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Sample records for cryst d65 148-155

  1. Comment on "Experimental study of the orientation dependence of indium incorporation in GaInN" [J. Cryst. Growth 433 (2016) 7-12

    Science.gov (United States)

    Monavarian, Morteza

    2016-07-01

    The authors of the title paper (J. Cryst. Growth 433 (2016) 7-12) reported on experimental comparison of indium incorporation efficiency in wide variety of orientations tilted from the basal plane toward a-plane (a-family planes) or m-plane (m-family planes) and some mixed planes. Despite a good investigation and useful information reported in this manuscript, some points of criticism, concerning the inclination angle calculations, optical characterizations of the layers, and the final conclusions are highlighted in this comment to consider.

  2. (η(6)-Benzene)(carbonato-κ(2) O,O')[di-cyclohex-yl(naphthalen-1-ylmeth-yl)phosphane-κP]ruthenium(II) chloro-form tris-olvate.

    Science.gov (United States)

    Gowrisankar, Saravanan; Neumann, Helfried; Spannenberg, Anke; Beller, Matthias

    2014-07-01

    The title compound, [Ru(CO3)(η(6)-C6H6){(C6H11)2P(CH2C10H7)}]·3CHCl3, was synthesized by carbonation of [RuCl2(η(6)-C6H6){(C6H11)2P(CH2C10H7)}] with NaHCO3 in methanol at room temperature. The Ru(II) atom is surrounded by a benzene ligand, a chelating carbonate group and a phosphane ligand in a piano-stool configuration. The crystal packing is consolidated by C-H⋯O and C-H⋯Cl hydrogen-bonding inter-actions between adjacent metal complexes and between the complexes and the solvent mol-ecules. The asymmetric unit contains one metal complex and three chloro-form solvent mol-ecules of which only one was modelled. The estimated diffraction contributions of the other two strongly disordered chloro-form solvent mol-ecules were substracted from the observed diffraction data using the SQUEEZE procedure in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155].

  3. Seperation of CsCl from LiCl-CsCl molten salt by cold finger melt cryst allization

    Energy Technology Data Exchange (ETDEWEB)

    Versey, Joshua R. [Dept. of Chemical and Materials Engineering and Nuclear Engineering Program University of Idaho, Idaho (United States); Phongikaroon, Supathorn [Dept. of Mechanical and Nuclear Engineering Virginia Commonwealth University, Richmond (Korea, Republic of); Simpson, Michael F. [Dept. of Metallurgical Engineering University of Utah, Utah (Korea, Republic of)

    2014-06-15

    This study provides a fundamental understanding of a cold finger melt crystallization technique by exploring the heat and mass transfer processes of cold finger separation. A series of experiments were performed using a simplified LiCl-CsCl system by varying initial CsCl concentrations (1, 3, 5, and 7.5 wt%), cold finger cooling rates (7.4, 9.8, 12.3, and 14.9 L/min), and separation times (5, 10, 15, and 30 min). Results showed a potential recycling rate of 0.36 g/min with a purity of 0.33 wt% CsCl in LiCl. A CsCl concentrated drip formation was found to decrease crystal purity especially for smaller crystal formations. Dimensionless heat and mass transfer correlations showed that separation production is primarily influenced by convective transfer controlled by cooling gas flow rate, where correlations are more accurate for slower cooling gas flow rates.

  4. 2-Vinylpyridine–tris(pentafluorophenylborane hexane monosolvate

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    Marcus Klahn

    2012-04-01

    Full Text Available The title compound, C7H7N·B(C6F53·C6H14, was obtained by the stoichiometric reaction of 2-vinylpyridine and tris(pentafluorophenylborane in toluene. The formed adduct exhibits a restricted rotation along the B—N bond resulting in an asymmetry, which can be also observed in the 19F NMR spectra. The B—N distance is equivalent to the distances found for 2-methylpyridine and 2-ethylpyridine B(C6F53 adducts. For the final refinement, the contributions of disordered solvent molecules were removed from the diffraction data with SQUEEZE in PLATON [van der Sluis & Spek (1990. Acta Cryst. A46, 194–201; Spek (2009. Acta Cryst. D65, 148–155].

  5. The Ste locus, a component of the parasitic cry-Ste system of Drosophila melanogaster, encodes a protein that forms crystals in primary spermatocytes and mimics properties of the beta subunit of casein kinase 2

    DEFF Research Database (Denmark)

    Bozzetti, M P; Massari, S; Finelli, P

    1995-01-01

    Males of Drosophila melanogaster lacking the Y chromosome-linked crystal locus show multiple meiotic alterations including chromosome disorganization and prominent crystal formation in primary spermatocytes. These alterations are due to the derepression of the X chromosome-linked Stellate sequenc...

  6. Bis{μ-cis-1,3-bis[(di-tert-butylphosphanyloxy]cyclohexane-κ2P:P′}bis[carbonylnickel(0] including an unknown solvent molecule

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    Klara J. Jonasson

    2014-05-01

    Full Text Available The title compound, [Ni2(C22H46P2O22(CO2], is located about a centre of inversion with the Ni0 atom within a distorted trigonal–planar geometry. The cyclohexyl rings are in the usual chair conformation with the 1,3-cis substituents equatorially oriented. No specific intermolecular interactions are noted in the crystal packing. A region of disordered electron density, most probably a disordered deuterobenzene solvent molecule, was treated using the SQUEEZE routine in PLATON [Spek (2009. Acta Cryst. D65, 148–155]. Its formula mass and unit-cell characteristics were not taken into account during refinement.

  7. Abacavir methanol 2.5-solvate

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    Phuong-Truc T. Pham

    2009-08-01

    Full Text Available The structure of abacavir (systematic name: {(1S,4R-4-[2-amino-6-(cyclopropylamino-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol, C14H18N6O·2.5CH3OH, consists of hydrogen-bonded ribbons which are further held together by additional hydrogen bonds involving the hydroxyl group and two N atoms on an adjacent purine. The asymmetric unit also contains 2.5 molecules of methanol solvate which were grossly disordered and were excluded using SQUEEZE subroutine in PLATON [Spek, (2009. Acta Cryst. D65, 148–155].

  8. 1-[2,2-Bis(1,3-benzimidazol-1-ylmethyl-3-bromopropyl]-1,3-benzimidazole

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    Tai-Bao Wei

    2011-07-01

    Full Text Available The title compound, C26H23BrN6, has been synthesized as a potential ligand for the construction of metal–organic frameworks. The three benzimidazolyl groups present three potential coordination nodes. The dihedral angles between the benzimidazole ring systems are 74.03 (10, 66.49 (9 and 74.09 (9°. The structure contains large voids, which contain highly disordered solvent molecules that may be CH3CH2OH. Since the solvent molecules could not be located, the PLATON/SQUEEZE procedure [Spek (2009. Acta Cryst. D65, 148–155] was used.

  9. EDM-DEDM and protein crystal structure solution.

    Science.gov (United States)

    Caliandro, Rocco; Carrozzini, Benedetta; Cascarano, Giovanni Luca; Giacovazzo, Carmelo; Mazzone, Anna Maria; Siliqi, Dritan

    2009-05-01

    Electron-density modification (EDM) procedures are the classical tool for driving model phases closer to those of the target structure. They are often combined with automated model-building programs to provide a correct protein model. The task is not always performed, mostly because of the large initial phase error. A recently proposed procedure combined EDM with DEDM (difference electron-density modification); the method was applied to the refinement of phases obtained by molecular replacement, ab initio or SAD phasing [Caliandro, Carrozzini, Cascarano, Giacovazzo, Mazzone & Siliqi (2009), Acta Cryst. D65, 249-256] and was more effective in improving phases than EDM alone. In this paper, a novel fully automated protocol for protein structure refinement based on the iterative application of automated model-building programs combined with the additional power derived from the EDM-DEDM algorithm is presented. The cyclic procedure was successfully tested on challenging cases for which all other approaches had failed.

  10. 10,21-Dimethyl-2,7,13,18-tetraphenyl-3,6,14,17-tetraazatricyclo[17.3.1.18,12]tetracosa-1(23,2,6,8(24,9,11,13,17,19,21-decaene-23,24-diol cyclohexane 0.33-solvate

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    Sushil K. Gupta

    2011-10-01

    Full Text Available The title compound, C46H40N4O2·0.33C6H12, was obtained unintentionally as a product of an attempted synthesis of a cadmium(II complex of the [2,6-{PhSe(CH22N=CPh}2C6H2(4-Me(OH] ligand. The full tetraiminodiphenol macrocyclic ligand is generated by the application of an inversion centre. The macrocyclic ligand features strong intramolecular O—H...N hydrogen bonds. The dihedral angles formed between the phenyl ring incorporated within the macrocycle and the peripheral phenyl rings are 82.99 (8 and 88.20 (8°. The cyclohexane solvent molecule lies about a site of overline{3} symmetry. Other solvent within the lattice was disordered and was treated with the SQUEEZE routine [Spek (2009. Acta Cryst. D65, 148–155].

  11. 2-(5-Iodo-2-oxoindolin-3-ylidenehydrazinecarbothioamide including an unknown solvate

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    Viviane Conceição Duarte de Bittencourt

    2014-06-01

    Full Text Available The molecule of the title compound, C9H7IN4OS, is almost planar (r.m.s. deviation = 0.0373 Å. In the molecule, N—H...N and N—H...O hydrogen bonds generate, respectively, S(5 and S(6 ring motifs. In the crystal, molecules are linked via N—H...O hydrogen bonds, forming chains propagating along [010]. These chains are linked via S...I contacts [3.4915 (16 Å], forming sheets lying parallel to (100. A region of disordered electron density, probably a disordered tetrahydrofuran solvent molecule, was treated using the SQUEEZE routine in PLATON [Spek (2009. Acta Cryst. D65, 148–155]. The formula mass and unit-cell characteristics were not taken into account during refinement.

  12. 5′′-(4-Nitrobenzylidene-7′-(4-nitrophenyl-1′′-methyl-1′,3′,5′,6′,7′,7a′-hexahydrodispiro[acenaphthylene-1,5′-pyrrolo[1,2-c][1,3]thiazole-6′,3′′-piperidine]-2,4′′(1H-dione including an unknown solvate

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    P. L. Nilantha Lakshman

    2013-08-01

    Full Text Available The title compound, C35H28N4O6S, crystallizes with two molecules in the asymmetric unit. In both molecules, the piperidine ring adopts a shallow-chair conformation, the thiazole ring adopts a twisted conformation about the Cm—N bond (m = methine and the pyrrole ring adopts an envelope conformation with the C atom shared with the thiazole ring as the flap. In the crystal, inversion dimers linked by pairs of C—H...O interactions generate R22(34 loops for one of the asymmetric molecules. Further C—H...O links also involving the other molecule lead to a three-dimesional network. The contribution of the highly disordered solvent to the scattering was removed with SQUEEZE option of PLATON [Spek (2009. Acta Cryst. D65, 148–155]. The solvent contribution is not included in the reported molecular weight and density.

  13. 1-Decyl-6-nitro-1H-benzimidazol-2(3H-one

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    Younes Ouzidan

    2011-11-01

    Full Text Available The title molecule, C17H25N3O3, is built up from fused six- and five-membered rings linked to a –C10H21 chain. The fused-ring system is essentially planar, the largest deviation from the mean plane being 0.009 (2 Å. The chain is roughly perpendicular to this plane, making a dihedral angle of 79.5 (2°. In the crystal, N—H...O hydrogen bonds build infinite chains along [010]. There are channels in the structure containing disordered hexane. The contribution of this solvent to the scattering power was suppressed using the SQUEEZE option in PLATON [Spek (2009. Acta Cryst. D65, 148–155].

  14. 2-(2-Chlorophenyl-N-cyclohexyl-2-oxoacetamide

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    Xiu-Dan Jin

    2013-04-01

    Full Text Available In the title compound, C14H16ClNO2, the cyclohexyl ring has a chair conformation. The dihedral angle between the benzene ring and the mean plane of the four planar C atoms of the cyclohexyl ring is 45.2 (3°. The two carbonyl groups are trans to one another, with an O=C—C=O torsion angle of −137.1 (3°. In the crystal, molecules are linked by N—H...O hydrogen bonds forming chains propagating along [001]. A region of disordered electron density, situated near the unit-cell corners, was treated using the SQUEEZE routine in PLATON [Spek (2009. Acta Cryst. D65, 148–155]. It gave a solvent-accessible void of ca 400 Å3 for only 21 electrons. It is probably due to traces of the solvent of crystallization and was not taken into account during structure refinement.

  15. 3,10,14,21-Tetrakis(4-methoxyphenylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21,2,4(9,5,7,10,13,15(20,16,18-decaen-12-one chloroform monosolvate

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    S. Gopinath

    2014-08-01

    Full Text Available The asymmetric unit of the title compound, C49H36O6·CHCl3, contains half an organic molecule, the complete molecule being generated by the operation of a crystallographic twofold rotation axis, and half a highly disordered chloroform molecule. The contribution to the diffraction pattern of the latter was removed using the program SQUEEZE in PLATON [Spek (2009. Acta Cryst. D65, 148–155]; the unit-cell characteristics take into account the presence of CHCl3. The dihedral angles between the planes of the naphthalene ring system and the methoxybenzene rings are 71.05 (7 (syn to the central C=O group and 57.27 (6° (anti to the central C=O group. In the crystal, molecules are linked by C—H...O interactions, generating C(12 chains running parallel to the b axis.

  16. 1,3,5-Tri-p-tolylpentane-1,5-diol

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    A. Thiruvalluvar

    2014-02-01

    Full Text Available In the title compound, C26H30O2, the central benzene ring forms dihedral angles of 14.85 (15 and 28.17 (14° with the terminal benzene rings. The dihedral angle between the terminal benzene rings is 32.14 (13°. The crystal packing exhibits two strong intermolecular O—H...O hydrogen bonds, forming directed four-membered co-operative rings. A region of disordered electron density, most probably disordered ethyl acetate solvent molecules, occupying voids of ca 519 Å3 for an electron count of 59, was treated using the SQUEEZE routine in PLATON [Spek (2009. Acta Cryst. D65, 148–155]. Their formula mass and unit-cell characteristics were not taken into account during refinement. The structure was refined as an inversion twin [absolute structure parameter = −0.3 (4].

  17. Carbonyl{3,3′-di-tert-butyl-5,5′-dimethoxy-2,2′-bis[(4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-yloxy]biphenyl-κ2P,P′}hydrido(triphenylphosphane-κPrhodium(I diethyl ether trisolvate

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    Detlef Selent

    2013-01-01

    Full Text Available In the title compound, [RhH(C74H68O8P2(C18H15P(CO]·3C4H10O, the CHP3 coordination set at the RhI ion is arranged in a distorted trigonal–bipyramidal geometry with the P atoms adopting equatorial coordination sites and the C atom of the carbonyl ligand as well as the H atom adopting the axial sites. The asymmetric unit contains two very similar molecules of the rhodium complex, two half-occupied diethyl ether molecules and further diethyl ether solvent molecules which could not be modelled successfully. Therefore contributions of the latter were removed from the diffraction data using the SQUEEZE procedure in PLATON [Spek (2009. Acta Cryst. D65, 148–155].

  18. Thermal effects on granules and direct determination of swelling ...

    African Journals Online (AJOL)

    STORAGESEVER

    2009-08-04

    Aug 4, 2009 ... DEA. UAA. Abidjan. Côte d'Ivoire, pp. 25-28. Larrigue S, Alvarez G, Cuvelier G, Flick D (2008). Swelling kinetics of waxy maize and starches at high temperatures and heating rates. Carbohydr. Polym. 73: 148-155. Leach HW, MC Cowen LD, Schoch JJ (1959). Structure of the starch granule swelling and ...

  19. Thermochemical Properties and Relative Stability of Polychlorinated Biphenyls.

    Czech Academy of Sciences Publication Activity Database

    Bureš, M.; Pekárek, Vladimír; Ocelka, T.

    2008-01-01

    Roč. 25, 2 (2008) , s. 148-155 ISSN 1382-6689 R&D Projects: GA ČR(CZ) GA104/07/1212 Institutional research plan: CEZ:AV0Z40720504 Keywords : pcb * dihedral angle * enthalpy of formation Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 1.051, year: 2008

  20. Uniform Structure of Eukaryotic Plasma Membrane: Lateral Domains in Plants

    Czech Academy of Sciences Publication Activity Database

    Malínská, Kateřina; Zažímalová, Eva

    2011-01-01

    Roč. 12, č. 2 (2011), s. 148-155 ISSN 1389-2037 R&D Projects: GA MŠk(CZ) LC06034 Institutional research plan: CEZ:AV0Z50380511 Keywords : Plasma membrane * microdomains * lateral segregation Subject RIV: ED - Physiology Impact factor: 2.886, year: 2011

  1. On the dynamics and constraints of batch culture growth of the cyanobacterium Cyanothece sp. ATCC 51142

    Czech Academy of Sciences Publication Activity Database

    Sinětova, Maria A.; Červený, Jan; Zavřel, Tomáš; Nedbal, Ladislav

    2012-01-01

    Roč. 162, č. 1 (2012), s. 148-155 ISSN 0168-1656 R&D Projects: GA MŠk(CZ) ED1.1.00/02.0073 Keywords : growth limitation * photoprotection * oscillations * Nitrogen fixation * microbial communication Subject RIV: EH - Ecology, Behaviour Impact factor: 3.183, year: 2012

  2. 4-(4-Bromophenyl-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4H-chromen-5(6H-one including an unknown solvate

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    S. Antony Inglebert

    2014-05-01

    Full Text Available In the title compound, C18H19BrN2O4, the chromene unit is not quite planar (r.m.s. deviation = 0.199 Å, with the methyl C atoms lying 0.027 (4 and 1.929 (4 Å from the mean plane of the chromene unit. The six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation, with the dimethyl-substituted C atom as the flap. The methylamine and nitro groups are slightly twisted from the chromene moiety, with C—N—C—O and O—N—C—C torsion angles of 2.7 (4 and −0.4 (4°, respectively. The dihedral angle between the mean plane of the chromene unit and the benzene ring is 85.61 (13°. An intramolecular N—H...O hydrogen bond generates an S(6 ring motif, which stabilizes the molecular conformation. In the crystal, molecules are linked via N—H...O hydrogen bonds, forming hexagonal rings lying parallel to the ab plane. A region of disordered electron density, most probably disordered ethanol solvent molecules, occupying voids of ca 432 Å3 for an electron count of 158, was treated using the SQUEEZE routine in PLATON [Spek (2009. Acta Cryst. D65, 148–155]. Their formula mass and unit-cell characteristics were not taken into account during refinement.

  3. (η6-Benzene)(carbonato-κ2 O,O′)[di­cyclohex­yl(naphthalen-1-ylmeth­yl)phosphane-κP]ruthenium(II) chloro­form tris­olvate

    Science.gov (United States)

    Gowrisankar, Saravanan; Neumann, Helfried; Spannenberg, Anke; Beller, Matthias

    2014-01-01

    The title compound, [Ru(CO3)(η6-C6H6){(C6H11)2P(CH2C10H7)}]·3CHCl3, was synthesized by carbonation of [RuCl2(η6-C6H6){(C6H11)2P(CH2C10H7)}] with NaHCO3 in methanol at room temperature. The RuII atom is surrounded by a benzene ligand, a chelating carbonate group and a phosphane ligand in a piano-stool configuration. The crystal packing is consolidated by C—H⋯O and C—H⋯Cl hydrogen-bonding inter­actions between adjacent metal complexes and between the complexes and the solvent mol­ecules. The asymmetric unit contains one metal complex and three chloro­form solvent mol­ecules of which only one was modelled. The estimated diffraction contributions of the other two strongly disordered chloro­form solvent mol­ecules were substracted from the observed diffraction data using the SQUEEZE procedure in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155]. PMID:25161531

  4. (η6-Benzene(carbonato-κ2O,O′[dicyclohexyl(naphthalen-1-ylmethylphosphane-κP]ruthenium(II chloroform trisolvate

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    Saravanan Gowrisankar

    2014-07-01

    Full Text Available The title compound, [Ru(CO3(η6-C6H6{(C6H112P(CH2C10H7}]·3CHCl3, was synthesized by carbonation of [RuCl2(η6-C6H6{(C6H112P(CH2C10H7}] with NaHCO3 in methanol at room temperature. The RuII atom is surrounded by a benzene ligand, a chelating carbonate group and a phosphane ligand in a piano-stool configuration. The crystal packing is consolidated by C—H...O and C—H...Cl hydrogen-bonding interactions between adjacent metal complexes and between the complexes and the solvent molecules. The asymmetric unit contains one metal complex and three chloroform solvent molecules of which only one was modelled. The estimated diffraction contributions of the other two strongly disordered chloroform solvent molecules were substracted from the observed diffraction data using the SQUEEZE procedure in PLATON [Spek (2009. Acta Cryst. D65, 148–155].

  5. (E-1-Phenylethanone semicarbazone

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    Hoong-Kun Fun

    2009-08-01

    Full Text Available In the title compound, C9H11N3O, the benzene ring is disordered over two positions with refined occupancies of 0.922 (5 and 0.078 (5. The program PLATON [Spek (2009. Acta Cryst. D65, 148–155] recommends the solution in the space group C2/m with a = 7.3050 (3, b = 6.6745 (2, c = 18.3853 (6 Å and β = 96.986 (2°. However, the large number of non-extinct reflections needed to be ignored if C2/m is chosen suggested that the space group is incorrect, even though the R values are lower than that for P21/c. The semicarbazone group is essentially planar, with a maximum deviation of 0.046 (1 Å for one of the N atoms. The mean plane of the semicarbazone group forms dihedral angles of 33.61 (8 and 39.1 (9° with the benzene ring of the major and minor components, respectively. In the crystal structure, molecules are linked by intermolecular N—H...O hydrogen bonds into extended chains along the c axis. The crystal structure is further stabilized by weak intermolucular C—H...π interactions.

  6. (1,6,7,12-Tetraazaperylene-κ2N,N′bis(4,4′,5,5′-tetramethyl-2,2′-bipyridyl-κ2N,N′ruthenium(II bis(hexafluoridophosphate acetonitrile trisolvate

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    Thomas Brietzke

    2014-06-01

    Full Text Available In the title compound, rac-[Ru(C14H16N22(C16H8N4](PF62·3C2H3N, discrete dimers of complex cations, [Ru(tmbpy2tape]2+, of opposite chirality are formed (tmbpy = tetramethylbipyridine; tape = tetraazaperylene, held together by π–π stacking interactions between the tetraazaperylene moieties with centroid–centroid distances in the range 3.563 (3–3.837 (3 Å. These interactions exhibit a parallel displaced π–π stacking mode. Additional weak C—H...π-ring and C—H...N and C—H...F interactions are found, leading to a three-dimensional architecture. The RuII atom is coordinated in a distorted octahedral geometry. The counter-charge is provided by two hexafluoridophosphate anions and the asymmetric unit is completed by three acetonitrile solvent molecules of crystallization. Four F atoms of one PF6− anion are disordered over three sets of sites with occupancies of 0.517 (3:0.244 (3:0.239 (3. Two acetonitrile solvent molecules are highly disordered and their estimated scattering contribution was subtracted from the observed diffraction data using the SQUEEZE option in PLATON [Spek (2009. Acta Cryst. D65, 148–155].

  7. Aqua(μ-cone-26,28-dibutoxy-25,27-bis{N-[5-(dimethylaminonaphthalene-1-sulfonyl]carbamoylmethoxy}-5,11,17,23-tetrakis(1,1-dimethylethylcalix[4]arene(2−disodium acetonitrile tetrasolvate

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    Pogisego Dinake

    2012-04-01

    Full Text Available The structure of the title complex, [Na2(C80H98N4O10S2(H2O]·4CH3CN, obtained after crystallization from acetonitrile, contains two formula units in the asymmetric unit (Z′ = 2 and an estimated four molecules of acetonitrile per calixarene moiety. It is unusual for two Na+ ions to occupy the lower rims of the cone calix[4]arene, as in this case, with one Na+ ion forming two O→ Na+ coordinate bonds with the two butoxy groups and four such bonds with the two N-dansyl carboxamide groups, forming six dative bonds between Na+ and O. On the other hand, the other Na+ ion forms only five O→Na+ coordinate bonds on the far end of the calix[4]arene lower rim, bringing the two dansyl groups in close proximity with each other. There also appears to be an O→Na+ coordination coming from a dangling water molecule. The structure contained both resolved and poorly resolved solvent molecules. The latter were treated using the SQUEEZE routine in PLATON [Spek (2009. Acta Cryst. D65, 148–155].

  8. 5,10,15,20-Tetrakis(4-acetyloxyphenylporphyrin including an unknown solvate

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    Micael D. Miranda

    2012-12-01

    Full Text Available Molecules of the title compound, C52H38N4O8, are located on an inversion center so that the asymmetric cell contains one half of the molecule. The macrocycle exhibits a ruffled conformation with a maximum deviation of 0.16 Å for the 24 macrocycle atoms: the dihedral angle between adjacent five-membered rings is 5.13 (19°. The benzene rings are rotated by 70.25 (19° with respect to their adjacent protonated five-membered rings, and by 65.56 (19° with respect to the unprotonated rings. The porphyrin conformation is supported by bifurcated N—H...(N,N hydrogen bonds. The structure contained poorly resolved solvent molecules in voids of volume 217 Å3 per unit cell. The latter were treated using the SQUEEZE routine in PLATON [Spek (2009. Acta Cryst. D65, 148–155]. As the solvent could not be identified exactly, it was not included in the calculation of the overall formula weight, density and absorption coefficient.

  9. Chlorido(pyridine-κN(5,10,15,20-tetraphenylporphyrinato-κ4Ncobalt(III chloroform hemisolvate

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    Yassin Belghith

    2012-08-01

    Full Text Available In the title complex, [CoCl(C44H28N4(C5H5N]·0.5CHCl3 or [CoIII(TPPCl(py]·0.5CHCl3 (where TPP is the dianion of tetraphenylporphyrin and py is pyridine, the average equatorial cobalt–pyrrole N atom bond length (Co—Np is 1.958 (7 Å and the axial Co—Cl and Co—Npy distances are 2.2339 (6 and 1.9898 (17 Å, respectively. The tetraphenylporphyrinate dianion exhibits an important nonplanar conformation with major ruffling and saddling distortions. In the crystal, molecules are linked via weak C—H...π interactions. In the difference Fourier map, a region of highly disordered electron density was estimated using the SQUEEZE routine [PLATON; Spek (2009, Acta Cryst. D65, 148–155] to be equivalent to one half-molecule of CHCl3 per molecule of the complex.

  10. Tetrakis(μ3-2-{[1,1-bis(hydroxymethyl-2-oxidoethyl]iminomethyl}-6-nitrophenolatotetracopper(II

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    Eduard N. Chygorin

    2014-02-01

    Full Text Available The title cluster, [Cu4(C11H12N2O64], was obtained from the Cu0–FeCl2·4H2O–H4L–Et3N–DMF reaction system (in air, where H4L is 2-hydroxymethyl-2{[(2-hydroxy-3-nitrophenylmethylidene]amino}propane-1,3-diol and DMF is dimethylformamide. The asymmetric unit consists of one Cu2+ ion and one dianionic ligand; a -4 symmetry element generates the cluster, which contains a {Cu4O4} cubane-like core. The metal ion has an elongated square-based pyramidal CuNO4 coordination geometry with the N atom in a basal site. An intramolecular O—H...O hydrogen bond is observed. The solvent molecules were found to be highly disordered and their contribution to the scattering was removed with the SQUEEZE procedure in PLATON [Spek (2009. Acta Cryst. D65, 148–155], which indicated a solvent cavity of volume 3131 Å3 containing approximately 749 electrons. These solvent molecules are not considered in the given chemical formula.

  11. Bis(2-amino-1,3-benzothiazole-κN3dichloridozinc(II ethanol hemisolvate

    Directory of Open Access Journals (Sweden)

    Young-Inn Kim

    2012-02-01

    Full Text Available In the title compound, [ZnCl2(C7H6N2S2]·0.5CH3CH2OH, the ZnII atom is coordinated by two N atoms of two 2-aminobenzothiazole ligands and two Cl atoms within a distorted tetrahedral geometry. The dihedral angle between the N/Zn/N and Cl/Zn/Cl planes is 86.22 (7°. The benzothiazole molecules are almost perpendicular to each other, forming a dihedral angle of 80.20 (8°. The molecular structure is stabilized by intramolecular N—H...Cl hydrogen bonds. In the crystal, intermolecular N—H...Cl hydrogen bonds link the molecules into a three-dimensional network. The SQUEEZE procedure in PLATON [Spek (2009. Acta Cryst. D65, 148–155] was used to model a disordered ethanol solvent molecule; the calculated unit-cell data allow for the presence of half of this molecule in the asymmetric unit.

  12. (Acetonitrile{2-[bis(pyridin-2-ylmethyl-κ2Namino-κN]-N-(2,6-dimethylphenylacetamide-κO}(perchlorato-κOzinc (acetonitrile{2-[bis(pyridin-2-ylmethyl-κ2Namino-κN]-N-(2,6-dimethylphenylacetamide-κO}zinc tris(perchlorate

    Directory of Open Access Journals (Sweden)

    Ove Alexander Høgmoen Åstrand

    2013-02-01

    Full Text Available In the title salt, [Zn(C22H24N4O(CH3CN][Zn(ClO4(C22H24N4O(CH3CN](ClO43, two differently coordinated zinc cations occur. In the first complex, the metal ion is coordinated by the N,N′,N′′,O-tetradentate acetamide ligand and an acetonitrile N atom, generating an approximate trigonal–bipyramidal coordination geometry, with the O atom in an equatorial site and the acetonitrile N atom in an axial site. In the second complex ion, a perchlorate ion is also bonded to the zinc ion, generating a distorted trans-ZnO2N4 octahedron. Of the uncoordinating perchlorate ions, one lies on a crystallographic twofold axis and one lies close to a twofold axis and has a site occupancy of 0.5. N—H...O and N—H...(O,O hydrogen bonds are observed in the crystal. Disordered solvent molecules occupy about 11% of the unit-cell volume; their contribution to the scattering was removed with the SQUEEZE routine of the PLATON program [Spek (2009. Acta Cryst. D65, 148–155.].

  13. Herding, minority game, market clearing and efficient markets in a simple spin model framework

    Czech Academy of Sciences Publication Activity Database

    Krištoufek, Ladislav; Vošvrda, Miloslav

    2017-01-01

    Roč. 54, č. 1 (2017), s. 148-155 ISSN 1007-5704 R&D Projects: GA ČR(CZ) GBP402/12/G097 EU Projects: European Commission(XE) 612955 - FINMAP Institutional support: RVO:67985556 Keywords : Ising model * Efficient market hypothesis * Monte Carlo simulation Subject RIV: AH - Economics OBOR OECD: Applied Economics, Econometrics Impact factor: 2.784, year: 2016 http://library.utia.cas.cz/separaty/2017/E/kristoufek-0474986.pdf

  14. Octakis(dimethyl sulfoxide-κOcerium(III μ6-oxido-dodeca-μ2-oxido-hexaoxidohexamolybdate(VI dimethyl sulfoxide tetrasolvate

    Directory of Open Access Journals (Sweden)

    Arbia Ben Khélifa

    2012-07-01

    Full Text Available The title complex, [Ce(C2H6OS8]2[Mo6O19]3·4C2H6OS, was obtained as a byproduct of the reaction of [(C4H94N]2[Mo6O19] with Ce(NO33·6H2O and phthalic acid in dimethylsulfoxide solution. The asymmetric unit consists of a complex [Ce(C2H6OS8]3+ cation, one and a half of the Lindqvist-type [Mo6O19]2− polyanions and two dimethylsulfoxide solvent molecules; the half polyanion lies on an inversion center. The Ce3+ ion is coordinated by eight dimethylsulfoxide ligands through the O atoms in the form of a distorted square antiprism. The Ce—O bond lengths range from 2.429 (6 to 2.550 (5 Å. The cohesion of the structure is ensured by S...O [3.115 (6, 3.242 (10 and 3.12 (3 Å], O...O [3.037 (10 Å] and C—H...O interactions between cations and anions. The S and C atoms of a dmso ligand are disordered over three sites in a 0.45:0.30:0.25 ratio. The dimethylsulfoxide solvent molecules are highly disordered and could not be modelled successfully; their contribution was therefore removed from the refinement using the SQUEEZE routine in PLATON [Spek (2009. Acta Cryst. D65, 148–155]. Potential solvent-accessible voids of 500.0 Å3 occur in the crystal structure.

  15. 3-(1H-Indol-3-yl-2-(2-nitrobenzenesulfonamidopropanoic acid including an unknown solvate

    Directory of Open Access Journals (Sweden)

    Islam Ullah Khan

    2012-07-01

    Full Text Available In the title compound, C17H15N3O6S, which crystallized with highly disordered methanol and/or water solvent molecules, the dihedral angle between the the indole and benzene ring systems is 5.3 (2°, which allows for the formation of intramolecular π–π stacking interactions [centroid–centroid separations = 3.641 (3 and 3.694 (3 Å] and an approximate overall U-shape for the molecule. In the crystal, dimers linked by pairs of Ns—H...Oc (s = sulfonamide and c = carboxylate hydrogen bonds generate R22(10 loops, whereas Ni—H...π (i = indole interactions lead to chains propagating in [100] or [010]. Together, these lead to a three-dimensional network in which the solvent voids are present as intersecting (two-dimensional systems of [100] and [010] channels. The title compound was found to contain a heavily disordered solvent molecule, which could be methanol or water or a mixture of the two. Due to its uncertain nature and the unresolvable disorder, the data were processed with the SQUEEZE option in PLATON [Spek (2009. Acta Cryst. D65, 148–155], which revealed 877.8 Å3 of solvent-accessible volume per unit cell and 126 electron-units of scattering density or 109.7 Å3 (16 electron units per organic molecule.. This was not included in the calculations of overall formula weight, density and absorption coefficient.

  16. Advances in membrane protein crystallography: in situ and in meso data collection

    International Nuclear Information System (INIS)

    Weyand, Simone; Tate, Christopher G.

    2015-01-01

    Membrane protein structural biology has made tremendous advances over the last decade but there are still many challenges associated with crystallization, data collection and structure determination. Two independent groups, Axford et al. [(2015), Acta Cryst. D71, 1228–1237] and Huang et al. [(2015), Acta Cryst. D71, 1238–1256], have published methods that make a major contribution to addressing these challenges

  17. Advances in membrane protein crystallography: in situ and in meso data collection

    Energy Technology Data Exchange (ETDEWEB)

    Weyand, Simone, E-mail: sw644@cam.ac.uk [Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, Cambridge CB2 1GA (United Kingdom); Tate, Christopher G., E-mail: sw644@cam.ac.uk [MRC Laboratory of Molecular Biology, Cambridge Biomedical Campus, Francis Crick Avenue, Cambridge CB2 0QH (United Kingdom)

    2015-05-23

    Membrane protein structural biology has made tremendous advances over the last decade but there are still many challenges associated with crystallization, data collection and structure determination. Two independent groups, Axford et al. [(2015), Acta Cryst. D71, 1228–1237] and Huang et al. [(2015), Acta Cryst. D71, 1238–1256], have published methods that make a major contribution to addressing these challenges.

  18. A facile synthesis of 1,2,3-triazolyl indole hybrids via SbCl3 ...

    Indian Academy of Sciences (India)

    Ponnuswamy A and Jagatheesan R 2011 Acta Cryst. E67 o2707. 27. Fun H K, Hemamalini M, Shanmugavelan P,. Ponnuswamy A and Jagatheesan R 2011 Acta Cryst. E67 o2776. 28. Sundberg R J 1996 The Chemistry of Indoles, New York: Academic Press 113. 29. (a) Saxton J E 1997 Nat. Prod. Rep. 14 559; (b) Toyota.

  19. Comparative Studies on Optical and Electronic Behavior of ...

    Indian Academy of Sciences (India)

    Prabu Mani

    2018-05-29

    May 29, 2018 ... And these dodecahedrons are connected through chelidamic acid ligand ... acid based lanthanide coordination polymers. ...... 3-carboxylate and oxalate ligands Dalton Trans. ... dicarboxylic acid and oxalic acid ligands Cryst.

  20. Nucleobase assemblies supported by uranyl cation coordination ...

    Indian Academy of Sciences (India)

    organic hybrid materials using smaller building blocks, which can be ..... nucleobase analogs, in addition to the presence of car- boxylate ... R 2004 Cryst. Eng. Comm. .... Sheldrick G M 2000 SADABS 2.0 (Germany: University of Göttingen). 76.

  1. Two Beam Energy Exchange in Hybrid Liquid Crystal Cells with Photorefractive Field Controlled Boundary Conditions (Postprint)

    Science.gov (United States)

    2016-09-12

    axis modulation. © 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license...Miniewicz, Appl . Phys. Lett. 74, 2924 (1999). 6 S. Bartkiewicz, K. Matczyszyn, A. Miniewicz, and F. Kajzar, Opt. Commun. 187, 257 (2001). 7 G. P...1997). 9 H. Ono and N. Kawatsuki, J. Appl . Phys. 85, 2482 (1999). 10 G. Cook, J. L. Carns, M. A. Saleh, and D. R. Evans, Mol. Cryst. Liq. Cryst. 453

  2. Bis(1,3-dimethyl-1H-imidazolium hexafluorosilicate methanol 0.33-solvate

    Directory of Open Access Journals (Sweden)

    Maxim V. Borzov

    2013-08-01

    Full Text Available The title compound, 6C5H9N2+·3SiF62−·CH3OH, (I, was prepared by recrystallization of the crude salt from methanol along with solvent-free 2C5H9N2+·SiF62− (II. Crystals of these solvatomorphs can be separated manually. The solvate (I crystallizes in a rare hexagonal space group P6/mcc. Its asymmetric unit comprises one half of an imidazolium cation bisected by the crystallographic m-plane, one-sixth and one-twelfth of two crystallographically independent SiF62– dianions (Si atoms are located on the 3.2 and 6/m inversion centres, and one-twelfth of a methanol molecule (C atoms are situated on the 622 inversion centres, other atoms are disordered between general positions. In (I, all F atoms of 3.2-located SiF62– dianions participate in the formation of symmetry-equivalent contacts to the H atoms of imidazolium fragments, thus forming rod-type ensembles positioned on the -6 axes. These `pillar' rods are, in turn, F...H interlinked through SiF62– dianions disordered around the 6/m centres. The twelvefold disordered methanol molecules are appended to this array by O—H...F hydrogen bonds to the 6/m located SiF62– dianions. In terms of graph-set notation, the first and second level networks in (I are N1 = C22(7[3R44(14]D22(4 and N2 = D22(5 (C—H...O hydrogen bonds are not considered. After locating all symmetrically independent atoms in the cation and anions, there remained a strong (> 3 e Å−3 residual electron density peak located at the 622 inversion centre. Treatment of this pre-refined model with the SQUEEZE procedure in PLATON [Spek (2009. Acta Cryst. D65, 148–155] revealed two voids per unit cell, indicative of the presence of the solvent methanol molecule disordered about the 622 inversion centre.

  3. Piezoelectric and Electrostrictive Materials for Transducer Applications. Volume 2.

    Science.gov (United States)

    1988-03-01

    Dariington, J. Appi. Phys. 43, 4951 (1972).I 17Z. Ujina and J. Handerek, Acta Physica Polonica A53, 665 (1978). 18Z. Q. Zhuang, M. J. Haun, S. J...Solution System. Part V: Theoretical Calculations." J. Appi. Phys. (submritted). 5 A. M. Glazer, S. A. Mabud, and R. Clarke, Acta Cryst. B34, 1060 (1978...Clarke, Acta Cryst.. B34, 1060 (1978). 12A. Amrin. R. E. Newham, and L. E. Cross, J. Solid State Chemissry 37, 248 (198 1). 13 M. j. Haun, E

  4. Structure/Property Relationships of Siloxane-Based Liquid Crystalline Materials

    Science.gov (United States)

    1992-05-01

    1974). (6) Goossens , N.J.,., Mol. Cryst. Liq. Cryst., 12,237-244(1971). (7) Gray, G.W. and Goodby, J.W.G., Smectic Liquid Crystals- Textures and...pp 30-105, (1989). 42 (59) Richards , R.D.C., Hawthorne, W.D., Hill, J.S., White, M.S., Lacey, D., Semlyen, J.A., Gray, G.W., and Kendrick, T.C., J...946(1985). (30) Davidson, P. and Levelut, A.M., J. Phys., 49, 689-695(1988). (31) Richards , R.D.C., Hawthorne, W.D., Hill, J.S., White, M.S., Lacey

  5. Systematic Modelling and Crystal Size Distribution Control for Batch Crystallization Processes

    DEFF Research Database (Denmark)

    Abdul Samad, Noor Asma Fazli; Singh, Ravendra; Sin, Gürkan

    Crystallization processes form an important class of separation methods that are frequently used in the chemical, the pharmaceutical and the food industry. The specifications of the crystal product are usually given in terms of crystal size, shape and purity. In order to predict the desired cryst...

  6. Integration of Generic Multi-dimensional Model and Operational Policies for Batch Cooling Crystallization

    DEFF Research Database (Denmark)

    Abdul Samad, Noor Asma Fazli; Singh, Ravendra; Sin, Gürkan

    2011-01-01

    Crystallization processes form an important class of separation methods that are frequently used in the chemical, the pharmaceutical and the food industry. The specifications of the crystal product are usually given in terms of crystal size, shape and purity. In order to predict the desired cryst...

  7. Recent studies of point defects by Huang scattering of x rays

    International Nuclear Information System (INIS)

    Maeta, Hiroshi

    1977-01-01

    Huang scattering allows the measurements of the symmetry and strength of point defects produced by irradiations and constitutes a very sensitive method for observing the clustering that occurs during irradiations or annealings. In the present review, the principles and characteristics of the Huang scattering and recent investigations using this technique are described. [J.Cryst.Soc.Japan 19,231(1977)] (auth.)

  8. 3,4,5-Tri-dodecyloxybenzoic acid: optimisation and scale-up of the synthesis

    NARCIS (Netherlands)

    Hersmis, M.C.; Spiering, A.J.H.; Waterval, R.J.M.; Meuldijk, J.; Vekemans, J.A.J.M.; Hulshof, L.A.

    2001-01-01

    The synthesis of tris-O-dodecyl-gallic acid [3,4,5-tris(dodecyloxy)benzoic acid] - a versatile building block for org. liq. cryst. materials - has been selected for fine chem. scale-up. A large-scale procedure of the alkylation of Me gallate with dodecyl bromide was optimized with exptl. design

  9. Introduction of an electron push-pull system yields a planar Red ...

    Indian Academy of Sciences (India)

    form a one-dimensional chain-like structure (figure S2). Molecule III crystallized in a ... value for the laplacian22 ( ρbcp) supports a closed shell. C=O...π interaction .... Nishio M, Umezawa Y, Honda K, Tsuboyama S and. Suezawa H 2009 Cryst ...

  10. Role of Steric Hindrance in the Crystal Packing of Z′ = 4 Superstructure of Trimethyltin Hydroxide

    KAUST Repository

    Dey, S.; Schö nleber, A.; Mondal, S.; Ali, S. I.; van Smaalen, S.

    2018-01-01

    The roomerature crystal structure of trimethyltin hydroxide, (CH)SnOH, has been described by Anderson et al. [Cryst. Growth Des. 2011, 11, 820-826] as a 2a × 2b × 8c, 32-fold superstructure. We report a a × b × 8c, eight-fold superstructure

  11. Influence of crystal–melt interface shape on self-seeding and single ...

    Indian Academy of Sciences (India)

    Unknown

    Self-seeding; orientation; interface shape; antimonide crystals; VDS technique. 1. Introduction ... fundamental characteristics of source materials, various crystal growth models ... to the temperature 50°C above the melting temperature of the crystals ..... Gadkari D B, Lal K B, Shah A P and Arora B M 1997 J. Cryst. Growth 173 ...

  12. Measurement of Refractive Indices of CdSiP2 at Temperatures from 90 to 450 K (Postprint)

    Science.gov (United States)

    2018-01-05

    Highway, Suite 1204, Arlington, VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be subject...crystals,” J. Cryst. Growth 312(8), 1127–1132 (2010). 4. P. Brand , B. Boulanger, P. Segonds, V. Kemlin, P. G. Schunemann, K. T. Zawilski, B. Ménaert

  13. Significance of calculated cluster conformations of benzene: comment on a publication by D. E. Williams

    NARCIS (Netherlands)

    van de Waal, B.W.

    1981-01-01

    Results of potential-energy minimization, applied to clusters of benzene molecules, have been reported recently by Williams [Acta Cryst. (1980), A36, 715-723]. Two stable tridecamer clusters were found and compared with a 13-molecule fragment from crystalline orthorhombic benzene. In this comment

  14. Ab initio work function of elemental metals

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Rosengaard, N. M.

    1992-01-01

    We have used a recently developed self-consistent Green’s-function technique based on tight-binding linear-muffin-tin-orbital theory to calculate the work function for the close-packed surfaces of 37 elemental metals. The results agree with the limited experimental data obtained from single cryst...

  15. Liquid-crystalline side chain block copolymers - synthesis, morphology and LC behavior

    NARCIS (Netherlands)

    Arnold, M.; Poser, S.; Fischer, H.R.; Frank, W.; Utschick, H.

    1994-01-01

    Side-chain liq.-cryst. 2-hydroxyethyl methacrylate-styrene diblock copolymer (I) was prepd. by polymn. of 2-(trimethylsiloxy)ethyl methacrylate with styrene with further treatment with cholesteryl chloroformate. Morphol. and phase behavior of I were investigated. [on SciFinder (R)

  16. C9H14N

    Indian Academy of Sciences (India)

    J. Chem. Sci. Vol. 128, No. 7, July 2016, pp. 1037–1045. c Indian Academy of ..... Teraski O, Barry J C and Thomas J M 1987 Nature ... Betteridge P W, Carruthers J R, Cooper R I, Prout K and ... Clegg W and Watson D G 2007 Acta Cryst.

  17. Polynuclear and one-dimensional cyanide-bridged heterobimetallic ...

    Indian Academy of Sciences (India)

    JINGWEN SHI

    2018-02-07

    Feb 7, 2018 ... complexes: synthesis, crystal structures and magnetic properties. JINGWEN ... Introduction. In the recent past decades, many effective strategies have ..... organization of single molecule magnets on surfaces. Chem. Soc. Rev. ... Spin Crossover Coordination Polymer Cryst. Growth. Des. 17 2736. 17. Kaneko ...

  18. Structural study of nanosized yttrium-doped CaMnO3 perovskites

    Indian Academy of Sciences (India)

    Administrator

    Mater. 10 2461. Rodriguez-Carvajal J 1990 Collected abstract of powder di- ffraction meeting, Toulouse, p. 127. Shannon R D 1976 Acta Cryst. A32 751. Woodward P M, Vogt T, Cox D E, Arulraj A, Rao C N R,. Karen P and Cheetham A K 1998 Chem. Mater. 10 3652. Wunderlich F, Leisegang T and Weissbach T 2010 Phys.

  19. ORF Alignment: NC_000917 [GENIUS II[Archive

    Lifescience Database Archive (English)

    Full Text Available ... Template pdb|1SZ1|B Chain B, Mechanism Of Cca-Adding ... Enzymes Specificity Revealed By Cryst...al Structures Of ... Ternary Complexes pdb|1SZ1|A Chain A, Mechanism Of ... Cca-Adding Enzym...es Specificity Revealed By Crystal ... Structures Of Ternary Complexes pdb|1

  20. Dynamic quantum crystallography

    DEFF Research Database (Denmark)

    Hoser, Anna A.; Madsen, Anders Østergaard

    2017-01-01

    In the first paper of this series [Hoser & Madsen (2016). Acta Cryst. A72, 206-214], a new approach was introduced which enables the refinement of frequencies of normal modes obtained from ab initio periodic computations against single-crystal diffraction data. In this contribution, the performance...

  1. Determinação do ponto de colheita na produção de alho Determination of the harvest date for garlic cultivars

    Directory of Open Access Journals (Sweden)

    Carlos Manoel de Oliveira

    2003-09-01

    Full Text Available O ponto de colheita de cultivares de alho tropical foi obtido através de um experimento conduzido na UFLA (MG, no delineamento de blocos casualizados, em esquema fatorial 4 x 5, com quatro repetições, avaliando quatro cultivares (Gigante Curitibanos, Gravatá, Gigante Lavínia e Gigante Roxo e cinco épocas de colheita (134, 141, 148, 155 e 162 dias após o plantio. Avaliou-se a produtividade total de plantas, produtividade total de bulbos e características físico-químicas (teor de sólidos solúveis, acidez titulável e índice de pH. Os resultados obtidos permitiram verificar que as épocas de colheita influenciaram significativamente a produção e as características físico-químicas. A máxima produtividade foi obtida aos 148 e 156 dias após plantio, períodos em que se observou também aumento nas concentrações de sólidos solúveis e ácidos orgânicos no suco do alho.The harvest point for tropical garlic cultivars was determined through an experiment carried out in the Universidade Federal de Lavras, Brazil, with randomized block design, in a 4 x 5 factorial scheme, four replications, testing four cultivars: Gigante Curitibanos, Gravatá, Gigante Lavínia and Gigante Roxo and five harvesting dates: 134, 141, 148, 155 and 162 days after planting. The total yield of plant, total yield of garlic bulbs and physical-chemical characteristics (soluble acids content, titrable acidity and pH indices were determined. The harvest date influenced significantly the yield and physical-chemical characteristics: Maximum yield, soluble solids concentration, and organic acids in garlic juice were obtained when harvesting at 148 and 156 days after planting date.

  2. A third monoclinic polymorph of 3,4,5-trihydroxybenzoic acid monohydrate

    Directory of Open Access Journals (Sweden)

    Güneş Demirtaş

    2011-06-01

    Full Text Available The title compound, C7H6O5·H2O, is a new polymorph of the structures reported by Jiang et al. (2000 [Acta Cryst. C56, 594–595] and Okabe et al. (2001 [Acta Cryst. E57, o764–o766]. The gallic acid molecule is essentially planar (r.m.s. deviation = 0.550 Å. An intramolecular O—H...O hydrogen bond occurs in the gallic acid molecule, which is linked to the water molecule by a further O—H...O hydrogen bond. In the crystal, the components are linked by O—H...O hydrogen bonds. The hydrogen-bonding pattern differs from those reported for the previous polymorphs.

  3. A nanoscale characterisation of extended defects in glassy-like As2Se3 semiconductors with PAL technique

    International Nuclear Information System (INIS)

    Shpotyuk, O.; Kovalskiy, A.; Filipecki, J.; Hyla, M.; Kozdras, A.

    2003-01-01

    A meaningful interpretation of positron lifetime characteristics for glassy-like g-As 2 Se 3 is developed taking into account calculations of Jensen et al. (J. Non-Cryst. Solids 170 (1994) 57) for positrons trapped by free-volume extended defects in orthorhombic As 2 Se 3 and void volume distribution for 146-atoms layer-biased model of amorphous As 2 Se 3 presented by Popescu (J. Non-Cryst. Solids 35-36 (1980) 549). The obtained results are compared for samples having different thermal pre-history. Two groups of experimental results with close lifetime characteristics are distinguished for each of the investigated samples. This feature is explained in terms of average positron lifetime by applying two-state positron trapping model for mathematical treatment of the obtained spectra

  4. A nanoscale characterisation of extended defects in glassy-like As{sub 2}Se{sub 3} semiconductors with PAL technique

    Energy Technology Data Exchange (ETDEWEB)

    Shpotyuk, O.; Kovalskiy, A.; Filipecki, J.; Hyla, M.; Kozdras, A

    2003-12-31

    A meaningful interpretation of positron lifetime characteristics for glassy-like g-As{sub 2}Se{sub 3} is developed taking into account calculations of Jensen et al. (J. Non-Cryst. Solids 170 (1994) 57) for positrons trapped by free-volume extended defects in orthorhombic As{sub 2}Se{sub 3} and void volume distribution for 146-atoms layer-biased model of amorphous As{sub 2}Se{sub 3} presented by Popescu (J. Non-Cryst. Solids 35-36 (1980) 549). The obtained results are compared for samples having different thermal pre-history. Two groups of experimental results with close lifetime characteristics are distinguished for each of the investigated samples. This feature is explained in terms of average positron lifetime by applying two-state positron trapping model for mathematical treatment of the obtained spectra.

  5. Irreversible altering of crystalline phase of phase-change Ge-Sb thin films

    International Nuclear Information System (INIS)

    Krusin-Elbaum, L.; Shakhvorostov, D.; Cabral, C. Jr.; Raoux, S.; Jordan-Sweet, J. L.

    2010-01-01

    The stability of the crystalline phase of binary phase-change Ge x Sb 1-x films is investigated over a wide range of Ge content. From Raman spectroscopy we find the Ge-Sb crystalline structure irreversibly altered after exposure to a laser beam. We show that with increasing beam intensity/temperature Ge agglomerates and precipitates out in the amount growing with x. A simple empirical relation links Ge precipitation temperature T Ge p to the rate of change dT cryst /dx of crystallization, with the precipitation easiest on the mid-range x plateau, where T cryst is nearly constant. Our findings point to a preferable 15% < or approx. x < 50% window, that may achieve the desired cycling/archival properties of a phase-change cell.

  6. PDF analysis on re-crystallized structure from amorphous BiT

    Energy Technology Data Exchange (ETDEWEB)

    Yoneda, Yasuhiro [Japan Atomic Energy Research Institute, Synchrotron Radiation Research Center, Kouto 1-1-1, Mikazuki-cho, Sayo-gun, Hyogo 679-5148 (Japan)]. E-mail: yoneda@spring8.or.jp; Kohara, Shinji [Synchrotron Radiation Research Laboratory, Japan Synchrotron Radiation, Research Institute, Kouto 1-1-1, Mikazuki-cho, Sayo-gun, Hyogo 679-5198 (Japan); Hamazaki, Shin' ichi [Department of Electronics, Iwaki Meisei University, Iino 5-5-1, Chuohdai, Fukushima 970-8551 (Japan); Takashige, Masaaki [Department of Electronics, Iwaki Meisei University, Iino 5-5-1, Chuohdai, Fukushima 970-8551 (Japan); Mizuki, Jun' ichiro [Japan Atomic Energy Research Institute, Synchrotron Radiation Research Center, Kouto 1-1-1, Mikazuki-cho, Sayo-gun, Hyogo 679-5148 (Japan)

    2005-08-15

    A glass sample of composition Bi{sub 4}Ti{sub 3}O{sub 12} was prepared by rapid quenching. The as-quenched sample was confirmed to be amorphous by synchrotron X-ray measurements. The crystallization process of the amorphous sample was also investigated by high-energy X-ray diffraction and by atomic pair distribution function analysis. The perovskite layer in the crystal Bi{sub 4}Ti{sub 3}O{sub 12} is transformed to a pyrochlore structure in the amorphous sample. The amorphous sample first crystallized to a metastable phase by acquiring long-range ordering of the pyrochlore structure at T {sub cryst1}, and then secondary crystallized into a reverted Bi{sub 4}Ti{sub 3}O{sub 12} structure at T {sub cryst2}.

  7. Crystallographic data processing for free-electron laser sources

    International Nuclear Information System (INIS)

    White, Thomas A.; Barty, Anton; Stellato, Francesco; Holton, James M.; Kirian, Richard A.; Zatsepin, Nadia A.; Chapman, Henry N.

    2013-01-01

    A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam

  8. Crystallographic data processing for free-electron laser sources

    Energy Technology Data Exchange (ETDEWEB)

    White, Thomas A., E-mail: taw@physics.org; Barty, Anton; Stellato, Francesco [DESY, Notkestrasse 85, 22607 Hamburg (Germany); Holton, James M. [University of California, San Francisco, CA 94158 (United States); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Kirian, Richard A. [DESY, Notkestrasse 85, 22607 Hamburg (Germany); Arizona State University, Tempe, AZ 85287 (United States); Zatsepin, Nadia A. [Arizona State University, Tempe, AZ 85287 (United States); Chapman, Henry N. [DESY, Notkestrasse 85, 22607 Hamburg (Germany); University of Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany)

    2013-07-01

    A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam.

  9. Targeted Basic Studies of Ferroelectric and Ferroelastic Materials for Piezoelectric Transducer Applications.

    Science.gov (United States)

    1983-03-01

    Ann . Freq. Control Symp., Atlantic City, NJ, 110 (1979). 2.12 L. Bohaty and S. Haussühl, Acta Cryst. A33, 114 (1977). 2.13 B.J. Luymes, Ph.D. Thesis...Maas. (1967). 6. J. van Men Boomgaard, DJL Terrell , RJU. Bom sad HS JX Ciller, J. Mat. Set«, 1705(1974). 7. AJ4J.G. van Run. DJt. Terrell

  10. Skin permeability and pharmacokinetics of diclofenac epolamine administered by dermal patch in Yorkshire-Landrace pigs

    OpenAIRE

    Tse S; Powell KD; MacLennan SJ; Moorman AR; Paterson C; Bell RR

    2012-01-01

    Susanna Tse,1 Kendall D Powell,2 Stephen MacLennan,3 Allan R Moorman,4 Craig Paterson,5 Rosonald R Bell11Pfizer Inc, Groton, CT, USA; 2Tandem Labs, Durham, NC, USA; 3BioCryst Pharmaceuticals Inc, Durham, NC, USA; 4Alta Vetta Pharmaceutical Consulting LLC, Durham, NC, USA; 5Salix Pharmaceuticals Inc, Raleigh, NC, USAPurpose: This study compared the pharmacokinetic profile, and systemic and local absorption of diclofenac, following dermal patch application and oral administration in Yorkshire- ...

  11. mu-crystallin is a mammalian homologue of Agrobacterium ornithine cyclodeaminase and is expressed in human retina.

    OpenAIRE

    Kim, R Y; Gasser, R; Wistow, G J

    1992-01-01

    mu-Crystallin is the major component of the eye lens in several Australian marsupials. The complete sequence of kangaroo mu-crystallin has now been obtained by cDNA cloning. The predicted amino acid sequence shows similarity with ornithine cyclodeaminases encoded by the tumor-inducing (Ti) plasmids of Agrobacterium tumefaciens. Until now, neither ornithine cyclodeaminase nor any structurally related enzymes have been observed in eukaryotes. RNA analysis of kangaroo tissues shows that mu-cryst...

  12. Sm , Bi phosphors with high efficiency white-light-emittin

    Indian Academy of Sciences (India)

    2017-08-29

    Aug 29, 2017 ... Therefore, researches on high efficiency red phos- phors are very important. So far ..... ing concentration and reached a maximum at y = 8 mol%. A .... [10] Xue L P, Wang Y J, Lv P W, Chen D G, Lin Z, Liang J K et al. 2009 Crystal ... [28] Liu J, Xu B, Song C, Luo H, Zou X, Han L et al 2012 Cryst-. EngComm.

  13. Hydrothermal growth of ZnO nanoflowers and their photocatalyst ...

    Indian Academy of Sciences (India)

    JINCHENG FAN1,∗, TENGFEI LI1 and HANG HENG2,3. 1School of Materials ... In this paper, the fabrication of ZnO nanoflowers on Si substrate by the ..... [21] Bae J, Han J B, Zhang X-M, Wei M, Duan X, Zhang Y and. Wang Z L 2009 J. ... 142 570. [31] Sun Y J, Wang L, Yu X G and Chen K Z 2012 CrystEngComm. 14 3199.

  14. Analysis of Cl…Cl and C–H…Cl intermolecular interactions ...

    Indian Academy of Sciences (India)

    Administrator

    Rae A D and Desiraju G R 1993 J. Chem. Soc. Perkin. Trans. 2 2353. 7. Choudhury A R and Row T N G 2004 Cryst. Growth. Des. 4 47; Thalladi V R, Weiss H-C, Blдser D, Boese. R, Nangia A and Desiraju G R 1998 J. Am. Chem. Soc. 120 8702. 8. Chopra D, Cameron T S, Ferrara J D and Row T N G. 2006 J. Phys. Chem.

  15. Untitled

    Indian Academy of Sciences (India)

    3, Garrido, J. . . C.R. Acad. Sci., 1950, 230, 1878. 4. Guan Ya-Siyan, Simonov, Docklady Acad. Sci., USSR, 1963, 149, 146. V.I., and Belov, N. V.. 5. Hoppe, W. . . Acta Cryst., 1963, 16, 1056,. 6. Main, D. and Woolfson, Ibid., 1963, 16, 1046. : M. M.. 7. McLachlan, D. and Proc. Nat. Acad. Sei, USA, 1957, 37, 846,. Harker, D. 8.

  16. Structure of Hordeum vulgare NADPH-dependent thioredoxin reductase 2. Unwinding the reaction mechanism

    DEFF Research Database (Denmark)

    Kirkensgaard, Kristine Groth; Hägglund, Per; Finnie, Christine

    2009-01-01

    to the active form. Here, the first crystal structure of a cereal NTR, HvNTR2 from Hordeum vulgare (barley), is presented, which is also the first structure of a monocot plant NTR. The structure was determined at 2.6 A resolution and refined to an R (cryst) of 19.0% and an R (free) of 23.8%. The dimeric protein...

  17. Redetermination of 1,4-dimethoxybenzene

    OpenAIRE

    David M. Grant; Ronald J. Pugmire; James K. Harper; Atta M. Arif; Cody L. Hoop; Robbie Iuliucci

    2009-01-01

    The structure of the centrosymmetric title compound, C8H10O2, originally determined by Goodwin et al. [Acta Cryst.(1950), 3, 279–284], has been redetermined to modern standards of precision to aid in its use as a model compound for 13C chemical-shift tensor measurements in single-crystal NMR studies. In the crystal structure, a C—H...O interaction helps to establish the packing.

  18. Difference in opalescence of restorative materials by the illuminant.

    Science.gov (United States)

    Yu, Bin; Lee, Yong-Keun

    2009-08-01

    To determine the differences in the opalescence parameter (OP) of indirect and direct resin composites, veneer ceramics and bovine enamel relative to the CIE standard illuminants D65, A and F2. BelleGlass NG (indirect resin; 10 shades) and Estelite Sigma (direct resin; 12 shades), and 4 shades of veneer ceramics were investigated. Bovine enamel was used as a reference. Reflected and transmitted colors of specimens were measured relative to the illuminants D65, A and F2 with a reflection spectrophotometer. OP values relative to the three illuminants [OP(D65), OP(A) and OP(F2)], difference in OP (DeltaOP) and OP difference ratio relative to OP(D65) [DeltaOP/OP(D65)] by the change of illuminants were calculated. Within each restorative material, DeltaOP and DeltaOP/OP(D65) values were analyzed with two-way analysis of variance (ANOVA), with the fixed factors of the shade designation and the combination of illuminants (alpha=0.05). DeltaOP and DeltaOP/OP(D65) values were influenced by the two factors within each restorative material based on two-way ANOVA. High opalescent materials showed higher DeltaOP values. OP(D65) was lower than OP(F2) and OP(A) values. Restorative materials showed lower DeltaOP/OP(D65) values than bovine enamel. Correlation coefficients between OP values relative to different illuminants were higher than 0.961 (Popalescence properties as compared with natural tooth enamel.

  19. Density- and wavefunction-normalized Cartesian spherical harmonics for l ≤ 20.

    Science.gov (United States)

    Michael, J Robert; Volkov, Anatoliy

    2015-03-01

    The widely used pseudoatom formalism [Stewart (1976). Acta Cryst. A32, 565-574; Hansen & Coppens (1978). Acta Cryst. A34, 909-921] in experimental X-ray charge-density studies makes use of real spherical harmonics when describing the angular component of aspherical deformations of the atomic electron density in molecules and crystals. The analytical form of the density-normalized Cartesian spherical harmonic functions for up to l ≤ 7 and the corresponding normalization coefficients were reported previously by Paturle & Coppens [Acta Cryst. (1988), A44, 6-7]. It was shown that the analytical form for normalization coefficients is available primarily for l ≤ 4 [Hansen & Coppens, 1978; Paturle & Coppens, 1988; Coppens (1992). International Tables for Crystallography, Vol. B, Reciprocal space, 1st ed., edited by U. Shmueli, ch. 1.2. Dordrecht: Kluwer Academic Publishers; Coppens (1997). X-ray Charge Densities and Chemical Bonding. New York: Oxford University Press]. Only in very special cases it is possible to derive an analytical representation of the normalization coefficients for 4 4 the density normalization coefficients were calculated numerically to within seven significant figures. In this study we review the literature on the density-normalized spherical harmonics, clarify the existing notations, use the Paturle-Coppens (Paturle & Coppens, 1988) method in the Wolfram Mathematica software to derive the Cartesian spherical harmonics for l ≤ 20 and determine the density normalization coefficients to 35 significant figures, and computer-generate a Fortran90 code. The article primarily targets researchers who work in the field of experimental X-ray electron density, but may be of some use to all who are interested in Cartesian spherical harmonics.

  20. Fundamental Studies in the OM-CVD Growth of Ga-In-As-Sb.

    Science.gov (United States)

    1987-05-01

    greater than one ’T. Fukui and Y. Horkoshi. Jpn. 1. Appl. Phys. 19. L53 19801.tG. Nataf and C. Vene. J. Cryst. Growth 55. 87 11981.volt, the tunneling...350 *C. The BEP of In, Sb, and As was kept at ’T. Fukui and Y. Horikoshi, Jpn. J. Appl. Phys. 19, L53 (1980). 3 X 10’ , 3.1 X 10- 7, and 1.3 X 10...substrate and a Gas mask. Rat"" feedtM2, l The experimental setup is shown in Fig. 1. The rf heated td u susceptor is made of graphite coated with silicon

  1. Encyclopedia of Explosives and Related Items. Volume 9

    Science.gov (United States)

    1980-01-01

    NA), HNO. In the method used before WWII, NA was prepd Ammontol. A castable HE mixt of AN 50, by heating Na nitrate ( Chile saltpeter) with TNT 38...as an igniting charge in Pb Azide detonators Torpedos. Accdg to Gonzilez (Ref 11, p 76), torpedos can be used on land (tierra) or in water (en el agua ...sumergidos (Tetryl). Described in Ref 6, p 294; Ref 9, pp en agua ) after being waterproofed 21 & 139; and Ref 19, p 335. Lt-yel crysts; d 1.73g/cc

  2. Thermally induced nano-structural and optical changes of nc-Si:H deposited by hot-wire CVD

    CSIR Research Space (South Africa)

    Arendse, CJ

    2009-04-01

    Full Text Available 55 56 57 58 59 60 61 62 63 64 65 15 [26] D. Stryahilev, F. Diehl, B. Schroeder, J. Non-Cryst. Solids 266–269, 166 (2000) [27] M. H. Brodsky, M. Cardona, and J. J. Cuomo, Phys. Rev. B 16. 3556 (1977) [28] H. Shanks, C. J. Fang, L. Ley... stream_source_info Arendse_d1_2009.pdf.txt stream_content_type text/plain stream_size 28527 Content-Encoding UTF-8 stream_name Arendse_d1_2009.pdf.txt Content-Type text/plain; charset=UTF-8...

  3. Neutron time-of-flight techniques for investigation of the extinction effect

    International Nuclear Information System (INIS)

    Niimura, N.; Tomiyoshi, S.; Takahashi, J.; Harada, J.

    1975-01-01

    An application of the time-of-flight neutron diffraction technique to an investigation of the nature of the extinction effect in a single-crystal specimen is given. It is shown that the wavelength dependence of the extinction can be easily obtained by changing the scattering angle. An estimation of the extinction factor for a CuCl single crystal is given as an example and a comparison of the results with recent extinction theory [Becker and Coppens. Acta Cryst.(1974). A30, 129-147; 148-153] is made. (Auth.)

  4. Tetraammineplatinum(II dichloride ammonia tetrasolvate

    Directory of Open Access Journals (Sweden)

    Tobias Grassl

    2014-07-01

    Full Text Available The title compound, [Pt(NH34]Cl2·4NH3, was crystallized in liquid ammonia from the salt PtCl2. The platinum cation is coordinated by four ammonia molecules, forming a square-planar complex. The chloride anions are surrounded by nine ammonia molecules, either bound within the platinum complex or solvent molecules. The solvent ammonia molecules are packed in such a way that an extended network of N—H...N and N—H...Cl hydrogen bonds is formed. The structure is isotypic with [Pd(NH34]Cl2·4NH3 [Grassl & Korber (2014. Acta Cryst. E70, i32].

  5. Redetermination of 3-methylisoquinoline at 150 K

    Directory of Open Access Journals (Sweden)

    Andrew D. Bond

    2010-11-01

    Full Text Available The structure of the title compound, C19H9O, has been redetermined at 150 K. The redetermination is of significantly higher precision than a previous room-temperature structure [Ribar et al. (1974. Cryst. Struct. Commun. 3, 323–325]. The C—N bond lengths for this redetermination are much closer to those observed in comparable structures, and the orientation of the methyl group with respect to the isoquinoline plane is clarified. Intermolecular weak C—H...N contacts are present in the crystal.

  6. International Conference on Millimeter Wave and Far-Infrared Technology (1st) Held in Beijing, China, August 17-21, 1992

    Science.gov (United States)

    1993-03-01

    exist in this wavelength range. Reliable observations have to be performed from satellites, rockets, stratospheric balloon gondolas or aircraft . Far...tan6 SiO, aerogel Si0) glass 10" Sio, cryst Fig. 6 The ,phase portrait* of the paper 104 letter aR* registered by radiation 100 300 500 700 with A = i...5 num. v.GHz 4.7 Fig. S SBMM absorption of quartz in three different states - single crystal, glass and aerogel . S’ and absorptivity. The abrupt

  7. Accelerated Exploration of Multi-principal Element Alloys for Structural Applications (Postprint)

    Science.gov (United States)

    2015-04-27

    S. Ranganathan, High Entropy Alloys, Butterworth-Hei- nemann, London, UK, 2014. [6] B. Cantor , I.T.H. Chang, P. Knight, A.J.B. Vincent, Mater. Sci...Kristallogr.-Cryst. Mater. 230 (2015) 55–68. [14] B. Cantor , Entropy 16 (2014) 4749–4768. [15] O.N. Senkov, C. Woodward, D.B. Miracle, JOM. 66 (2014...2014) 1973–1983. [21] F. Otto, Y. Yang, H. Bei, E.P. George , Acta Mater. 61 (2013) 2628–2638. [22] K.Y. Tsai, M.H. Tsai, J.W. Yeh, Acta Mater. 61

  8. Redetermination and absolute configuration of atalaphylline

    Directory of Open Access Journals (Sweden)

    Hoong-Kun Fun

    2010-02-01

    Full Text Available The title acridone alkaloid [systematic name: 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enylacridin-9(10H-one], C23H25NO4, has previously been reported as crystallizing in the chiral orthorhombic space group P212121 [Chantrapromma et al. (2010. Acta Cryst. E66, o81–o82] but the absolute configuration could not be determined from data collected with Mo radiation. The absolute configuration has now been determined by refinement of the Flack parameter with data collected using Cu radiation. All features of the molecule and its crystal packing are similar to those previously described.

  9. Redetermination of tetrakis(N,N-diethyldithiocarbamatotin(IV

    Directory of Open Access Journals (Sweden)

    Coco K. Y. A. Okio

    2009-06-01

    Full Text Available The crystal structure of the title compound, [Sn(C5H10NS24], was originally determined by Harreld & Schlemper [Acta Cryst. (1971, B27, 1964–1969] using intensity data estimated from Weissenberg films. In comparison with the previous refinement, the current redetermination reveals anisotropic displacement parameters for all non-H atoms, localization of the H atoms, and higher precision of lattice parameters and interatomic distances. The complex features a distorted S6 octahedral coordination geometry for tin and a cis disposition of the monodentate dithiocarbamate ligands.

  10. Redetermination of 1-naphthaleneacetic acid

    Directory of Open Access Journals (Sweden)

    Li-Jian Liu

    2008-12-01

    Full Text Available The crystal structure of the title compound, C12H10O2, was originally determined by Rajan [Acta Cryst. (1978. B34, 998–1000] using intensity data estimated from Weissenberg films. This redetermination provides a structure with significantly improved precision with respect to the geometric parameters. In the crystal structure, intermolecular O—H...O hydrogen bonds, weak C—H...O hydrogen bonds and C—H...π interactions link the molecules into a two-dimensional sheet lying parallel to (100.

  11. Structural basis for basal activity and autoactivation of abscisic acid (ABA) signaling SnRK2 kinases

    OpenAIRE

    Ng, Ley-Moy; Soon, Fen-Fen; Zhou, X. Edward; West, Graham M.; Kovach, Amanda; Suino-Powell, Kelly M.; Chalmers, Michael J.; Li, Jun; Yong, Eu-Leong; Zhu, Jian-Kang; Griffin, Patrick R.; Melcher, Karsten; Xu, H. Eric

    2011-01-01

    Abscisic acid (ABA) is an essential hormone that controls plant growth, development, and responses to abiotic stresses. Central for ABA signaling is the ABA-mediated autoactivation of three monomeric Snf1-related kinases (SnRK2.2, -2.3, and -2.6). In the absence of ABA, SnRK2s are kept in an inactive state by forming physical complexes with type 2C protein phosphatases (PP2Cs). Upon relief of this inhibition, SnRK2 kinases can autoactivate through unknown mechanisms. Here, we report the cryst...

  12. Casein polymorphism heterogeneity influences casein micelle size in milk of individual cows.

    Science.gov (United States)

    Day, L; Williams, R P W; Otter, D; Augustin, M A

    2015-06-01

    Milk samples from individual cows producing small (148-155 nm) or large (177-222 nm) casein micelles were selected to investigate the relationship between the individual casein proteins, specifically κ- and β-casein phenotypes, and casein micelle size. Only κ-casein AA and β-casein A1A1, A1A2 and A2A2 phenotypes were found in the large casein micelle group. Among the small micelle group, both κ-casein and β-casein phenotypes were more diverse. κ-Casein AB was the dominant phenotype, and 3 combinations (AA, AB, and BB) were present in the small casein micelle group. A considerable mix of β-casein phenotypes was found, including B and I variants, which were only found in the small casein micelle group. The relative amount of κ-casein to total casein was significantly higher in the small micelle group, and the nonglycosylated and glycosylated κ-casein contents were higher in the milks with small casein micelles (primarily with κ-casein AB and BB variants) compared with the large micelle group. The ratio of glycosylated to nonglycosylated κ-casein was higher in the milks with small casein micelles compared with the milks with large casein micelles. This suggests that although the amount of κ-casein (both glycosylated and nonglycosylated) is associated with micelle size, an increased proportion of glycosylated κ-casein could be a more important and favorable factor for small micelle size. This suggests that the increased spatial requirement due to addition of the glycosyl group with increasing extent of glycosylation of κ-casein is one mechanism that controls casein micelle assembly and growth. In addition, increased electrostatic repulsion due to the sialyl residues on the glycosyl group could be a contributory factor. Copyright © 2015 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

  13. The XChemExplorer graphical workflow tool for routine or large-scale protein–ligand structure determination

    Science.gov (United States)

    Krojer, Tobias; Talon, Romain; Pearce, Nicholas; Douangamath, Alice; Brandao-Neto, Jose; Dias, Alexandre; Marsden, Brian

    2017-01-01

    XChemExplorer (XCE) is a data-management and workflow tool to support large-scale simultaneous analysis of protein–ligand complexes during structure-based ligand discovery (SBLD). The user interfaces of established crystallo­graphic software packages such as CCP4 [Winn et al. (2011 ▸), Acta Cryst. D67, 235–242] or PHENIX [Adams et al. (2010 ▸), Acta Cryst. D66, 213–221] have entrenched the paradigm that a ‘project’ is concerned with solving one structure. This does not hold for SBLD, where many almost identical structures need to be solved and analysed quickly in one batch of work. Functionality to track progress and annotate structures is essential. XCE provides an intuitive graphical user interface which guides the user from data processing, initial map calculation, ligand identification and refinement up until data dissemination. It provides multiple entry points depending on the need of each project, enables batch processing of multiple data sets and records metadata, progress and annotations in an SQLite database. XCE is freely available and works on any Linux and Mac OS X system, and the only dependency is to have the latest version of CCP4 installed. The design and usage of this tool are described here, and its usefulness is demonstrated in the context of fragment-screening campaigns at the Diamond Light Source. It is routinely used to analyse projects comprising 1000 data sets or more, and therefore scales well to even very large ligand-design projects. PMID:28291762

  14. The XChemExplorer graphical workflow tool for routine or large-scale protein-ligand structure determination.

    Science.gov (United States)

    Krojer, Tobias; Talon, Romain; Pearce, Nicholas; Collins, Patrick; Douangamath, Alice; Brandao-Neto, Jose; Dias, Alexandre; Marsden, Brian; von Delft, Frank

    2017-03-01

    XChemExplorer (XCE) is a data-management and workflow tool to support large-scale simultaneous analysis of protein-ligand complexes during structure-based ligand discovery (SBLD). The user interfaces of established crystallographic software packages such as CCP4 [Winn et al. (2011), Acta Cryst. D67, 235-242] or PHENIX [Adams et al. (2010), Acta Cryst. D66, 213-221] have entrenched the paradigm that a `project' is concerned with solving one structure. This does not hold for SBLD, where many almost identical structures need to be solved and analysed quickly in one batch of work. Functionality to track progress and annotate structures is essential. XCE provides an intuitive graphical user interface which guides the user from data processing, initial map calculation, ligand identification and refinement up until data dissemination. It provides multiple entry points depending on the need of each project, enables batch processing of multiple data sets and records metadata, progress and annotations in an SQLite database. XCE is freely available and works on any Linux and Mac OS X system, and the only dependency is to have the latest version of CCP4 installed. The design and usage of this tool are described here, and its usefulness is demonstrated in the context of fragment-screening campaigns at the Diamond Light Source. It is routinely used to analyse projects comprising 1000 data sets or more, and therefore scales well to even very large ligand-design projects.

  15. Effect of impurities and post-experimental purification in SAD phasing with serial femtosecond crystallography data.

    Science.gov (United States)

    Zhang, Tao; Gu, Yuanxin; Fan, Haifu

    2016-06-01

    In serial crystallography (SX) with either an X-ray free-electron laser (XFEL) or synchrotron radiation as the light source, huge numbers of micrometre-sized crystals are used in diffraction data collection. For a SAD experiment using a derivative with introduced heavy atoms, it is difficult to completely exclude crystals of the native protein from the sample. In this paper, simulations were performed to study how the inclusion of native crystals in the derivative sample could affect the result of SAD phasing and how the post-experimental purification proposed by Zhang et al. [(2015), Acta Cryst. D71, 2513-2518] could be used to remove the impurities. A gadolinium derivative of lysozyme and the corresponding native protein were used in the test. Serial femtosecond crystallography (SFX) diffraction snapshots were generated by CrystFEL. SHELXC/D, Phaser, DM, ARP/wARP and REFMAC were used for automatic structure solution. It is shown that a small amount of impurities (snapshots from native crystals) in the set of derivative snapshots can strongly affect the SAD phasing results. On the other hand, post-experimental purification can efficiently remove the impurities, leading to results similar to those from a pure sample.

  16. Geochemistry of radioactive elements in the process of weathering of carbonatites, acidic and alkali rocks

    International Nuclear Information System (INIS)

    Zhmodik, S.M.

    1984-01-01

    Geochemical peculiarities of uranium and thorium behaviour under formation of area crusts of weathering of granitoids, alkali rocks and carbonatites of certain areas of East Siberia are considered. The presented crysts of weathering have been formed under different climatic conditions, they have different age (in the limit of upper Cretaceous period - Neogene up to Quaternary time), chemical and mineral composition. Factors determining and controlling the level of uranium and thorium concentrations in weathering products are disclosed on the basis of facts using the methods of neutron-fragmentary radiography and by-fractional balances. Uranium and thorium distribution in granulometric fractions of crysts of weathering is considered in detail. Data on change in forms of radioactive elements under weathering, effect of fine-dispersed hypergene minerals (kaolinite, montmorillonite, goethite, etc.) on the character of uranium and thorium distribution in eluvial products as well as on sources of migrating uranium in crusts of weathering are presented. Scales of uranium and thorium redistribution under weathering are revealed. Supposition on the source of uranium and throium in sediments is made

  17. Crystal structure of a second triclinic polymorph of 2-methylpyridinium picrate

    Directory of Open Access Journals (Sweden)

    Jeganathan Gomathi

    2015-11-01

    Full Text Available The title molecular salt, C6H8N+·C6H2N3O7− (systematic name: 2-methylpyridinium 2,4,6-trinitrophenolate, crystallizes with two cations and two anions in the asymmetric unit. In the crystal, the cations are linked to the anions via bifurcated N—H...(O,O hydrogen bonds, generating R12(6 graph-set motifs. Numerous C—H...O hydrogen bonds are observed between these cation–anion pairs, which result in a three-dimensional network. In addition, weak aromatic π–π stacking between the 2-methylpyridinium rings [inter-centroid distance = 3.8334 (19 Å] and very weak stacking [inter-centroid distance = 4.0281 (16 Å] between inversion-related pairs of picrate anions is observed. The title salt is a second triclinic polymorph of the structure (also with Z′ = 2 reported earlier [Anita et al. (2006. Acta Cryst. C62, o567–o570; Chan et al. (2014. CrystEngComm, 16, 4508–4538]. In the title compound, the cations and anions display a chequerboard arrangement when viewed down [100], whereas in the first polymorph, (010 layers of alternating cations and anions are apparent in a [100] view. It is interesting that the unit-cell lengths are almost identical for the two polymorphs, although the inter-axial angles are quite different.

  18. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

    International Nuclear Information System (INIS)

    Streek, Jacco van de; Neumann, Marcus A.

    2010-01-01

    The accuracy of a dispersion-corrected density functional theory method is validated against 241 experimental organic crystal structures from Acta Cryst. Section E. This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 Å either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect

  19. Covariance and correlation estimation in electron-density maps.

    Science.gov (United States)

    Altomare, Angela; Cuocci, Corrado; Giacovazzo, Carmelo; Moliterni, Anna; Rizzi, Rosanna

    2012-03-01

    Quite recently two papers have been published [Giacovazzo & Mazzone (2011). Acta Cryst. A67, 210-218; Giacovazzo et al. (2011). Acta Cryst. A67, 368-382] which calculate the variance in any point of an electron-density map at any stage of the phasing process. The main aim of the papers was to associate a standard deviation to each pixel of the map, in order to obtain a better estimate of the map reliability. This paper deals with the covariance estimate between points of an electron-density map in any space group, centrosymmetric or non-centrosymmetric, no matter the correlation between the model and target structures. The aim is as follows: to verify if the electron density in one point of the map is amplified or depressed as an effect of the electron density in one or more other points of the map. High values of the covariances are usually connected with undesired features of the map. The phases are the primitive random variables of our probabilistic model; the covariance changes with the quality of the model and therefore with the quality of the phases. The conclusive formulas show that the covariance is also influenced by the Patterson map. Uncertainty on measurements may influence the covariance, particularly in the final stages of the structure refinement; a general formula is obtained taking into account both phase and measurement uncertainty, valid at any stage of the crystal structure solution.

  20. Possiblités de mesure quantitative avec un appareillage de réflectométrie X utilisant le mode angulaire dispersif

    Science.gov (United States)

    Chihab, J.; Naudon, A.

    1992-12-01

    A normalization procedure for reflectivity curves obtained with a new apparatus using the angle-resolved dispersive mode (J. Appl. Cryst., 1989) is described here. Simulation of spectra with the optical theory of X-rays is then possible. It allows to determine with a good accuracy the density, thickness and interfacial rugosities of layers when their thicknesses are less than about 200 nm. In order to check the normalization procedure a bulk silicon sample and a layer of evaporated nickel are analysed. Dans cet article nous présentons une procédure pour la normalisation des courbes de réflectivité obtenues par un nouvel appareillage de réflectométrie X utilisant le mode angulaire dispersif (J. Appl. Cryst., 1989). La simulation de ces courbes, dans le cadre de la théorie optique, devient alors possible. Pour les dépôts d'épaisseur inférieure à environ 200 nm, elle permet de déterminer précisément l'épaisseur, les rugosités interfaciales et la compacité. Afin de vérifier la validité de notre procédure de normalisation, nous analysons à titre d'exemples le cas d'un échantillon massif de silicium, et celui d'une couche mince de nickel évaporée sur un support en silicium.

  1. Interactive comparison and remediation of collections of macromolecular structures.

    Science.gov (United States)

    Moriarty, Nigel W; Liebschner, Dorothee; Klei, Herbert E; Echols, Nathaniel; Afonine, Pavel V; Headd, Jeffrey J; Poon, Billy K; Adams, Paul D

    2018-01-01

    Often similar structures need to be compared to reveal local differences throughout the entire model or between related copies within the model. Therefore, a program to compare multiple structures and enable correction any differences not supported by the density map was written within the Phenix framework (Adams et al., Acta Cryst 2010; D66:213-221). This program, called Structure Comparison, can also be used for structures with multiple copies of the same protein chain in the asymmetric unit, that is, as a result of non-crystallographic symmetry (NCS). Structure Comparison was designed to interface with Coot(Emsley et al., Acta Cryst 2010; D66:486-501) and PyMOL(DeLano, PyMOL 0.99; 2002) to facilitate comparison of large numbers of related structures. Structure Comparison analyzes collections of protein structures using several metrics, such as the rotamer conformation of equivalent residues, displays the results in tabular form and allows superimposed protein chains and density maps to be quickly inspected and edited (via the tools in Coot) for consistency, completeness and correctness. © 2017 The Protein Society.

  2. [Evaluation of a two-dimensional scale for the assessment of fear avoidance beliefs in elderly chronic low back pain patients].

    Science.gov (United States)

    Quint, S; Raich, M; Luckmann, J

    2011-06-01

    There is evidence on the importance of fear avoidance beliefs (FAB) as prognostic risk factors in elderly patients suffering from chronic low back pain (CLBP). However, so far there is no validated German instrument for measuring FAB in elderly CLBP patients. The aim of the study presented was to evaluate the psychometric properties of the Catastrophizing Avoidance Scale D-65+ (CAS-D-65+) within a population of elderly patients with CLBP. A cross-sectional study was conducted with measurement repeated after 4 weeks in 68 CLBP patients aged 64 years and older. The CAS-D-65+ was analyzed performing an item analysis and retest reliability. For validation standardized assessment methods (Tampa Scale of Kinesiophobia [TSK], Photography of Daily Activity - Short electronic Version [Phoda-SeV], 5-Item-FAB, pain, disability, well-being and strain) were used. Internal consistency (Cronbach's α) ranged from 0.87 to 0.92 for total scale and from 0.71 to 0.89 for the sub-scales "catastrophizing" and "avoidance", retest reliability (r(tt)) ranged from 0.67 for the sub-scale "catastrophizing" to 0.70 for total scale and sub-scale "avoidance". The CAS-D-65+ showed moderate and strong effect sizes (Cohen's d) with other related FAB scales and external criteria. As shown in this study the CAS-D-65+ is a reliable and a valid instrument for the assessment of FAB in older patients with CLBP.

  3. Symmetry of semi-reduced lattices.

    Science.gov (United States)

    Stróż, Kazimierz

    2015-05-01

    The main result of this work is extension of the famous characterization of Bravais lattices according to their metrical, algebraic and geometric properties onto a wide class of primitive lattices (including Buerger-reduced, nearly Buerger-reduced and a substantial part of Delaunay-reduced) related to low-restricted semi-reduced descriptions (s.r.d.'s). While the `geometric' operations in Bravais lattices map the basis vectors into themselves, the `arithmetic' operators in s.r.d. transform the basis vectors into cell vectors (basis vectors, face or space diagonals) and are represented by matrices from the set {\\bb V} of all 960 matrices with the determinant ±1 and elements {0, ±1} of the matrix powers. A lattice is in s.r.d. if the moduli of off-diagonal elements in both the metric tensors M and M(-1) are smaller than corresponding diagonal elements sharing the same column or row. Such lattices are split into 379 s.r.d. types relative to the arithmetic holohedries. Metrical criteria for each type do not need to be explicitly given but may be modelled as linear derivatives {\\bb M}(p,q,r), where {\\bb M} denotes the set of 39 highest-symmetry metric tensors, and p,q,r describe changes of appropriate interplanar distances. A sole filtering of {\\bb V} according to an experimental s.r.d. metric and subsequent geometric interpretation of the filtered matrices lead to mathematically stable and rich information on the Bravais-lattice symmetry and deviations from the exact symmetry. The emphasis on the crystallographic features of lattices was obtained by shifting the focus (i) from analysis of a lattice metric to analysis of symmetry matrices [Himes & Mighell (1987). Acta Cryst. A43, 375-384], (ii) from the isometric approach and invariant subspaces to the orthogonality concept {some ideas in Le Page [J. Appl. Cryst. (1982), 15, 255-259]} and splitting indices [Stróż (2011). Acta Cryst. A67, 421-429] and (iii) from fixed cell transformations to transformations

  4. Comment on "Protonium annihilation into $\\pi^{0} \\pi^{0}$ at rest in a liquid hydrogen target"

    CERN Document Server

    Amsler, Claude; Barnett, B M; Batty, C J; Benayoun, M; Blüm, P; Braune, K; Bugg, D V; Case, T; Credé, V; Crowe, K M; Doser, Michael; Dünnweber, W; Engelhardt, D; Faessler, M A; Haddock, R P; Heinsius, F H; Heinzelmann, M; Hessey, N P; Hidas, P; Jamnik, D; Kalinowsky, H; Kammel, P; Kisiel, J; Klempt, E; Koch, H; Kunze, M; Kurilla, U; Landua, Rolf; Matthäy, H; Meyer, C A; Meyer-Wildhagen, F; Ouared, R; Peters, K; Pick, B; Ratajczak, M; Regenfus, C; Reinnarth, J; Röthel, W; Sarantsev, A V; Spanier, S; Strohbusch, U; Suffert, Martin; Suh, J S; Thoma, U; Uman, I; Wallis-Plachner, S; Walther, D; Wiedner, U; Wittmack, K; Zou, B S

    2002-01-01

    We comment on the recent paper published by the Obelix Collaboration on protonium annihilation into pi /sup 0/ pi /sup 0/ at rest in a liquid hydrogen target ÝPhys. Rev. D 65, 012001 (2002)¿, with particular reference to the discrepancy with the results obtained by the Crystal Barrel Collaboration.

  5. Identificación de síntomas relacionados al Síndrome de Apnea Obstructiva del sueño en historias clínicas de pacientes con eventos vasculares agudos.

    Directory of Open Access Journals (Sweden)

    Darwin Roger VIZCARRA ESCOBAR

    2006-07-01

    Full Text Available El síndrome de apnea obstructiva del sueño (SAOS se caracteriza por ronquidos, pausas en la respiración y somnolencia diurna excesiva entre los síntomas más relevantes. Se ha demostrado una asociación con incremento de riesgo vascular en pacientes con SAOS. Objetivo: Evaluar si el personal médico busca síntomas relacionados al SAOS en pacientes con un cuadro cerebrovascular o síndrome coronario agudo, en los servicios de Medicina del Hospital Nacional Cayetano Heredia en Lima, Perú, desde septiembre del 2003 hasta septiembre del 2004. Materiales y métodos: Se planteó un estudio observacional retrospectivo. Se revisaron historias clínicas de 291 pacientes con diagnóstico al ingreso de accidente cerebrovascular, ataque isquémico transitorio o síndrome coronario agudo, buscando información sobre síntomas relacionados al SAOS, incluyendo evaluación por especialidades y epicrisis, detallando los evaluadores que recogieron los datos. Resultados: En la evaluación de 291 pacientes participaron 1122 evaluadores, 0,98 % de ellos consignó descartar el SAOS, que correspondió a 9 pacientes. En sólo 1 paciente se sugirió realizar un estudio de polisomnografía para corroborar el diagnóstico, sin ofrecerse ninguna opción terapéutica. Del total de pacientes, en el 6,87 % se indagó por ronquidos durante el sueño, 28,52 % por somnolencia y 0,68 % por episodios de apneas durante el sueño. Conclusiones: No se realiza una adecuada búsqueda del SAOS en pacientes con un evento cardiovascular o cerebrovascular agudo. En los pocos pacientes en los que se sospecha esta patología no existe seguimiento clínico ni tampoco se ofrece opción diagnóstica ni terapéutica alguna. (Rev Med Hered 2006;17:148-155.

  6. Computational and instrumental methods in EPR

    CERN Document Server

    Bender, Christopher J

    2006-01-01

    Computational and Instrumental Methods in EPR Prof. Bender, Fordham University Prof. Lawrence J. Berliner, University of Denver Electron magnetic resonance has been greatly facilitated by the introduction of advances in instrumentation and better computational tools, such as the increasingly widespread use of the density matrix formalism. This volume is devoted to both instrumentation and computation aspects of EPR, while addressing applications such as spin relaxation time measurements, the measurement of hyperfine interaction parameters, and the recovery of Mn(II) spin Hamiltonian parameters via spectral simulation. Key features: Microwave Amplitude Modulation Technique to Measure Spin-Lattice (T1) and Spin-Spin (T2) Relaxation Times Improvement in the Measurement of Spin-Lattice Relaxation Time in Electron Paramagnetic Resonance Quantitative Measurement of Magnetic Hyperfine Parameters and the Physical Organic Chemistry of Supramolecular Systems New Methods of Simulation of Mn(II) EPR Spectra: Single Cryst...

  7. Expanding the structural landscape of niclosamide: a high Z ' polymorph, two new solvates and monohydrate HA

    DEFF Research Database (Denmark)

    Sovago, Ioana; Bond, Andrew D.

    2015-01-01

    to be twinned by twofold rotation around that axis. The acetonitrile molecules occupy channels in the structure. A complete structure is provided for niclosamide monohydrate, C13H8Cl2N2O4·H2O, polymorph HA, obtained by Rietveld refinement against laboratory powder X-ray diffraction data. It has been suggested...... that this compound is related to the methanol solvate of niclosamide [Harriss, Wilson & Radosevljevic Evans (2014). Acta Cryst. C70, 758-763], but it is found that the two are not fully isostructural: they contain isostructural two-dimensional layers, but the layers are arranged differently in the two structures....... This suggests that HA may have the potential for polytypism, and features in the Rietveld difference curve indicate that a polytype fully isostructural with the methanol solvate might be present....

  8. Structural redetermination of the ThNi phase

    International Nuclear Information System (INIS)

    Fornasini, M.L.

    1983-01-01

    Msub(r) = 290.8, orthorhombic, Pnma, a = 14.146(6), b = 4.286(3), c = 5.702(3) A, V = 345.7 A 3 , Z = 8, Dsub(x) = 11.17 Mg m - 3 , F(000) = 944, room temperature, lambda (Mo Kα) = 0.71069 A, μ(Mo Kα) = 138 mm - 1 , final R = 0.049 for 306 observed reflections. Contrary to the report of Florio, Baenziger and Rundle [Acta Cryst. (1956), 9, 367-372], ThNi was found to crystallize in a stacking variant of the CrB-FeB types with trigonal-prismatic coordination of the Ni atoms, and recognized to be isotypic with the SrAg phase, having stacking code (hc) 2 . (Auth.)

  9. Entropic vs. elastic models of fragility of glass-forming liquids: Two sides of the same coin?

    Science.gov (United States)

    Sen, Sabyasachi

    2012-10-01

    The two most influential atomistic models that have been proposed in the literature to explain the temperature dependent activation energy of viscous flow of a glass-forming liquid, i.e., its fragility, are the configurational entropy model of Adam and Gibbs [J. Chem. Phys. 43, 139 (1965), 10.1063/1.1696442] and the elastic "shoving" model of Dyre et al. [J. Non-Cryst. Solids 352, 4635 (2006), 10.1016/j.jnoncrysol.2006.02.173]. Here we demonstrate a qualitative equivalence between these two models starting from the well-established general relationships between the interatomic potentials, elastic constants, structural rearrangement, and entropy in amorphous materials. The unification of these two models provides important predictions that are consistent with experimental observations and shed new light into the problem of glass transition.

  10. PCDDB: the Protein Circular Dichroism Data Bank, a repository for circular dichroism spectral and metadata.

    Science.gov (United States)

    Whitmore, Lee; Woollett, Benjamin; Miles, Andrew John; Klose, D P; Janes, Robert W; Wallace, B A

    2011-01-01

    The Protein Circular Dichroism Data Bank (PCDDB) is a public repository that archives and freely distributes circular dichroism (CD) and synchrotron radiation CD (SRCD) spectral data and their associated experimental metadata. All entries undergo validation and curation procedures to ensure completeness, consistency and quality of the data included. A web-based interface enables users to browse and query sample types, sample conditions, experimental parameters and provides spectra in both graphical display format and as downloadable text files. The entries are linked, when appropriate, to primary sequence (UniProt) and structural (PDB) databases, as well as to secondary databases such as the Enzyme Commission functional classification database and the CATH fold classification database, as well as to literature citations. The PCDDB is available at: http://pcddb.cryst.bbk.ac.uk.

  11. The protein circular dichroism data bank, a Web-based site for access to circular dichroism spectroscopic data.

    Science.gov (United States)

    Whitmore, Lee; Woollett, Benjamin; Miles, Andrew J; Janes, Robert W; Wallace, B A

    2010-10-13

    The Protein Circular Dichroism Data Bank (PCDDB) is a newly released resource for structural biology. It is a web-accessible (http://pcddb.cryst.bbk.ac.uk) data bank for circular dichroism (CD) and synchrotron radiation circular dichroism (SRCD) spectra and their associated experimental and secondary metadata, with links to protein sequence and structure data banks. It is designed to provide a public repository for CD spectroscopic data on macromolecules, to parallel the Protein Data Bank (PDB) for crystallographic, electron microscopic, and nuclear magnetic resonance spectroscopic data. Similarly to the PDB, it includes validation checking procedures to ensure good practice and the integrity of the deposited data. This paper reports on the first public release of the PCDDB, which provides access to spectral data that comprise standard reference datasets. Copyright © 2010 Elsevier Ltd. All rights reserved.

  12. Disorder effects in Mn(12)-acetate at 83 K.

    Science.gov (United States)

    Cornia, Andrea; Fabretti, Antonio Costantino; Sessoli, Roberta; Sorace, Lorenzo; Gatteschi, Dante; Barra, Anne-Laure; Daiguebonne, Carole; Roisnel, Thierry

    2002-07-01

    The structure of hexadeca-mu-acetato-tetraaquadodeca-mu(3)-oxo-dodecamanganese bis(acetic acid) tetrahydrate, [Mn(12)O(12)(CH(3)COO)(16)(H(2)O)(4)] x 2CH(3)COOH x 4H(2)O, known as Mn(12)-acetate, has been determined at 83 (2) K by X-ray diffraction methods. The fourfold (S(4)) molecular symmetry is disrupted by a strong hydrogen-bonding interaction with the disordered acetic acid molecule of solvation, which displaces one of the acetate ligands in the cluster. Up to six Mn(12) isomers are potentially present in the crystal lattice, which differ in the number and arrangement of hydrogen-bonded acetic acid molecules. These results considerably improve the structural information available on this molecular nanomagnet, which was first synthesized and characterized by Lis [Acta Cryst. (1980), B36, 2042-2046].

  13. Tetraamminepalladium(II dichloride ammonia tetrasolvate

    Directory of Open Access Journals (Sweden)

    Tobias Grassl

    2014-07-01

    Full Text Available The title compound, [Pd(NH34]Cl2·4NH3, was crystallized in liquid ammonia from the salt Pd(enCl2 (en is ethylenediamine and is isotypic with [Pt(NH34]Cl2·4NH3 [Grassl & Korber (2014. Acta Cryst. E70, i31]. The Pd2+ cation is coordinated by four ammonia molecules, exhibiting a square-planar geometry. The chloride anions are surrounded by nine ammonia molecules. These are either bound in the palladium complex or solvent molecules. The packing of the ammonia solvent molecules enables the formation of an extended network of N—H...N and N—H...Cl interactions with nearly ideal hydrogen-bonding geometry.

  14. Crystal structure of rubidium peroxide ammonia disolvate

    Directory of Open Access Journals (Sweden)

    Tobias Grassl

    2017-02-01

    Full Text Available The title compound, Rb2O2·2NH3, has been obtained as a reaction product of rubidium metal dissolved in liquid ammonia and glucuronic acid. As a result of the low-temperature crystallization, a disolvate was formed. To our knowledge, only one other solvate of an alkali metal peroxide is known: Na2O2·8H2O has been reported by Grehl et al. [Acta Cryst. (1995, C51, 1038–1040]. We determined the peroxide bond length to be 1.530 (11 Å, which is in accordance with the length reported by Bremm & Jansen [Z. Anorg. Allg. Chem. (1992, 610, 64–66]. One of the ammonia solvate molecules is disordered relative to a mirror plane, with 0.5 occupancy for the corresponding nitrogen atom.

  15. Holographic recording in thiophene-based polyester

    DEFF Research Database (Denmark)

    Matharu, Avtar Singh; Chambers-Asman, David; Jeeva, Shehzad

    2008-01-01

    The synthesis and optical data storage properties of a side-chain thiophene-phenyl azopolyester ThPhAzoP.ol is reported. The polyester is derived from diphenyl tetradecanedioate and a thiophenebased liquid crystalline diol which exhibits a short-lived enantiotropic SmA phase (Cryst 177.7 SmA 180.......4 I). The polyester ThPhAzoPol exhibits amorphous (Tg, 78.6 DC), crystalline and liquid crystalline character as evidenced by differential scanning calorimetry and thermal polarising microscopy. A grainy texture, which is thermally reversible, with increasing birefringence on cooling from...... the isotropic melt is observed. The polyester is amenable to optical data storage, showing efficient induced anisotropy, which is stable at room temperature. Polarisation gratings can be inscribed using orthogonally.linear and circularly polarised light to good effect (>10/0) and surface relief gratings...

  16. Potassium tetracyanidoaurate(III monohydrate: a redetermination

    Directory of Open Access Journals (Sweden)

    Nobuyuki Matsushita

    2017-03-01

    Full Text Available The structure of the title metal complex salt, K[Au(CN4]·H2O, has been redetermined using X-ray diffraction data at 173 K in order to improve the precision. The previous determination was based on neutron diffraction data [Bertinotti & Bertinotti (1970. Acta Cryst. B26, 422–428]. The title compound crystallizes in the space group P212121 with one potassium cation, one [Au(CN4]− anion and one water molecule in the asymmetric unit. The AuIII atom lies on a general position and has an almost square-planar coordination sphere defined by four cyanide ligands. Interactions between the potassium cation and N atoms of the complex anion, as well as O—H...N hydrogen bonds, lead to the formation of a three-dimensional framework structure.

  17. On the correlation between hydrogen bonding and melting points in the inositols

    DEFF Research Database (Denmark)

    Bekö, Sándor L; Alig, Edith; Schmidt, Martin U

    2014-01-01

    Inositol, 1,2,3,4,5,6-hexahydroxycyclohexane, exists in nine stereoisomers with different crystal structures and melting points. In a previous paper on the relationship between the melting points of the inositols and the hydrogen-bonding patterns in their crystal structures [Simperler et al. (2006...... ▶). CrystEngComm 8, 589], it was noted that although all inositol crystal structures known at that time contained 12 hydrogen bonds per molecule, their melting points span a large range of about 170 °C. Our preliminary investigations suggested that the highest melting point must be corrected for the effect...... ordered phases could be determined, of which seven were obtained from laboratory X-ray powder diffraction data. Five additional phases turned out to be rotator phases and only their unit cells could be determined. Two previously unknown melting points were measured, as well as most enthalpies of melting...

  18. Statistical mechanics and the physics of fluids

    CERN Document Server

    Tosi, Mario

    This volume collects the lecture notes of a course on statistical mechanics, held at Scuola Normale Superiore di Pisa for third-to-fifth year students in physics and chemistry. Three main themes are covered in the book. The first part gives a compact presentation of the foundations of statistical mechanics and their connections with thermodynamics. Applications to ideal gases of material particles and of excitation quanta are followed by a brief introduction to a real classical gas and to a weakly coupled classical plasma, and by a broad overview on the three states of matter.The second part is devoted to fluctuations around equilibrium and their correlations. Coverage of liquid structure and critical phenomena is followed by a discussion of irreversible processes as exemplified by diffusive motions and by the dynamics of density and heat fluctuations. Finally, the third part is an introduction to some advanced themes: supercooling and the glassy state, non-Newtonian fluids including polymers and liquid cryst...

  19. Crystal structures of 2,6-dibromo-4-methylbenzonitrile and 2,6-dibromo-4-methylphenyl isocyanide

    Directory of Open Access Journals (Sweden)

    Wayland E. Noland

    2017-12-01

    Full Text Available In the title crystals, C8H5Br2N, which are isomorphous, the steric bulk of the methyl group causes neighboring molecules to become mutually inclined. This prevents the formation of planar or nearly planar sheets, which were observed in the trichloro and tribromo analogs. Instead of CN/NC...Br contacts, tetrameric Br...Br contacts are observed. These contacts form tetragonally puckered sheets parallel to (001. The CN/NC and methyl groups are grouped at the peaks and troughs. Both molecules lie across crystallographic mirror planes; thus, the methyl H atoms are disordered over two sets of sites with equal occupancy. The title nitrile is a redetermination. The refinement converged at R[F2 > 2σ(F2] = 0.020, whereas the original determination [Gleason & Britton, (1976. Cryst. Struct. Commun. 5, 229–232] had R = 0.112.

  20. Chromium isotope fractionation during coprecipitation with calcium carbonate

    DEFF Research Database (Denmark)

    Rodler, Alexandra; Sánchez-Pastor, Nuria; Fernández-Díaz, Lurdes

    The chromium (Cr) isotopic composition of carbonates can potentially be used as a paleoclimate proxy to elucidate past fluctuations of oxygen contents in atmosphere and hydrosphere. The use of Cr isotopes to track paleoenvironmental changes, for example related to the rise of oxygen during the Ar...... et al., 2007, Water Air Soil Poll. 179, 381-390. [2] Sánchez-Pastor et al., 2011, Cryst. Growth Des. 11, 3081-3089.......The chromium (Cr) isotopic composition of carbonates can potentially be used as a paleoclimate proxy to elucidate past fluctuations of oxygen contents in atmosphere and hydrosphere. The use of Cr isotopes to track paleoenvironmental changes, for example related to the rise of oxygen during...... the Archaean and Protoerozoic, needs careful assessment of the signal robustness and necessitates a thorough understanding of the Cr cycle in Earth system processes. We conducted experiments testing the incorporation and isotopic fractionation of chromate into the calcite lattice. Our experiments indicate...

  1. Orthorhombic polymorph of 4-[(1H-benzimidazol-1-ylmethyl]benzoic acid

    Directory of Open Access Journals (Sweden)

    Hai-Wei Kuai

    2011-11-01

    Full Text Available We reported recently the first polymorph of the title compound [Kuai & Cheng (2011a. Acta Cryst., E67, o2787]. A second polymorph of the title compound, C15H12N2O2, was unexpectedly obtained by the hydrothermal reaction of the title compound with manganese chloride in the presence of potassium hydroxide at 413 K. The benzimidazole ring system is almost planar, with a maximum deviation from the mean plane of 0.015 (2 Å. The benzimidazole and benzene rings are inclined at a dihedral angle of 79.00 (1°. In the crystal, adjacent molecules are connected through O—H...N hydrogen bonds into a one-dimensional chain along the [001] direction.

  2. Differential thermal analysis of the glassy system AsSe-AsTe

    International Nuclear Information System (INIS)

    El Den, M.B.; El Mously, M.K.

    1986-11-01

    Thermal induced phase transformation for the system AsSe-AsTe has been studied using DTA. The dependence of the characteristic temperature Tg, Tc and Tm on the ratio of Se/Tc has been determined. The increase of Te content leads to the decrease of both Tg and Tc, i.e. tellurium enhances the crystallization process in these glasses exactly as in the case of AsSe 3/2-x Te x and AsSe 5/2-x Te x . The kinetic calculations have also been tried. Reasonable results have been obtained for two compositions only AsSe 0.5 Te 0.5 and AsSe 0.1 Te 0.9 with E cryst equal to 31.0 kcal/mole for the first and 45 and 65 kcal/mole for the second. The other compositions either do not crystallize completely or have complicated and overlapped peaks. (author)

  3. 4′,5-Dihydroxy-7-methoxyflavanone dihydrate

    Directory of Open Access Journals (Sweden)

    Iván Brito

    2012-01-01

    Full Text Available The title compound, C16H14O5·2H2O [systematic name: 5-hydroxy-2-(4-hydroxyphenyl-7-methoxychroman-4-one dihydrate], is a natural phytoalexin flavone isolated from the native chilean species Heliotropium taltalense and crystallizes with an organic molecule and two water molecules in the asymmetric unit. The 5-hydroxy group forms a strong intramolecular hydrogen bond with the carbonyl group, resulting in a six-membered ring. In the crystal, the components are linked by O—H...O hydrogen bonds, forming a three-dimensional network. The 4-hydroxyphenyl benzene ring is bonded equatorially to the pyrone ring, which adopts a slightly distorted sofa conformation. The title compound is the hydrated form of a previously reported structure [Shoja (1990. Acta Cryst. C46, 1969–1971]. There are only slight variations in the molecular geometry between the two compounds.

  4. Thermal diffuse scattering in angular-dispersive neutron diffraction

    International Nuclear Information System (INIS)

    Popa, N.C.; Willis, B.T.M.

    1998-01-01

    The theoretical treatment of one-phonon thermal diffuse scattering (TDS) in single-crystal neutron diffraction at fixed incident wavelength is reanalysed in the light of the analysis given by Popa and Willis [Acta Cryst. (1994), (1997)] for the time-of-flight method. Isotropic propagation of sound with different velocities for the longitudinal and transverse modes is assumed. As in time-of-flight diffraction, there exists, for certain scanning variables, a forbidden range in the one-phonon TDS of slower-than-sound neutrons, and this permits the determination of the sound velocity in the crystal. A fast algorithm is given for the TDS correction of neutron diffraction data collected at a fixed wavelength: this algorithm is similar to that reported earlier for the time-of-flight case. (orig.)

  5. Crystal structure of [(E-({2-[3-(2-{(1E-[(carbamothioylaminoimino]methyl}phenoxypropoxy]phenyl}methylideneamino]thiourea with an unknown solvate

    Directory of Open Access Journals (Sweden)

    Joel T. Mague

    2015-07-01

    Full Text Available The title molecule, C19H22N6O2S2, has crystallographically imposed C2 symmetry, with the central C atom lying on the rotation axis. The O—C—C—C torsion angle for the central chain is −59.22 (16° and the dihedral angle between the planes of the benzene rings is 75.20 (7°. In the crystal, N—H...O and N—H...S interactions link the molecules, forming a three-dimensional network encompassing channels running parallel to the c axis, which account for about 20% of the unit-cell volume. The contribution to the scattering from the highly disordered solvent molecules in these channels was removed with the SQUEEZE routine [Spek (2015. Acta Cryst. C71, 9–18] in PLATON. The stated crystal data for Mr, μ etc. do not take these into account.

  6. Trimesic acid dimethyl sulfoxide solvate: space group revision

    Directory of Open Access Journals (Sweden)

    Sylvain Bernès

    2008-07-01

    Full Text Available The structure of the title solvate, C9H6O6·C2H6OS, was determined 30 years ago [Herbstein, Kapon & Wasserman (1978. Acta Cryst. B34, 1613–1617], with data collected at room temperature, and refined in the space group P21. The present redetermination, based on high-resolution diffraction data, shows that the actual space group is more likely to be P21/m. The crystal structure contains layers of trimesic acid molecules lying on mirror planes. A mirror plane also passes through the S and O atoms of the solvent molecule. The molecules in each layer are interconnected through strong O—H...O hydrogen bonds, forming a two-dimensional supramolecular network within each layer. The donor groups are the hydroxyls of the trimesic acid molecules, while the acceptors are the carbonyl or the sulfoxide O atoms.

  7. Influence of Nd dopants on lattice parameters and thermal and elastic properties in YVO4 single crystals

    International Nuclear Information System (INIS)

    Kucytowski, J.; Wokulska, K.; Kazmierczak-Balata, A.; Bodzenta, J.; Lukasiewicz, T.; Hofman, B.; Pyka, M.

    2008-01-01

    The influence of neodymium doping on YVO 4 single crystals has been studied. The crystals were grown by the Czochralski method. One of them was pure YVO 4 and the others were doped with neodymium (YVO 4 :Nd) at various concentrations of Nd = 0.3-3.0 at.%. The changes of the lattice parameters were determined by the Bond's method [W.L. Bond, Acta Cryst. 13 (1960) 814]. The thermal diffusivity and the velocity of ultrasound using the photothermal method with mirage effect and the pulse echo method [J. Bodzenta, M. Pyka, J. Phys. IV France 137 (2006) 259] were measured. In the examined crystals, it was found that the lattice parameters increase while the thermal diffusivity decreases with increasing concentration of Nd atoms

  8. Redetermination of the borax structure from laboratory X-ray data at 145 K.

    Science.gov (United States)

    Gainsford, Graeme J; Kemmitt, Tim; Higham, Caleb

    2008-04-23

    THE TITLE COMPOUND, SODIUM TETRABORATE DECAHYDRATE (MINERAL NAME: borax), Na(2)[B(4)O(5)(OH)(4)]·8H(2)O, has been studied previously using X-ray [Morimoto (1956). Miner. J.2, 1-18] and neutron [Levy & Lisensky (1978). Acta Cryst. B34, 3502-3510] diffraction data. The structure contains tetra-borate anions [B(4)O(5)(OH)(4)](2-) with twofold rotation symmetry, which form hydrogen-bonded chains, and [Na(H(2)O)(6)] octa-hedra that form zigzag chains [Na(H(2)O)(4/2)(H(2)O)(2/1)]. The O-H bond distances obtained from the present redetermination at 145 K are shorter than those in the neutron study by an average of 0.127 (19) Å.

  9. Redetermination of the borax structure from laboratory X-ray data at 145 K

    Directory of Open Access Journals (Sweden)

    Caleb Higham

    2008-05-01

    Full Text Available The title compound, sodium tetraborate decahydrate (mineral name: borax, Na2[B4O5(OH4]·8H2O, has been studied previously using X-ray [Morimoto (1956. Miner. J. 2, 1–18] and neutron [Levy & Lisensky (1978. Acta Cryst. B34, 3502–3510] diffraction data. The structure contains tetraborate anions [B4O5(OH4]2− with twofold rotation symmetry, which form hydrogen-bonded chains, and [Na(H2O6] octahedra that form zigzag chains [Na(H2O4/2(H2O2/1]. The O—H bond distances obtained from the present redetermination at 145 K are shorter than those in the neutron study by an average of 0.127 (19 Å.

  10. ShelXle: a Qt graphical user interface for SHELXL.

    Science.gov (United States)

    Hübschle, Christian B; Sheldrick, George M; Dittrich, Birger

    2011-12-01

    ShelXle is a graphical user interface for SHELXL [Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122], currently the most widely used program for small-molecule structure refinement. It combines an editor with syntax highlighting for the SHELXL-associated .ins (input) and .res (output) files with an interactive graphical display for visualization of a three-dimensional structure including the electron density (F(o)) and difference density (F(o)-F(c)) maps. Special features of ShelXle include intuitive atom (re-)naming, a strongly coupled editor, structure visualization in various mono and stereo modes, and a novel way of displaying disorder extending over special positions. ShelXle is completely compatible with all features of SHELXL and is written entirely in C++ using the Qt4 and FFTW libraries. It is available at no cost for Windows, Linux and Mac-OS X and as source code.

  11. Diosgenin hemihydrate

    Directory of Open Access Journals (Sweden)

    María-Guadalupe Hernández Linares

    2012-08-01

    Full Text Available Diosgenin [or (22R,25R-spirost-5-en-3β-ol] is the starting material of the Marker degradation, a cheap semi-synthesis of progesterone, which has been designated as an International Historic Chemical Landmark. Thus far, a single X-ray structure for diosgenin is known, namely its dimethyl sulfoxide solvate [Zhang et al. (2005. Acta Cryst. E61, o2324–o2325]. We have now determined the structure of the hemihydrate, C27H42O3·0.5H2O. The asymmetric unit contains two diosgenin molecules, with quite similar conformations, and one water molecule. Hydroxy groups in steroids and water molecules form O—H...O hydrogen-bonded R54(10 ring motifs. Fused edge-sharing R(10 rings form a backbone oriented along [100], which aggregates the diosgenin molecules in the crystal structure.

  12. (η2,η2-Cycloocta-1,5-diene[2-(diphenylphosphanylmethylpyridine-κ2N,P]rhodium(I tetrafluoridoborate 1,2-dichloroethane monosolvate

    Directory of Open Access Journals (Sweden)

    Siping Wei

    2016-08-01

    Full Text Available The title compound, [Rh(C8H12(C18H16NP]BF4 has been prepared as a precatalyst for applications in rhodium-catalysed additions of carbocyclic acids to terminal alkynes leading to anti-Markovnikov Z-enol esters. Here the triclinic pseudopolymorph of the title compound is presented. In contrast to the earlier reported pseudopolymorph (orthorhombic space group [Wei et al. (2013. Chem. Eur. J. 19, 12067–12076], the triclinic polymorph contains half a molecule of dichloromethane as solvent in the asymmetric unit. The rhodium(I atom exhibits a square-planar coordination. The estimated diffraction contribution of the disordered solvent (a half molecule of dichloroethane per asymmetric unit was subtracted from the observed diffraction data using the SQUEEZE [Spek (2015. Acta Cryst. C71, 9–16] routine in PLATON. The given chemical formula and other crystal data do not take the solvent into account.

  13. A second monoclinic polymorph of 2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-hy­droxy­imino-N′-[1-(pyridin-2-yl)ethyl­idene]acetohydrazide

    Science.gov (United States)

    Plutenko, Maxym O.; Lampeka, Rostislav D.; Haukka, Matti; Nordlander, Ebbe

    2013-01-01

    The title compound, C14H16N6O2, is a second monoclinic polymorph of 2-[1-(3,5-dimeth­yl)pyrazol­yl]-2-hy­droxy­imino-N′-[1-(2-pyrid­yl)ethyl­idene] acetohydrazide, with two crystallographically independent mol­ecules per asymmetric unit. The non-planar mol­ecules are chemically equal having similar geometric parameters. The previously reported polymorph [Plutenko et al. (2012 ▶). Acta Cryst. E68, o3281] was described in space group Cc (Z = 4). The oxime group and the O atom of the amide group are anti with respect to the C—C bond. In the crystal, mol­ecules are connected by N—H⋯N hydrogen bonds into zigzag chains extending along the b axis. PMID:23723911

  14. Study of viscosity of aluminum melt during glass transition by molecular dynamics and Green–Kubo formula

    International Nuclear Information System (INIS)

    Kirova, E M; Pisarev, V V

    2016-01-01

    Molecular dynamics study of shear viscosity behavior of liquid aluminum is performed. The embedded atom method potential is used at the simulation of isobaric cooling. The viscosity is calculated using the Green–Kubo formula. The stress autocorrelation functions are obtained in the range 300-1200 K. The calculated kinematic viscosity is in agreement with the experimental data for the temperatures above melting temperature. The steep change of the shear viscosity is found below 650 K which we associate with the glass transition and is in a good agreement with the temperature which is obtained using the calorimetric criterion Kolotova et al (2015 J. Non-Cryst. Solids 429 98). The viscosity coefficient can not be calculated using the direct atomistic simulations below that temperature. (paper)

  15. Director gliding in a nematic liquid crystal layer: Quantitative comparison with experiments

    Science.gov (United States)

    Mema, E.; Kondic, L.; Cummings, L. J.

    2018-03-01

    The interaction between nematic liquid crystals and polymer-coated substrates may lead to slow reorientation of the easy axis (so-called "director gliding") when a prolonged external field is applied. We consider the experimental evidence of zenithal gliding observed by Joly et al. [Phys. Rev. E 70, 050701 (2004), 10.1103/PhysRevE.70.050701] and Buluy et al. [J. Soc. Inf. Disp. 14, 603 (2006), 10.1889/1.2235686] as well as azimuthal gliding observed by S. Faetti and P. Marianelli [Liq. Cryst. 33, 327 (2006), 10.1080/02678290500512227], and we present a simple, physically motivated model that captures the slow dynamics of gliding, both in the presence of an electric field and after the electric field is turned off. We make a quantitative comparison of our model results and the experimental data and conclude that our model explains the gliding evolution very well.

  16. Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results

    DEFF Research Database (Denmark)

    Munshi, Parthapratim; Madsen, Anders Ø; Spackman, Mark A

    2008-01-01

    systems and identify systematic discrepancies for several atom types. A revised and extended library of internal H-atom mean-square displacements is presented for use with Madsen's SHADE web server [J. Appl. Cryst. (2006), 39, 757-758; http://shade.ki.ku.dk], and the improvement over the original SHADE...... in the agreement with neutron results. The SHADE2 library, now incorporated in the SHADE web server, is recommended as a routine procedure for deriving estimates of H-atom ADPs suitable for use in charge-density studies on molecular crystals, and its widespread use should reveal remaining deficiencies and perhaps...... results is substantial, suggesting that this is now the most readily and widely applicable of the three approximate procedures. Using this new library--SHADE2--it is shown that, in line with expectations, a segmented rigid-body description of the heavy atoms yields only a small improvement...

  17. Solving crystal structures from powder data. I. The role of the prior information in the two-stage method

    International Nuclear Information System (INIS)

    Altomare, A.; Carrozzini, B.; Giacovazzo, C.; Guagliardi, A.; Moliterni, A.G.G.; Rizzi, R.

    1996-01-01

    For pt.II see ibid., p.674-81, 1996. The principal limitation of the diffraction methods for crystal structure analysis from powder data is originated by the collapse of the three-dimensional reciprocal space into the one dimension of the powder diffraction pattern. The degradation of the information can make difficult even the solution of small crystal structures and can generate inefficiencies in the least-squares methods devoted to crystal structure refinement. In this paper, the current two-stage procedures, the first stage dedicated to powder-pattern decomposition and the second to direct phasing of powder data, are analysed. It is shown that in the first stage such procedures disregard a large amount of information that can become available during the process of crystal structure solution and analysis. The use of such information is essential for making direct-methods procedures more robust and for improving the accuracy of the least-squares techniques. The performances of EXTRA [Altomare, Burla, Cascarano, Giacovazzo, Guagliardi, Moliterni and Polidori (1995). J. Appl. Cryst. 28, 842-846], a program for full-pattern decomposition based on the Le Bail algorithm, and of SIRPOW.92 [Altomare, Burla, Cascarano, Giacovazzo, Guagliardi, Polidori and Camalli (1994). J. Appl. Cryst. 27, 435-436], a direct-methods program optimized for powder data, are discussed in order to offer to the reader a logical pathway for the analysis of the traditional techniques and for the proposition of a new approach. It is shown that pattern-decomposition programs based on the Le Bail algorithm are able to exploit the prior information in a more effective way than Pawley-method-based decomposition programs. (orig.)

  18. Poly[μ2-chlorido-nonamethyl-μ3-nitrato-tritin(IV]. Corrigendum

    Directory of Open Access Journals (Sweden)

    Madeleine Helliwell

    2008-07-01

    Full Text Available An error in the original formulation of the title compound in the paper by Sadiq-ur-Rehman, Sherzaman, Ali, Shahzadi & Helliwell [Acta Cryst. (2007, E63, m2329] is corrected.The title compound in the paper by Sadiq-ur-Rehman, Sherzaman, Ali, Shahzadi & Helliwell [Acta Cryst. (2007, E63, m2329] was an unexpected product which seemed to have nitrate coordinated to three Sn atoms. However, it was noticed that the charges do not balance and that it is most likely that the nitrate is in fact a carbonate. Regrettably, there is no material to carry out microanalysis, but a plausible mechanism has been suggested to explain the unexpected formation of the product. Trimethyltin chloride will react with methanol in the presence of a base (4-hydroxypiperidine to give trimethyltin methoxide, which will rapidly hydrolyze in air to give the hydroxide. Both the methoxide and the hydroxide will react with atmospheric CO2 to give the carbonate (Bloodworth et al., 1967; Blunden et al., 1984; Sato, 1967. Me3SnCl + MeOH + base → Me3SnOMe + base·HCl Me3SnOMe + H2O → Me3SnOH + MeOH Me3SnOH + CO2 → Me3SnOCO2HMe3SnOCO2H + Me3SnOMe → Me3SnOCO2SnMe3 + MeOH. The carbonate then forms a coordination copolymer with trimethyltin chloride. The name of the title compound is corrected to poly[μ3-carbonato-μ3-chlorido-nonamethyltritin(IV], [Sn3(CH39(CO3Cl] (Mr = 586.84.

  19. Assessment of radiation damage behaviour in a large collection of empirically optimized datasets highlights the importance of unmeasured complicating effects

    International Nuclear Information System (INIS)

    Krojer, Tobias; Delft, Frank von

    2011-01-01

    A retrospective analysis of radiation damage behaviour in a statistically significant number of real-life datasets is presented, in order to gauge the importance of the complications not yet measured or rigorously evaluated in current experiments, and the challenges that remain before radiation damage can be considered a problem solved in practice. The radiation damage behaviour in 43 datasets of 34 different proteins collected over a year was examined, in order to gauge the reliability of decay metrics in practical situations, and to assess how these datasets, optimized only empirically for decay, would have benefited from the precise and automatic prediction of decay now possible with the programs RADDOSE [Murray, Garman & Ravelli (2004 ▶). J. Appl. Cryst.37, 513–522] and BEST [Bourenkov & Popov (2010 ▶). Acta Cryst. D66, 409–419]. The results indicate that in routine practice the diffraction experiment is not yet characterized well enough to support such precise predictions, as these depend fundamentally on three interrelated variables which cannot yet be determined robustly and practically: the flux density distribution of the beam; the exact crystal volume; the sensitivity of the crystal to dose. The former two are not satisfactorily approximated from typical beamline information such as nominal beam size and transmission, or two-dimensional images of the beam and crystal; the discrepancies are particularly marked when using microfocus beams (<20 µm). Empirically monitoring decay with the dataset scaling B factor (Bourenkov & Popov, 2010 ▶) appears more robust but is complicated by anisotropic and/or low-resolution diffraction. These observations serve to delineate the challenges, scientific and logistic, that remain to be addressed if tools for managing radiation damage in practical data collection are to be conveniently robust enough to be useful in real time

  20. Apocrustacyanin C(1) crystals grown in space and on earth using vapour-diffusion geometry: protein structure refinements and electron-density map comparisons.

    Science.gov (United States)

    Habash, Jarjis; Boggon, Titus J; Raftery, James; Chayen, Naomi E; Zagalsky, Peter F; Helliwell, John R

    2003-07-01

    Models of apocrustacyanin C(1) were refined against X-ray data recorded on Bending Magnet 14 at the ESRF to resolutions of 1.85 and 2 A from a space-grown and an earth-grown crystal, respectively, both using vapour-diffusion crystal-growth geometry. The space crystals were grown in the APCF on the NASA Space Shuttle. The microgravity crystal growth showed a cyclic nature attributed to Marangoni convection, thus reducing the benefits of the microgravity environment, as reported previously [Chayen et al. (1996), Q. Rev. Biophys. 29, 227-278]. A subsequent mosaicity evaluation, also reported previously, showed only a partial improvement in the space-grown crystals over the earth-grown crystals [Snell et al. (1997), Acta Cryst. D53, 231-239], contrary to the case for lysozyme crystals grown in space with liquid-liquid diffusion, i.e. without any major motion during growth [Snell et al. (1995), Acta Cryst. D52, 1099-1102]. In this paper, apocrustacyanin C(1) electron-density maps from the two refined models are now compared. It is concluded that the electron-density maps of the protein and the bound waters are found to be better overall for the structures of apocrustacyanin C(1) studied from the space-grown crystal compared with those from the earth-grown crystal, even though both crystals were grown using vapour-diffusion crystal-growth geometry. The improved residues are on the surface of the protein, with two involved in or nearby crystal lattice-forming interactions, thus linking an improved crystal-growth mechanism to the molecular level. The structural comparison procedures developed should themselves be valuable for evaluating crystal-growth procedures in the future.

  1. 77 FR 29257 - Registration of Copyright: Definition of Claimant

    Science.gov (United States)

    2012-05-17

    ... intestate succession.'' 17 U.S.C. 201(d)(1) In subsection 201(d)(2), Congress further stated that ``[a]ny of...., Morris v. Business Concepts, Inc., 259 F.3d 65, 70 (2d Cir. N.Y. 2001). As the Second Circuit makes clear... Pictures Entertainment, Inc., 402 F.3d 881 (9th Cir. 2005), quoting, 4 Business and Commercial Litigation...

  2. Illuminating light-dependent color shifts in core and veneer layers of dental all-ceramics

    Science.gov (United States)

    Lee, Yong-Keun; Cha, Hyun-Suk; Yu, Bin

    2014-09-01

    The color of an object is perceived differently depending on the ambient light conditions. Since dental all-ceramic restorations are fabricated by building up several layers to reproduce the tooth shade, the optical properties of each layer should be optimized for successful shade reproduction. This study aimed to determine the separate contributions of the color shifts in each of the core and veneer layers of all-ceramics by switching the illuminating lights on the color shifts of layered ceramics. Specimens of seven kinds of core ceramics and the corresponding veneer ceramics for each core were fabricated with a layered thickness of 1.5 mm. A sintering ceramic was used as a reference core material. The Commission Internationale de l'Eclairage (CIE) color coordinates of core, veneer, and layered specimens were measured with a spectroradiometer under the CIE illuminant D65 (daylight), A (incandescent lamp), and F9 (fluorescent lamp) simulating lights. Color shifts of the layered specimens were primarily determined by the CIE a* shifts (D65 to A switch) or by the CIE b* shifts (D65 to F9 switch) of the veneer layer. The color coordinates shifts in the constituent layers differentially influenced those of the layered specimens by the kind of switched lights. Therefore, the optical properties of the constituent layers of all-ceramics should be controlled to reflect these findings.

  3. Perceived color shift of ceramics according to the change of illuminating light with spectroradiometer

    Science.gov (United States)

    Cha, Hyun-Suk; Yu, Bin

    2013-01-01

    PURPOSE Perceived color of ceramics changes by the spectral power distribution of ambient light. This study aimed to quantify the amount of shifts in color and color coordinates of clinically simulated seven all-ceramics due to the switch of three ambient light sources using a human vision simulating spectroradiometer. MATERIALS AND METHODS CIE color coordinates, such as L*, a* and b*,of ceramic specimens were measured under three light sources, which simulate the CIE standard illuminant D65 (daylight), A (incandescent lamp), and F9 (fluorescent lamp). Shifts in color and color coordinate by the switch of lights were determined. Influence of the switched light (D65 to A, or D65 to F9), shade of veneer ceramics (A2 or A3), and brand of ceramics on the shifts was analyzed by a three-way ANOVA. RESULTS Shifts in color and color coordinates were influenced by three factors (P 5.5). When switched to A, CIE a* increased (Δa*: 5.6 to 7.6), however, CIE b* increased (Δb*: 4.9 to 7.8) when switched to F9. CONCLUSION Clinically simulated ceramics demonstrated clinically unacceptable color shifts according to the switches in ambient lights based on spectroradiometric readings. Therefore, shade matching and compatibility evaluation should be performed considering ambient lighting conditions and should be done under most relevant lighting condition. PMID:24049567

  4. Bulk Crystal Growth, and High-Resolution X-ray Diffraction Results of LiZnAs Semiconductor Material

    Science.gov (United States)

    Montag, Benjamin W.; Reichenberger, Michael A.; Sunder, Madhana; Ugorowski, Philip B.; Nelson, Kyle A.; Henson, Luke C.; McGregor, Douglas S.

    2017-08-01

    LiZnAs is being explored as a candidate for solid-state neutron detectors. The compact form, solid-state device would have greater efficiency than present day gas-filled 3He and 10BF3 detectors. Devices fabricated from LiZnAs having either natural Li (nominally 7.5% 6Li) or enriched 6Li (usually 95% 6Li) as constituent atoms may provide a material for compact high efficiency neutron detectors. The 6Li( n, t)4He reaction yields a total Q-value of 4.78 MeV, an energy larger than that of the 10B reaction, which can easily be identified above background radiations. LiZnAs material was synthesized by preparing equimolar portions of Li, Zn, and As sealed under vacuum (10-6 Torr) in quartz ampoules lined with boron nitride and subsequently reacted in a compounding furnace (Montag et al. in J Cryst Growth 412:103, 2015). The raw synthesized LiZnAs was purified by a static vacuum sublimation in quartz (Montag et al. in J Cryst Growth 438:99, 2016). Bulk crystalline LiZnAs ingots were grown from the purified material with a high-temperature Bridgman-style growth process described here. One of the largest LiZnAs ingots harvested was 9.6 mm in diameter and 4.2 mm in length. Samples were harvested from the ingot and were characterized for crystallinity using a Bruker AXS Inc. D8 AXS Inc. D2 CRYSO, energy dispersive x-ray diffractometer, and a Bruker AXS Inc. D8 DISCOVER, high-resolution x-ray diffractometer equipped with molybdenum radiation, Gobel mirror, four bounce germanium monochromator and a scintillation detector. The primary beam divergence was determined to be 0.004°, using a single crystal Si standard. The x-ray based characterization revealed that the samples nucleated in the (110) direction and a high-resolution open detector rocking curve recorded on the (220) LiZnAs yielded a full width at half maximum (FWHM) of 0.235°. Sectional pole figures using off-axis reflections of the (211) LiZnAs confirmed in-plane ordering, and also indicated the presence of multiple

  5. Characterization and H2-O2 reactivity of noble nano-metal tailored single wall nano-carbons

    International Nuclear Information System (INIS)

    K Kaneko; T Itoh; E Bekyarova; H Kanoh; S Utsumi; H Tanaka; M Yudasaka; S Iijima; S Iijima

    2005-01-01

    Phys. Chem.B. 108 17775, 2004. [5] H. Tanaka et al, Mol. Cryst. Liq. Cryst. 388, 429, 2002. [6] E. Bekyarova, et al, J. Phys. Chem. 107, 1468, 2003. [7] K. Murata et al., J. Phys. Chem. 106, 12668, 2002. [8] J. Phys. Chem. 106, 11132-11138 (20002). [9] H. Tanaka, et al, J. Amer. Chem.Soc. in press. [10] H. Tanaka et al. J. Phys. Chem. In press. [11] E. Bekyarova et al. J. Phys. Chem. In press

  6. The active site of hen egg-white lysozyme: flexibility and chemical bonding

    Energy Technology Data Exchange (ETDEWEB)

    Held, Jeanette, E-mail: jeanette.netzel@uni-bayreuth.de; Smaalen, Sander van [University of Bayreuth, D-95440 Bayreuth (Germany)

    2014-04-01

    Chemical bonding at the active site of lysozyme is analyzed on the basis of a multipole model employing transferable multipole parameters from a database. Large B factors at low temperatures reflect frozen-in disorder, but therefore prevent a meaningful free refinement of multipole parameters. Chemical bonding at the active site of hen egg-white lysozyme (HEWL) is analyzed on the basis of Bader’s quantum theory of atoms in molecules [QTAIM; Bader (1994 ▶), Atoms in Molecules: A Quantum Theory. Oxford University Press] applied to electron-density maps derived from a multipole model. The observation is made that the atomic displacement parameters (ADPs) of HEWL at a temperature of 100 K are larger than ADPs in crystals of small biological molecules at 298 K. This feature shows that the ADPs in the cold crystals of HEWL reflect frozen-in disorder rather than thermal vibrations of the atoms. Directly generalizing the results of multipole studies on small-molecule crystals, the important consequence for electron-density analysis of protein crystals is that multipole parameters cannot be independently varied in a meaningful way in structure refinements. Instead, a multipole model for HEWL has been developed by refinement of atomic coordinates and ADPs against the X-ray diffraction data of Wang and coworkers [Wang et al. (2007), Acta Cryst. D63, 1254–1268], while multipole parameters were fixed to the values for transferable multipole parameters from the ELMAM2 database [Domagala et al. (2012), Acta Cryst. A68, 337–351] . Static and dynamic electron densities based on this multipole model are presented. Analysis of their topological properties according to the QTAIM shows that the covalent bonds possess similar properties to the covalent bonds of small molecules. Hydrogen bonds of intermediate strength are identified for the Glu35 and Asp52 residues, which are considered to be essential parts of the active site of HEWL. Furthermore, a series of weak C

  7. The transformation of amorphous calcium carbonate, ACC, to crystalline phases as function of time and temperature.

    Science.gov (United States)

    Gies, Hermann; Happel, Marian; Niedermayr, Andrea; Immenhauser, Adrian

    2017-04-01

    We present results from a structural study of the transformation of freeze dried amorphous calcium carbonate, ACC, in crystalline material using pair distribution function analysis, PDF analysis, of X-ray powder diffraction data, XPD data. PDF analysis allows for the analysis of local order of structural subunit in the range between molecular unit (1. and 2. coordination sphere) and long range periodicity as in crystalline materials. ACC was precipitated from aqueous solutions at 298 K and 278 K using different amounts of Mg cations as stabilizer. The samples were immediately separated from the solution and freeze dried. For the transformation study, the samples were heated and analysed using XPD until they were crystallized. The radial distribution obtained from the XPD data were compared to simulated radial distributions of the calcium carbonate polymorphs and their hydrated phases. An ACC precipitated from a solution with Ca:Mg:CO3 = 1:5:4 at 298 K (ration in mmol, pH = 8.2) and freeze dried right after isolation from the solution revealed a close resemblance with ikaite in its local order. Another ACC with Ca:Mg:CO3 = 1:10:1.4 (T = 298, pH = 8.7) showed distinctly different local order resembling monohydrocalcite. Both ACC, however, still had considerable amounts of water dominating the Ca-coordination sphere. During the transformation to calcite, the structural changes in the sample concerned the hydrate water coordinating Ca which was removed and replaced by the carbonate oxygens. The study shows that ACC obtained from different starting solutions show specific local order. Freeze drying leads to solid ACC powder which still contain considerable amounts of hydrate water. Structural subunits are distinct in ACC and different from the crystalline phase. The study supplements recent reports presented by Konrad et al., Purgstaller et al., and Tobler et al.. F. Konrad et al., Cryst. Growth Des. 16, 6310-6317(2016) B. Purgstaller et al., Geochimica et Cosmochimica

  8. The active site of hen egg-white lysozyme: flexibility and chemical bonding

    International Nuclear Information System (INIS)

    Held, Jeanette; Smaalen, Sander van

    2014-01-01

    Chemical bonding at the active site of lysozyme is analyzed on the basis of a multipole model employing transferable multipole parameters from a database. Large B factors at low temperatures reflect frozen-in disorder, but therefore prevent a meaningful free refinement of multipole parameters. Chemical bonding at the active site of hen egg-white lysozyme (HEWL) is analyzed on the basis of Bader’s quantum theory of atoms in molecules [QTAIM; Bader (1994 ▶), Atoms in Molecules: A Quantum Theory. Oxford University Press] applied to electron-density maps derived from a multipole model. The observation is made that the atomic displacement parameters (ADPs) of HEWL at a temperature of 100 K are larger than ADPs in crystals of small biological molecules at 298 K. This feature shows that the ADPs in the cold crystals of HEWL reflect frozen-in disorder rather than thermal vibrations of the atoms. Directly generalizing the results of multipole studies on small-molecule crystals, the important consequence for electron-density analysis of protein crystals is that multipole parameters cannot be independently varied in a meaningful way in structure refinements. Instead, a multipole model for HEWL has been developed by refinement of atomic coordinates and ADPs against the X-ray diffraction data of Wang and coworkers [Wang et al. (2007), Acta Cryst. D63, 1254–1268], while multipole parameters were fixed to the values for transferable multipole parameters from the ELMAM2 database [Domagala et al. (2012), Acta Cryst. A68, 337–351] . Static and dynamic electron densities based on this multipole model are presented. Analysis of their topological properties according to the QTAIM shows that the covalent bonds possess similar properties to the covalent bonds of small molecules. Hydrogen bonds of intermediate strength are identified for the Glu35 and Asp52 residues, which are considered to be essential parts of the active site of HEWL. Furthermore, a series of weak C

  9. Advances in the EDM-DEDM procedure.

    Science.gov (United States)

    Caliandro, Rocco; Carrozzini, Benedetta; Cascarano, Giovanni Luca; Giacovazzo, Carmelo; Mazzone, Anna Maria; Siliqi, Dritan

    2009-03-01

    The DEDM (difference electron-density modification) algorithm has been described in a recent paper [Caliandro et al. (2008), Acta Cryst. A64, 519-528]: it breaks down the collinearity between model structure phases and difference structure phase estimates. The new difference electron-density produced by DEDM, summed to the calculated Fourier maps, is expected to provide a representation of the full structure that is more accurate than that obtained by the observed Fourier synthesis. In the same paper, the DEDM algorithm was combined with the EDM (electron-density modification) approach to give the EDM-DEDM procedure which, when applied to practical molecular-replacement cases, was able to improve the model structures. In this paper, it is shown that EDM-DEDM suffers from some critical points that did not allow cyclical application of the procedure. These points are identified and modifications are made to allow iteration of the procedure. The applications indicate that EDM-DEDM may become a fundamental tool in protein crystallography.

  10. Phase separation and magnetic ordering studied by high resolution neutron diffraction

    International Nuclear Information System (INIS)

    Caspi, E.N.; Melamud, M.; Pinto, H.; Shaked, H.; Chmaissem, O.; Jorgensen, J.D.; Short, S.

    1999-01-01

    Complete text of publication follows. In a previous work on the (U 1-x Nd x )Co 2 Ge 2 system, two magnetic transitions were observed in the temperature dependencies of the magnetic susceptibility and in the intensity of the magnetic reflections in neutron diffraction [1]. Because of insufficient resolution, it was not clear whether this is due to clustering or phase separation. In both cases the U-rich regions are expected to order magnetically at higher temperature than the U-poor ones, resulting in two magnetic transitions. In order to resolve this question a temperature dependent TOF neutron diffraction of the x = 0.25 compound has been performed on the SEPD at Argonne's IPNS [2]. The temperature dependent diffractograms were refined by the Rietveld method. It was found that the compound separates into two phases: x = 0.4 (55 wt%) and x = 0.1 (45 wt%). The temperature dependence of the magnetic moment was obtained for each phase, with the transition temperatures: T N (x=0.4) = 130 K, and T N (x=0.1) = 165 K. (author) [1] E. Caspi et al., Phys. Rev. B, 57 (198) 449.; [2] J.D. Jorgensen et al., J. Appl. Cryst. 22 (1989) 321

  11. Structural and spectral analyses of N,N'-(2,2'-dithiodi-o-phenylene)bis-(furan-2-carboxamide)

    Science.gov (United States)

    Yıldırım, Sema Öztürk; Büyükmumcu, Zeki; Pekdur, Özlem Savaş; Butcher, Ray J.; Doǧan, Şengül Dilem

    2018-02-01

    In this study we report structure determination of N,N'-(2,2'-dithiodi-o-phenylene)bis-(furan-2-carboxamide). 2,2'-Dithiobis(benzamide) derivatives have been reported to possess important biological properties such as antibacterial, antifungal activities and inhibition of blood platelet aggregation and redeterrmined at 100(2)K from the data published by Raftery, Lallbeeharry, Bhowon, Laulloo & Joulea [Acta Cryst. 2009, E65, o16]. 2,2'-Dithiobis(N-butyl-benzamide) has been reported to be useful as an antiseptic for cosmetics. The structural properties of the compound have been characterized by using 1H NMR and the structure were determined by single-crystal X-ray diffraction. Molecular structure crystallizes in triclinic form, space group with a = 9.6396(7) Å, b = 9.9115(7) Å, c = 12.0026(8) Å, α = 109.743(6)°, β = 103.653(6)°, γ = 104.633(6)° and V = 977.15(13) Å3. In the solid state of the molecular structure N-H…S, N-H…O and C-H…O, type interactions provide for stabilization. The geometries of the title compound have been optimized using density functional theory (DFT) method. The calculated values were found to be in agreement with the experimental data.

  12. A non-solvated form of [(Z-O-methyl-N-(2-methylphenylthiocarbamato-κS](triphenylphosphane-κPgold(I: crystal structure and Hirshfeld surface analysis

    Directory of Open Access Journals (Sweden)

    Chien Ing Yeo

    2016-10-01

    Full Text Available The title compound, [Au(C9H10NOS(C18H15P], features a near linear P—Au—S arrangement defined by phosphane P and thiolate S atoms with the minor distortion from the ideal [P—Au—S is 177.61 (2°] being traced in part to the close intramolecular approach of an O atom [Au...O = 3.040 (2 Å]. The packing features supramolecular layers lying parallel to (011 sustained by a combination of C—H...π and π–π [inter-centroid distance = 3.8033 (17 Å] interactions. The molecular structure and packing are compared with those determined for a previously reported hemi-methanol solvate [Kuan et al. (2008. CrystEngComm, 10, 548–564]. Relatively minor differences are noted in the conformations of the rings in the Au-containing molecules. A Hirshfeld surface analysis confirms the similarity in the packing with the most notable differences relating to the formation of C—H...S contacts between the constituents of the solvate.

  13. Crystal structure refinement of α-Si3N4 using synchrotron radiation powder diffraction data: unbiased refinement strategy

    International Nuclear Information System (INIS)

    Toraya, H.

    2000-01-01

    The crystal structure of α-silicon nitride (Si 3 N 4 ) was refined by the Rietveld method using synchrotron radiation powder diffraction data (wavelength = 1.2 A) collected at station BL-4B2 in the photon factory. A refinement procedure that adopted a new weight function, w = 1/Y o e (Y o is the observed profile intensity and e ≅ 2), for the least-squares fitting [Toraya (1998). J. Appl. Cryst. 31, 333-343] was studied. The most reasonable structural parameters were obtained with e = 1.7. Crystal data of α-Si 3 N 4 : trigonal, P31c, a = 7.75193 (3), c = 5.61949 (4) A, V = 292.447 (3) A 3 , Z = 4; R p = 5.08, R wp = 6.50, R B = 3.36, R F = 2.26%. The following five factors are considered equally important for deriving accurate structural parameters from powder diffraction data: (i) sufficiently large sin θ/λ range of >0.8 A -1 ; (ii) adequate counting statistics; (iii) correct profile model; (iv) proper weighting on observations to give a uniform distribution of the mean weighted squared residuals; (v) high-angular-resolution powder diffraction data. (orig.)

  14. PCDDB: new developments at the Protein Circular Dichroism Data Bank.

    Science.gov (United States)

    Whitmore, Lee; Miles, Andrew John; Mavridis, Lazaros; Janes, Robert W; Wallace, B A

    2017-01-04

    The Protein Circular Dichroism Data Bank (PCDDB) has been in operation for more than 5 years as a public repository for archiving circular dichroism spectroscopic data and associated bioinformatics and experimental metadata. Since its inception, many improvements and new developments have been made in data display, searching algorithms, data formats, data content, auxillary information, and validation techniques, as well as, of course, an increase in the number of holdings. It provides a site (http://pcddb.cryst.bbk.ac.uk) for authors to deposit experimental data as well as detailed information on methods and calculations associated with published work. It also includes links for each entry to bioinformatics databases. The data are freely available to accessors either as single files or as complete data bank downloads. The PCDDB has found broad usage by the structural biology, bioinformatics, analytical and pharmaceutical communities, and has formed the basis for new software and methods developments. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

  15. Sorption of uranyl ions on hydrous silicon dioxide

    International Nuclear Information System (INIS)

    Lieser, K.H.; Quandt-Klenk, S.; Thybusch, B.

    1992-01-01

    Sorption of uranyl ions on SiO 2 .χH 2 O (silica gel) is investigated in absence and in presence of carbonate as function of pH. The curves obtained are very similar to those observed for sorption of uranyl ion on TiO 2 .χH 2 O, indicating the dominating influence of the uranium species in solution. Between pH 2 and 5 the sorption ratio R s increases with hydrolysis of uranyl ions (formation of UO 2 OH + ), around pH 7 it is nearly independent of pH, and at higher pH it decreases again. The equilibrium constants are calculated for these ranges. In presence of carbonate R s decreases drastically above pH 6, due to the formation of carbonato complexes in solution. Sorption of uranyl ions on SiO 2 .χH 2 O, on TiO 2 .χH 2 O, and on cryst. SiO 2 and Al 2 O 3 is compared. The problems of 'surface complexation' modelling are discussed. (orig.)

  16. A comparative analysis of immunorestoration and recovery with conventional and immunotherapeutic protocols in canine generalized demodicosis: a newer insight of immunotherapeutic efficacy of T11TS.

    Science.gov (United States)

    Sarkar, P; Mukherjee, J; Ghosh, A; Bhattacharjee, M; Mahato, S; Chakraborty, A; Mondal, M; Banerjee, C; Chaudhuri, Swapna

    2004-01-01

    Demodex canis is a natural inhabiting mite of canine skin. Immunological disorder or genetic disorder induces the Demodex population to proliferate vigorously resulting in generalized demodicosis with consequent chronic immunosuppression. Signs of generalized demodicosis include alopecia, crysting, erythema, secondary pyoderma etc. Amitraz, an acaricide, is used conventionally for the treatment of generalized demodicosis. In many instances, the disease relapses due to the residual immunosuppression. The need of an immunorestorative therapy has been urged in generalized demodicosis. Two immunorestorative drugs, namely, Immuplus, a herbal drug, and T11TS, a sheep erythrocyte surface glycoprotein, has been used in two separate groups of dogs having generalized demodicosis and receiving Amitraz treatment. It was observed that though Amitraz treated group responded to the therapy showing increased E-rosettes and nonspecific cytotoxic efficacy of T-lymphocytes and decrease in phagocytic potential of macrophages, the groups treated with the immunotherapeutics like Immuplus and T11TS, responded better. However, the group treated with T11TS showed best recovery. These results emphasize the need for an immunorestorative therapy in generalized demodicosis and provide data in favor of T11TS as a better immunomodulator in comparison to Immuplus.

  17. Protein Circular Dichroism Data Bank (PCDDB): data bank and website design.

    Science.gov (United States)

    Whitmore, Lee; Janes, Robert W; Wallace, B A

    2006-06-01

    The Protein Circular Dichroism Data Bank (PCDDB) is a new deposition data bank for validated circular dichroism spectra of biomacromolecules. Its aim is to be a resource for the structural biology and bioinformatics communities, providing open access and archiving facilities for circular dichroism and synchrotron radiation circular dichroism spectra. It is named in parallel with the Protein Data Bank (PDB), a long-existing valuable reference data bank for protein crystal and NMR structures. In this article, we discuss the design of the data bank structure and the deposition website located at http://pcddb.cryst.bbk.ac.uk. Our aim is to produce a flexible and comprehensive archive, which enables user-friendly spectral deposition and searching. In the case of a protein whose crystal structure and sequence are known, the PCDDB entry will be linked to the appropriate PDB and sequence data bank files, respectively. It is anticipated that the PCDDB will provide a readily accessible biophysical catalogue of information on folded proteins that may be of value in structural genomics programs, for quality control and archiving in industrial and academic labs, as a resource for programs developing spectroscopic structural analysis methods, and in bioinformatics studies. Copyright 2006 Wiley-Liss, Inc.

  18. Circular dichroism spectral data and metadata in the Protein Circular Dichroism Data Bank (PCDDB): a tutorial guide to accession and deposition.

    Science.gov (United States)

    Janes, Robert W; Miles, A J; Woollett, B; Whitmore, L; Klose, D; Wallace, B A

    2012-09-01

    The Protein Circular Dichroism Data Bank (PCDDB) is a web-based resource containing circular dichroism (CD) and synchrotron radiation circular dichroism spectral and associated metadata located at http://pcddb.cryst.bbk.ac.uk. This resource provides a freely available, user-friendly means of accessing validated CD spectra and their associated experimental details and metadata, thereby enabling broad usage of this material and new developments across the structural biology, chemistry, and bioinformatics communities. The resource also enables researchers utilizing CD as an experimental technique to have a means of storing their data at a secure site from which it is easily retrievable, thereby making their results publicly accessible, a current requirement of many grant-funding agencies world-wide, as well as meeting the data-sharing requirements for journal publications. This tutorial provides extensive information on searching, accessing, and downloading procedures for those who wish to utilize the data available in the data bank, and detailed information on deposition procedures for creating and validating entries, including comprehensive explanations of their contents and formats, for those who wish to include their data in the data bank. Copyright © 2012 Wiley Periodicals, Inc.

  19. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.

    Science.gov (United States)

    van de Streek, Jacco; Neumann, Marcus A

    2010-10-01

    This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 A either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect.

  20. Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal.

    Science.gov (United States)

    Terwilliger, Thomas C; Bunkóczi, Gábor; Hung, Li Wei; Zwart, Peter H; Smith, Janet L; Akey, David L; Adams, Paul D

    2016-03-01

    A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. Here, algorithms and tools for evaluating and optimizing the useful anomalous correlation and the anomalous signal in a SAD experiment are described. A simple theoretical framework [Terwilliger et al. (2016), Acta Cryst. D72, 346-358] is used to develop methods for planning a SAD experiment, scaling SAD data sets and estimating the useful anomalous correlation and anomalous signal in a SAD data set. The phenix.plan_sad_experiment tool uses a database of solved and unsolved SAD data sets and the expected characteristics of a SAD data set to estimate the probability that the anomalous substructure will be found in the SAD experiment and the expected map quality that would be obtained if the substructure were found. The phenix.scale_and_merge tool scales unmerged SAD data from one or more crystals using local scaling and optimizes the anomalous signal by identifying the systematic differences among data sets, and the phenix.anomalous_signal tool estimates the useful anomalous correlation and anomalous signal after collecting SAD data and estimates the probability that the data set can be solved and the likely figure of merit of phasing.

  1. Raster-scanning serial protein crystallography using micro- and nano-focused synchrotron beams

    Energy Technology Data Exchange (ETDEWEB)

    Coquelle, Nicolas [Université Grenoble Alpes, IBS, 38044 Grenoble (France); CNRS, IBS, 38044 Grenoble (France); CEA, IBS, 38044 Grenoble (France); Brewster, Aaron S. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Kapp, Ulrike; Shilova, Anastasya; Weinhausen, Britta [European Synchrotron Radiation Facility, BP 220, 38043 Grenoble (France); Burghammer, Manfred, E-mail: burgham@esrf.fr [European Synchrotron Radiation Facility, BP 220, 38043 Grenoble (France); Ghent University, Ghent B-9000 (Belgium); Colletier, Jacques-Philippe, E-mail: burgham@esrf.fr [Université Grenoble Alpes, IBS, 38044 Grenoble (France); CNRS, IBS, 38044 Grenoble (France); CEA, IBS, 38044 Grenoble (France)

    2015-05-01

    A raster scanning serial protein crystallography approach is presented, that consumes as low ∼200–700 nl of sedimented crystals. New serial data pre-analysis software, NanoPeakCell, is introduced. High-resolution structural information was obtained from lysozyme microcrystals (20 µm in the largest dimension) using raster-scanning serial protein crystallography on micro- and nano-focused beamlines at the ESRF. Data were collected at room temperature (RT) from crystals sandwiched between two silicon nitride wafers, thereby preventing their drying, while limiting background scattering and sample consumption. In order to identify crystal hits, new multi-processing and GUI-driven Python-based pre-analysis software was developed, named NanoPeakCell, that was able to read data from a variety of crystallographic image formats. Further data processing was carried out using CrystFEL, and the resultant structures were refined to 1.7 Å resolution. The data demonstrate the feasibility of RT raster-scanning serial micro- and nano-protein crystallography at synchrotrons and validate it as an alternative approach for the collection of high-resolution structural data from micro-sized crystals. Advantages of the proposed approach are its thriftiness, its handling-free nature, the reduced amount of sample required, the adjustable hit rate, the high indexing rate and the minimization of background scattering.

  2. Cannabidiol revisited

    Directory of Open Access Journals (Sweden)

    Tobias Mayr

    2017-02-01

    Full Text Available The crystal structure of cannabidiol, C21H30O2, {systematic name: 2-[(1R,6R-3-methyl-6-(prop-1-en-2-ylcyclohex-2-enyl]-5-pentylbenzene-1,3-diol}, was determined earlier by Jones et al. [(1977. Acta Cryst. B33, 3211–3214] and Ottersen & Rosenqvist [(1977. Acta Chem. Scand. B31, 749–755]. In both investigations, the absolute configuration is given as R,R, referring to Mechoulam et al. [(1967.J. Am. Chem. Soc. 89, 4552–4554]. In the latter, the absolute configuration was identified by chemical means. Using the advantages of modern single-crystal X-ray diffractometers such as area detectors and high-intensity radiation sources, a high-quality structure determination including the absolute configuration was possible and is shown in this work. Furthermore, the rather uncommon Cu Kβ wavelength radiation was applied for the structure determination, which confirmed the absolute structure to be R,R.

  3. The alignment of smectic A liquid crystals with director tilt on the boundaries

    International Nuclear Information System (INIS)

    Stewart, I W

    2007-01-01

    Equilibrium solutions are presented for smectic A liquid crystals in which the usual director n and unit layer normal a do not necessarily coincide. Previous applications often equate n with a; the model in this paper allows n and a to differ and has been motivated by the recent investigations of Auernhammer et al (2000 Rheol. Acta 39 215-22, 2002 Phys. Rev. E 66 061707), Soddemann et al (2004 Eur. Phys. J. E 13 141-51) and Stewart (2007 Contin. Mech. Thermodyn. 18 343-60). The two experimental geometries studied consist of planar homeotropically aligned smectic layers and 'bookshelf' aligned layers. In both cases a director tilt at the boundaries will be imposed. Solutions to the fully nonlinear bookshelf problem where both the director and the layer normal can vary with an element of decoupling are presented and are particularly relevant to the experimental observations of Elston (1994 Liq. Cryst. 16 151-7); there are two boundary layer effects, as will be discussed, that are related to the biasing of the director towards the smectic A phase and the reorientation of the smectic layers themselves

  4. The alignment of smectic A liquid crystals with director tilt on the boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Stewart, I W [Department of Mathematics, University of Strathclyde, Livingstone Tower, 26 Richmond Street, Glasgow, G1 1XH (United Kingdom)

    2007-05-18

    Equilibrium solutions are presented for smectic A liquid crystals in which the usual director n and unit layer normal a do not necessarily coincide. Previous applications often equate n with a; the model in this paper allows n and a to differ and has been motivated by the recent investigations of Auernhammer et al (2000 Rheol. Acta 39 215-22, 2002 Phys. Rev. E 66 061707), Soddemann et al (2004 Eur. Phys. J. E 13 141-51) and Stewart (2007 Contin. Mech. Thermodyn. 18 343-60). The two experimental geometries studied consist of planar homeotropically aligned smectic layers and 'bookshelf' aligned layers. In both cases a director tilt at the boundaries will be imposed. Solutions to the fully nonlinear bookshelf problem where both the director and the layer normal can vary with an element of decoupling are presented and are particularly relevant to the experimental observations of Elston (1994 Liq. Cryst. 16 151-7); there are two boundary layer effects, as will be discussed, that are related to the biasing of the director towards the smectic A phase and the reorientation of the smectic layers themselves.

  5. A P212121 polymorph of (+-clusianone

    Directory of Open Access Journals (Sweden)

    Teng-Jin Khoo

    2013-12-01

    Full Text Available The title compound, C33H42O4 [systematic name: (1S,5S,7R-3-benzoyl-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enylbicyclo[3.3.1]nona-3-ene-2,9-dione], has a central bicyclo[3.3.1]nonane-2,4,9-trione surrounded by tetraprenylated and benzoyl groups. The compound was recrystallized several times in methanol using both a slow evaporation method and with a crystal-seeding technique. This subsequently produced diffraction-quality crystals which crystallize in the orthorhombic space group P212121, in contrast to a previous report of a structure determination in the Pna21 space group [McCandlish et al. (1976. Acta Cryst. B32, 1793–1801]. The title compound has a melting point of 365–366 K, and a specific rotation [α]20 value of +51.94°. A strong intramolecular O—H...O hydrogen bond is noted. In the crystal, molecules are assembled in the ab plane by weak C—H...O interactions.

  6. Solid-State Characterization and Relative Formation Enthalpies To Evaluate Stability of Cocrystals of an Antidiabetic Drug.

    Science.gov (United States)

    Duggirala, Naga Kiran; Frericks Schmidt, Heather L; Lei, Zhaohui; Zaworotko, Michael J; Krzyzaniak, Joseph F; Arora, Kapildev K

    2018-05-07

    The current study integrates formation enthalpy and traditional slurry experiments to quickly assess the physical stability of cocrystal drug substance candidates for their potential to support drug development. Cocrystals of an antidiabetic drug (GKA) with nicotinamide (NMA), vanillic acid (VLA), and ethyl vanillin (EVL) were prepared and characterized by powder X-ray diffractometry (PXRD), spectroscopic, and thermal techniques. The formation enthalpies of the cocrystals, and their physical mixtures (GKA + coformer) were measured by the differential scanning calorimetry (DSC) method reported by Zhang et al. [ Cryst. Growth Des. 2012 , 12 ( 8 ), 4090 - 4097 ]. The experimentally measured differences in the relative formation enthalpies obtained by integrating the heat flow of each cocrystal against the respective physical mixture were correlated to the physical stability of the cocrystals in the solid state. The relative formation enthalpies of all of the cocrystals studied suggest that the cocrystals are not physically stable at room temperature versus their physical mixtures. To further address relative stability, the cocrystals were slurried in 30% v/v aqueous ethanol, and it was observed that all of the cocrystals revert to GKA within 48 h at room temperature. The slurry experiments are consistent with the relative instability of the cocrystals with respect to their physical mixtures suggested by the DSC results.

  7. Crystal structure of tetrakis[μ2-2-(dimethylaminoethanolato-κ3N,O:O]di-μ3-hydroxido-dithiocyanato-κ2N-dichromium(IIIdilead(II dithiocyanate acetonitrile monosolvate

    Directory of Open Access Journals (Sweden)

    Julia A. Rusanova

    2016-04-01

    Full Text Available The tetranuclear complex cation of the title compound, [Cr2Pb2(NCS2(OH2(C4H10NO4](SCN2·CH3CN, lies on an inversion centre. The main structural feature of the cation is a distorted seco-norcubane Pb2Cr2O6 cage with a central four-membered Cr2O2 ring. The CrIII ion is coordinated in a distorted octahedron, which involves two N atoms of one bidentate ligand and one thiocyanate anion, two μ2-O atoms of 2-(dimethylaminoethanolate ligands and two μ3-O atoms of hydroxide ions. The coordination geometry of the PbII ion is a distorted disphenoid, which involves one N atom, two μ2-O atoms and one μ3-O atom. In addition, weak Pb...S interactions involving the coordinating and non-coordinating thiocyanate anions are observed. In the crystal, the complex cations are linked through the thiocyanate anions via the Pb...S interactions and O—H...N hydrogen bonds into chains along the c axis. The chains are further linked together via S...S contacts. The contribution of the disordered solvent acetonitrile molecule was removed with the SQUEEZE [Spek (2015. Acta Cryst. C71, 9–18] procedure in PLATON. The solvent is included in the reported molecular formula, weight and density.

  8. Nitrosonium complexation by the tetraphosphonate cavitand 5,11,17,23-tetramethyl-6,10:12,16:18,22:24,4-tetrakis(phenylphosphonato-κ2O,Oresorcin(4arene

    Directory of Open Access Journals (Sweden)

    Roberta Pinalli

    2017-12-01

    Full Text Available The crystal structure of a new supramolecular complex between the tetraphosphonate cavitand 5,11,17,23-tetramethyl-6,10:12,16:18,22:24,4-tetrakis(phenylphosphonato-κ2O,O′resorcin(4arene and the nitrosyl cation NO+, as the BF4− salt, is reported. The complex, of general formula [(C56H44P4O12(NO]BF4·CH2Cl2 or NO@Tiiii[H, CH3, C6H5] BF4·CH2Cl2, crystallizes in the space group P-1. The nitrosyl cation is disordered over two equivalent positions, with occupancies of 0.503 (2 and 0.497 (2, and interacts with two adjacent P=O groups at the upper rim of the cavitand through dipole–charge interactions. In the lattice, the cavitands are connected through a series of C—H...π interactions involving the methyl and methylenic H atoms and the aromatic rings of the macrocycle. The structure is further stabilized by the presence of C—H...F interactions between the hydrogen atoms of the cavitands and the F atoms of the tetrafluoridoborate anion. As a result of the disorder, the lattice dichloromethane molecules could not be modelled in terms of atomic sites, and were treated using the PLATON SQUEEZE procedure [Spek (2015. Acta Cryst. C71, 9–18]. The complexation process has also been studied in solution through NMR titrations.

  9. Protein energy landscapes determined by five-dimensional crystallography

    International Nuclear Information System (INIS)

    Schmidt, Marius; Srajer, Vukica; Henning, Robert; Ihee, Hyotcherl; Purwar, Namrta; Tenboer, Jason; Tripathi, Shailesh

    2013-01-01

    Barriers of activation within the photocycle of a photoactive protein were extracted from comprehensive time courses of time resolved crystallographic data collected at multiple temperature settings. Free-energy landscapes decisively determine the progress of enzymatically catalyzed reactions [Cornish-Bowden (2012 ▶), Fundamentals of Enzyme Kinetics, 4th ed.]. Time-resolved macromolecular crystallography unifies transient-state kinetics with structure determination [Moffat (2001 ▶), Chem. Rev.101, 1569–1581; Schmidt et al. (2005 ▶), Methods Mol. Biol.305, 115–154; Schmidt (2008 ▶), Ultrashort Laser Pulses in Medicine and Biology] because both can be determined from the same set of X-ray data. Here, it is demonstrated how barriers of activation can be determined solely from five-dimensional crystallography, where in addition to space and time, temperature is a variable as well [Schmidt et al. (2010 ▶), Acta Cryst. A66, 198–206]. Directly linking molecular structures with barriers of activation between them allows insight into the structural nature of the barrier to be gained. Comprehensive time series of crystallographic data at 14 different temperature settings were analyzed and the entropy and enthalpy contributions to the barriers of activation were determined. One hundred years after the discovery of X-ray scattering, these results advance X-ray structure determination to a new frontier: the determination of energy landscapes

  10. Ericksen number and Deborah number cascade predictions of a model for liquid crystalline polymers for simple shear flow

    Science.gov (United States)

    Klein, D. Harley; Leal, L. Gary; García-Cervera, Carlos J.; Ceniceros, Hector D.

    2007-02-01

    We consider the behavior of the Doi-Marrucci-Greco (DMG) model for nematic liquid crystalline polymers in planar shear flow. We found the DMG model to exhibit dynamics in both qualitative and quantitative agreement with experimental observations reported by Larson and Mead [Liq. Cryst. 15, 151 (1993)] for the Ericksen number and Deborah number cascades. For increasing shear rates within the Ericksen number cascade, the DMG model displays three distinct regimes: stable simple shear, stable roll cells, and irregular structure accompanied by disclination formation. In accordance with experimental observations, the model predicts both ±1 and ±1/2 disclinations. Although ±1 defects form via the ridge-splitting mechanism first identified by Feng, Tao, and Leal [J. Fluid Mech. 449, 179 (2001)], a new mechanism is identified for the formation of ±1/2 defects. Within the Deborah number cascade, with increasing Deborah number, the DMG model exhibits a streamwise banded texture, in the absence of disclinations and roll cells, followed by a monodomain wherein the mean orientation lies within the shear plane throughout the domain.

  11. Structural study and thermodynamic characterization of inhibitor binding to lumazine synthase from Bacillus anthracis

    Energy Technology Data Exchange (ETDEWEB)

    Morgunova, Ekaterina [Karolinska Institutet NOVUM, Center of Structural Biochemistry, Hälsovägen 7-9, 141 57 Huddinge (Sweden); Illarionov, Boris; Saller, Sabine [Institut für Lebensmittelchemie, Universität Hamburg, Grindelallee 117, 20146 Hamburg (Germany); Popov, Aleksander [European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble CEDEX 09 (France); Sambaiah, Thota [Department of Medicinal Chemistry and Molecular Pharmacology, Purdue University (United States); Bacher, Adelbert [Chemistry Department, Technical University of Munich, 85747 Garching (Germany); Cushman, Mark [Department of Medicinal Chemistry and Molecular Pharmacology, Purdue University (United States); Fischer, Markus [Institut für Lebensmittelchemie, Universität Hamburg, Grindelallee 117, 20146 Hamburg (Germany); Ladenstein, Rudolf, E-mail: rudolf.ladenstein@ki.se [Karolinska Institutet NOVUM, Center of Structural Biochemistry, Hälsovägen 7-9, 141 57 Huddinge (Sweden)

    2010-09-01

    Crystallographic studies of lumazine synthase, the penultimate enzyme of the riboflavin-biosynthetic pathway in B. anthracis, provide a structural framework for the design of antibiotic inhibitors, together with calorimetric and kinetic investigations of inhibitor binding. The crystal structure of lumazine synthase from Bacillus anthracis was solved by molecular replacement and refined to R{sub cryst} = 23.7% (R{sub free} = 28.4%) at a resolution of 3.5 Å. The structure reveals the icosahedral symmetry of the enzyme and specific features of the active site that are unique in comparison with previously determined orthologues. The application of isothermal titration calorimetry in combination with enzyme kinetics showed that three designed pyrimidine derivatives bind to lumazine synthase with micromolar dissociation constants and competitively inhibit the catalytic reaction. Structure-based modelling suggested the binding modes of the inhibitors in the active site and allowed an estimation of the possible contacts formed upon binding. The results provide a structural framework for the design of antibiotics active against B. anthracis.

  12. Density scaling of the transport properties of molecular and ionic liquids.

    Science.gov (United States)

    López, Enriqueta R; Pensado, Alfonso S; Comuñas, María J P; Pádua, Agílio A H; Fernández, Josefa; Harris, Kenneth R

    2011-04-14

    Casalini and Roland [Phys. Rev. E 69, 062501 (2004); J. Non-Cryst. Solids 353, 3936 (2007)] and other authors have found that both the dielectric relaxation times and the viscosity, η, of liquids can be expressed solely as functions of the group (TV (γ)), where T is the temperature, V is the molar volume, and γ a state-independent scaling exponent. Here we report scaling exponents γ, for the viscosities of 46 compounds, including 11 ionic liquids. A generalization of this thermodynamic scaling to other transport properties, namely, the self-diffusion coefficients for ionic and molecular liquids and the electrical conductivity for ionic liquids is examined. Scaling exponents, γ, for the electrical conductivities of six ionic liquids for which viscosity data are available, are found to be quite close to those obtained from viscosities. Using the scaling exponents obtained from viscosities it was possible to correlate molar conductivity over broad ranges of temperature and pressure. However, application of the same procedures to the self-diffusion coefficients, D, of six ionic and 13 molecular liquids leads to superpositioning of poorer quality, as the scaling yields different exponents from those obtained with viscosities and, in the case of the ionic liquids, slightly different values for the anion and the cation. This situation can be improved by using the ratio (D∕T), consistent with the Stokes-Einstein relation, yielding γ values closer to those of viscosity.

  13. 1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-b;2′,3′-h]carbazole with an unknown solvent

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    Norma Wrobel

    2017-03-01

    Full Text Available The title compound, 2C36H39N3O4·H2O, is a linear π-conjugated ladder oligomer with an alkyl chain on the central nitrogen atom. This diindolocarbazole, prepared via a twofold Cadogan reaction, adopts a sligthly convex shape, anti to the disordered octyl group. The unit cell contains nine molecules of the title compound and half a water molecule per main molecule. The water molecule forms hydrogen bridges, connecting the carbazole-NH and methoxy groups of different molecules. The crystal contains solvent molecules which are located in a channel parallel to the c axis. It was not possible to determine the position and nature of the solvent (a mixure of choroform, n-pentane and DMSO. The SQUEEZE [Spek (2015. Acta Cryst. C71, 9–18] option of PLATON was used to model the missing electron density. The given chemical formula and other crystal data do not take into account these solvent molecules.

  14. An unexpected oxidation: NaK5Cl2(S2O62 revisited

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    William T. A. Harrison

    2017-02-01

    Full Text Available The title compound, NaK5Cl2(S2O62 [systematic name: sodium pentapotassium dichloride bis(dithionate], arose as an unexpected product from an organic synthesis that used dithionite (S2O42− ions as a reducing agent to destroy excess permanganate ions. Compared to the previous study [Stanley (1953. Acta Cryst. 6, 187–196], the present tetragonal structure exhibits a root 2a × root 2a × c super-cell due to subtle changes in the orientations of the dithionate anions. The structure can be visualized as a three-dimensional framework of [001] columns of alternating trans-NaO4Cl2 and KO4Cl2 octahedra cross-linked by the dithionate ions with the interstices occupied by KO6Cl2 polyhedra to generate a densely packed three-dimensional framework. The asymmetric unit comprises two sodium ions (site symmetries 4 and -4, four potassium ions (site symmetries = -4, 4, 1 and 1, three chloride ions (site symmetries = 4, 4 and 2 and two half-dithionate ions (all atoms on general positions. Both dithionate ions are completed by crystallographic inversion symmetry. The crystal chosen for data collection was found to be rotationally twinned by 180° about the [100] axis in reciprocal space with a 0.6298 (13:0.3702 (13 domain ratio.

  15. Tetrakis(μ2-2,2-dimethylpropanoato-κ2O,O′bis[(pyridine-κNcopper(II]: a monoclinic polymorph

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    Lailatun Nazirah Ozair

    2010-05-01

    Full Text Available The structure of the dinuclear title complex, [Cu2(C5H9O24(C5H5N2], represents a monoclinic polymorph of the previously reported triclinic form [Blewett et al. (2006. Acta Cryst. E62, m420–m422]. Each carboxylate group is bidentate bridging and the distorted octahedral geometry about each CuII atom is completed by a pyridine N atom and the other Cu atom [Cu...Cu = 2.6139 (7 Å]. In the crystal, molecules are connected into supramolecular chains via π–π interactions formed by the pyridine rings [centroid–centroid distance = 3.552 (3 Å] and these are connected into a two-dimensional array in the ac plane by C—H...π contacts. One of the tert-butyl groups is disordered over two orientations in a 0.734 (6:0.266 (6 ratio.

  16. A second orthorhombic polymorph of (Z-3-(9-anthryl-1-(2-thienylprop-2-en-1-oneThis paper is dedicated to His Majesty King Bhumibol Adulyadej of Thailand (King Rama IX for his sustainable development of the country.

    Directory of Open Access Journals (Sweden)

    Suchada Chantrapromma

    2010-02-01

    Full Text Available The title heteroaryl chalcone, C21H14OS, is a second orthorhombic polymorph which crystallizes in the space group P212121. The structure was previously reported [Fun et al. (2009. Acta Cryst. E65, o2168-o2169] in the space group Pna21. The bond distances and angles are similar in both structures. In contrast, the overall crystal packing is different from that in the first orthorhombic Pna21 polymorph in which molecules were stacked into columns along the b axis and the thiophene units of two adjacent columns were stacked in a head to tail fashion. In the present polymorph, molecules are found to dimerize through a weak S...S interaction [3.6513 (7 Å] and these dimers are arranged into sheets parallel to the bc plane. There are no classical hydrogen bonds in the packing which features short C...O [3.2832 (2–3.6251 (9 Å], C...S [3.4879 (17–3.6251 (19 Å] and S...O [2.9948 (16 Å] contacts, together with C—H...π interactions. Similar contacts were found in the other polymorph.

  17. Nitrogen bonding in aluminum oxynitride films

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Paul W., E-mail: pwang@bradley.edu [Department of Physics, Bradley University, 1501 W. Bradley Ave., Peoria, IL 61625 (United States); Hsu, Jin-Cherng [Department of Physics, Fu Jen Catholic University, Hsinchuang, Taipei Hsien 24205, Taiwan (China); Lin, Yung-Hsin; Chen, Huang-Lu [Graduate Institute of Applied Science and Engineering, Fu Jen Catholic University, Hsinchuang, Taipei Hsien 24205, Taiwan (China)

    2010-04-15

    Assignment of oxidation states of N{sub 1s} in XPS spectra of aluminum oxynitride by curve fitting is difficult. The XPS curve fitting was previously discussed in the paper published in J. Non-Cryst. Solids, 224 (1998) 31, in which O{sub 1s} photoelectrons from GeO{sub 2} glass were used to illustrate how to fit the XPS spectra. Three different ways were pointed out to eliminate the ambiguity caused by curve fitting such as comparing the data to data from standard samples, investigating the continuous surface modifications caused by slowly sputtering the surface, and monitoring the continuous surface modifications due to gradual increases in surface species under heating, cooling, or irradiation. Our recent work in aluminum oxynitride films provides another example of how to fit the XPS spectra of N{sub 1s} by three different oxidation states of N{sup +}, N{sup 2+}, and N{sup 3+}, by comparison of the measured data to data from previously published results, and by the gradual changes of spectra as functions of the oxygen contents in the films. Three oxidation states in different nitrogen bonding in the aluminum oxynitride, AlO{sub 2}N, Al{sub 2}O{sub 5}N{sub 2}, and AlO{sub 3}N, were clearly deduced.

  18. 4′,5-Dihy­droxy-7-meth­oxy­flavanone dihydrate

    Science.gov (United States)

    Brito, Iván; Bórquez, Jorge; Simirgiotis, Mario; Cárdenas, Alejandro; López-Rodríguez, Matías

    2012-01-01

    The title compound, C16H14O5·2H2O [systematic name: 5-hy­droxy-2-(4-hy­droxy­phen­yl)-7-meth­oxy­chroman-4-one dihydrate], is a natural phytoalexin flavone isolated from the native chilean species Heliotropium taltalense and crystallizes with an organic mol­ecule and two water mol­ecules in the asymmetric unit. The 5-hy­droxy group forms a strong intra­molecular hydrogen bond with the carbonyl group, resulting in a six-membered ring. In the crystal, the components are linked by O—H⋯O hydrogen bonds, forming a three-dimensional network. The 4-hy­droxy­phenyl benzene ring is bonded equatorially to the pyrone ring, which adopts a slightly distorted sofa conformation. The title compound is the hydrated form of a previously reported structure [Shoja (1990 ▶). Acta Cryst. C46, 1969–1971]. There are only slight variations in the mol­ecular geometry between the two compounds. PMID:22259537

  19. Etude structurale et vibrationnelle d'un nouveau composé complexe de cobalt: [Co(imidazole)4Cl]Cl.

    Science.gov (United States)

    Derbel, Amira; Mhiri, Tahar; Graia, Mohsen

    2015-10-01

    In the title complex, chlorido-tetra-kis-(1H-imidazole-κN (3))cobalt(II) chloride, [CoCl(C3H4N2)4]Cl, the Co(II) cation has a distorted square-pyramidal coordination environment. It is coordinated by four N atoms of four imidazole (Im) groups in the basal plane, and by a Cl atom in the apical position. It is isostructural with [Cu(Im)4Cl]Cl [Morzyk-Ociepa et al. (2012 ▸). J. Mol. Struct. 1028, 49-56] and [Cu(Im)4Br]Br [Hossaini Sadr et al. (2004 ▸). Acta Cryst. E60, m1324-m1326]. In the crystal, the [CoCl(C3H4N2)4](+) cations and Cl(-) anions are linked via N-H⋯Cl hydrogen bonds, forming layers parallel to (010). These layers are linked via C-H⋯Cl hydrogen bonds and C-H⋯π and π-π [inter-centroid distance = 3.794 (2) Å] inter-actions, forming a three-dimensional framework. The IR spectrum shows vibrational bands typical for imidazol groups. The monoclinic unit cell of the title compound emulates an ortho-rhom-bic cell as its β angle is close to 90°. The crystal is twinned, with the refined ratio of twin components being 0.569 (1):0.431 (1).

  20. Continuous wave and time resolved spectroscopy of InAsN/GaAsN based quantum dots

    International Nuclear Information System (INIS)

    Taliercio, T.; Valvin, P.; Intartaglia, R.; Guillet, T.; Lefebvre, P.; Bretagnon, T.; Gil, B.; Sallet, V.; Harmand, J.C.

    2005-01-01

    We present a study of the optical properties of quantum dots based on a new family of semiconductors: III-V dilute nitrides such as (In,Ga)(N,As). Continuous wave and time resolved photoluminescence (PL) experiments allowed us to evaluate the impact of N incorporation during the growth of InAs/GaAs quantum dots. Previous work [V. Sallet et al., to be submitted to J. Cryst. Growth (2005); O. Schumann et al., J. Appl. Phys. 96, 2832 (2004)] showed that increasing the flux of N atoms into the growth chamber modifies drastically the size of the dots which leads to a bimodal growth. Two populations of dots with different sizes appear. The quantum dot PL line broadens and a second PL line appears at higher energy. Time resolved PL allows us to identify the nature of this second PL line: second population of quantum dots. A second decay time is observed which we interpret as being the consequence of the perturbation of the electronic states of the quantum dots. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. Redetermination of 1-carboxycyclohexan-1-aminium chloride

    Directory of Open Access Journals (Sweden)

    Teresa González

    2009-02-01

    Full Text Available The crystal structure of the title compound, C7H14NO2+·Cl−, was reported previously [Chacko, Srinivasan & Zand (1975. J. Cryst. Mol. Struct. 5, 353–357] from Weissenberg photographic data with R = 0.113. It has now been redetermined, providing a significant increase in the precision of the derived geometric parameters, viz. mean σ(C—C = 0.003 Å in the present work compared with 0.021 Å for the previous work. The complete cation is generated by crystallographic mirrror symmetry, with three C atoms, two O atoms and the N atom lying on the reflecting plane; the chloride anion also has m site symmetry. The crystal structure is established by a two-dimensional network of O—H...Cl and N—H...Cl hydrogen bonds, generating C12(4 and C12(7 chains, and R24(8 and R24(14 rings.

  2. Structure of the Unbound Form of HIV-1 Subtype A Protease: Comparison with Unbound Forms of Proteases from other HIV Subtypes

    Energy Technology Data Exchange (ETDEWEB)

    Robbins, Arthur H.; Coman, Roxana M.; Bracho-Sanchez, Edith; Fernandez, Marty A.; Gilliland, C.Taylor; Li, Mi; Agbandje-McKenna, Mavis; Wlodawer, Alexander; Dunn, Ben M.; McKenna, Robert (NCI); (Florida)

    2010-03-12

    The crystal structure of the unbound form of HIV-1 subtype A protease (PR) has been determined to 1.7 {angstrom} resolution and refined as a homodimer in the hexagonal space group P6{sub 1} to an R{sub cryst} of 20.5%. The structure is similar in overall shape and fold to the previously determined subtype B, C and F PRs. The major differences lie in the conformation of the flap region. The flaps in the crystal structures of the unbound subtype B and C PRs, which were crystallized in tetragonal space groups, are either semi-open or wide open. In the present structure of subtype A PR the flaps are found in the closed position, a conformation that would be more anticipated in the structure of HIV protease complexed with an inhibitor. The amino-acid differences between the subtypes and their respective crystal space groups are discussed in terms of the differences in the flap conformations.

  3. Powder diffraction from a continuous microjet of submicrometer protein crystals.

    Science.gov (United States)

    Shapiro, D A; Chapman, H N; Deponte, D; Doak, R B; Fromme, P; Hembree, G; Hunter, M; Marchesini, S; Schmidt, K; Spence, J; Starodub, D; Weierstall, U

    2008-11-01

    Atomic-resolution structures from small proteins have recently been determined from high-quality powder diffraction patterns using a combination of stereochemical restraints and Rietveld refinement [Von Dreele (2007), J. Appl. Cryst. 40, 133-143; Margiolaki et al. (2007), J. Am. Chem. Soc. 129, 11865-11871]. While powder diffraction data have been obtained from batch samples of small crystal-suspensions, which are exposed to X-rays for long periods of time and undergo significant radiation damage, the proof-of-concept that protein powder diffraction data from nanocrystals of a membrane protein can be obtained using a continuous microjet is shown. This flow-focusing aerojet has been developed to deliver a solution of hydrated protein nanocrystals to an X-ray beam for diffraction analysis. This method requires neither the crushing of larger polycrystalline samples nor any techniques to avoid radiation damage such as cryocooling. Apparatus to record protein powder diffraction in this manner has been commissioned, and in this paper the first powder diffraction patterns from a membrane protein, photosystem I, with crystallite sizes of less than 500 nm are presented. These preliminary patterns show the lowest-order reflections, which agree quantitatively with theoretical calculations of the powder profile. The results also serve to test our aerojet injector system, with future application to femtosecond diffraction in free-electron X-ray laser schemes, and for serial crystallography using a single-file beam of aligned hydrated molecules.

  4. Theoretical study of the properties of X-ray diffraction moiré fringes. I

    International Nuclear Information System (INIS)

    Yoshimura, Jun-ichi

    2015-01-01

    A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory, where the effect of the Pendellösung intensity oscillation on the moiré pattern is explained in detail. A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory. Firstly, prior to discussing the main subject of the paper, a previous article [Yoshimura (1997 ▸). Acta Cryst. A53, 810–812] on the two-dimensionality of diffraction moiré patterns is restated on a thorough calculation of the moiré interference phase. Then, the properties of moiré fringes derived from the above theory are explained for the case of a plane-wave diffraction image, where the significant effect of Pendellösung intensity oscillation on the moiré pattern when the crystal is strained is described in detail with theoretically simulated moiré images. Although such plane-wave moiré images are not widely observed in a nearly pure form, knowledge of their properties is essential for the understanding of diffraction moiré fringes in general

  5. The experimental search for new predicted binary-alloy structures

    Science.gov (United States)

    Erb, K. C.; Richey, Lauren; Lang, Candace; Campbell, Branton; Hart, Gus

    2010-10-01

    Predicting new ordered phases in metallic alloys is a productive line of inquiry because configurational ordering in an alloy can dramatically alter their useful material properties. One is able to infer the existence of an ordered phase in an alloy using first-principles calculated formation enthalpies.ootnotetextG. L. W. Hart, ``Where are Nature's missing structures?,'' Nature Materials 6 941-945 2007 Using this approach, we have been able to identify stable (i.e. lowest energy) orderings in a variety of binary metallic alloys. Many of these phases have been observed experimentally in the past, though others have not. In pursuit of several of the missing structures, we have characterized potential orderings in PtCd, PtPd and PtMo alloys using synchrotron x-ray powder diffraction and symmetry-analysis tools.ootnotetextB. J. Campbell, H. T. Stokes, D. E. Tanner, and D. M. Hatch, ``ISODISPLACE: a web-based tool for exploring structural distortions,'' J. Appl. Cryst. 39, 607-614 (2006)

  6. 4-Aminobenzoic acid 4-methylpyridine/4-methylpyridinium 4-aminobenzoate 0.58/0.42: a redetermination from the original data

    Directory of Open Access Journals (Sweden)

    Jan Fábry

    2017-10-01

    Full Text Available The title structure, 4-aminobenzoic acid 4-methylpyridine/4-methylpyridinium 4-aminobenzoate 0.58/0.42, 0.58(C6H7N·C7H7NO2·0.42(C6H8N+·C7H6NO2−, has been redetermined from the data published by Kumar et al. (2015. Acta Cryst. E71, o125-o126. The improvement of the present redetermination consists in the introduction of disorder of the methyl group over two positions as well as in the correction of the positional parameters of the hydrogen atoms that are involved in the O—H...N or N—H...O hydrogen bonds. After the correction, the hydroxyl hydrogen atom turned out to be disordered over two positions about the centre of the O...N bond, which is relatively long [2.642 (2 Å], while the H atoms of the primary amine group account more realistically for the hydrogen-bond pattern after the removal of the positional constraints. All the O—H...N or N—H...O hydrogen bonds which are present in the title structure are of moderate strength.

  7. Molecular and crystal structure of gossypol tetramethyl ether with an unknown solvate

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    Muhabbat Honkeldieva

    2015-02-01

    Full Text Available The title compound, C34H38O8 (systematic name: 5,5′-diisopropyl-2,2′,3,3′-tetramethoxy-7,7′-dimethyl-2H,2′H-8,8′-bi[naphtho[1,8-bc]furan]-4,4′-diol, has been obtained from a gossypol solution in a mixture of dimethyl sulfate and methanol. The molecule is situated on a twofold rotation axis, so the asymmetric unit contains one half-molecule. In the molecule, the hydroxy groups are involved in intramolecular O—H...O hydrogen bonds, and the two naphthyl fragments are inclined each to other by 83.8 (1°. In the crystal, weak C—H...O and C—H...π interactions consolidate the packing, which exhibits channels with an approximate diameter of 6 Å extending along the c-axis direction. These channels are filled with highly disordered solvent molecules, so their estimated scattering contribution was subtracted from the observed diffraction data using the SQUEEZE option in PLATON [Spek, A. L. (2015. Acta Cryst. C71, 9–18].

  8. Crystal structure of 2-methylamino-4-(6-methyl-4-oxo-4H-chromen-3-yl-3-nitropyrano[3,2-c]chromen-5(4H-one with an unknown solvate

    Directory of Open Access Journals (Sweden)

    Rajamani Raja

    2015-09-01

    Full Text Available In the title compound, C23H16N2O7, the mean planes of the two chromene units (r.m.s. deviations = 0.031 and 0.064 Å are almost normal to one another with a dihedral angle of 85.59 (6°. The central six-membered pyran ring has a distorted envelope conformation, with the methine C atom at the flap. There is an intramolecular N—H...O hydrogen bond, which generates an S(6 ring motif. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(12 ring motif. The dimers are linked by pairs of C—H...O hydrogen bonds, enclosing R22(6 ring motifs, forming zigzag chains along [001]. The chains are linked by a second pair of C—H...O hydrogen bonds, forming slabs parallel to (110. Within the slabs there are C—H...π interactions present. A region of disordered electron density was treated with the SQUEEZE procedure in PLATON [Spek (2015. Acta Cryst. C71, 9–18] following unsuccessful attempts to model it as plausible solvent molecule(s. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s.

  9. Crystal structure of triaqua(2,6-dimethylpyrazine-κN4bis(thiocyanato-κNmanganese(II 2,5-dimethylpyrazine disolvate

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    Stefan Suckert

    2015-12-01

    Full Text Available In the crystal structure of the title complex, [Mn(NCS2(C6H8N2(H2O3]·2C6H8N2, the MnII cation is coordinated by two terminally N-bonded thiocyanate anions, three water molecules and one 2,6-dimethylpyrazine ligand within a slightly distorted N3O3 octahedral geometry; the entire complex molecule is generated by the application of a twofold rotation axis. The asymmetric unit also contains an uncoordinating 2,5-dimethylpyrazine ligand in a general position. Obviously, the coordination to the 2,6-dimethylpyrazine ligand is preferred because coordination to the 2,5-dimethylpyrazine is hindered due to the bulky methyl group proximate to the N atom. The discrete complexes are linked by water-O—H...N(2,6-dimethylpyzazine/2,5-dimethylpyzazine hydrogen bonding, forming a three-dimensional network. In the crystal, molecules are arranged in a way that cavities are formed in which unspecified, disordered solvent molecules reside. These were modelled employing the SQUEEZE routine in PLATON [Spek (2015. Acta Cryst. C71, 9–18]. The composition of the unit cell does not take into account the presence of the unspecified solvent.

  10. Crystal structure of an unknown tetrahydrofuran solvate of tetrakis(μ3-cyanato-κ3N:N:Ntetrakis[(triphenylphosphane-κPsilver(I

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    Peter Frenzel

    2015-10-01

    Full Text Available In the title compound, [{[(C6H53P]Ag}4{NCO}4], a distorted Ag4N4-heterocubane core is set up by four AgI ions being coordinated by the N atoms of the cyanato anions in a μ3-bridging mode. In addition, a triphenylphosphine ligand is datively bonded to each of the AgI ions. Intramolecular Ag...Ag distances as short as 3.133 (9 Å suggest the presence of argentophilic (d10...d10 interactions. Five moderate-to-weak C—H...O hydrogen-bonding interactions are observed in the crystal structure, spanning a three-dimensional network. A region of electron density was treated with the SQUEEZE procedure in PLATON [Spek (2015. Acta Cryst. C71, 9–18] following unsuccessful attempts to model it as being part of disordered tetrahydrofuran solvent molecules. The given chemical formula and other crystal data do not take into account these solvent molecules.

  11. (RS-Efonidipine acetone hemisolvate

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    Yu-Heng Liu

    2016-09-01

    Full Text Available The asymmetric unit of the title compound, C34H38N3O7P·0.5C3H6O {systematic name: (RS-2-[phenyl(phenylmethylamino]ethyl 5-(5,5-dimethyl-2-oxo-1,3-dioxa-2λ5-phosphacyclohex-2-yl-2,6-dimethyl-4-(3-nitrophenyl-1,4-dihydropyridine-3-carboxylate acetone hemisolvate}, contains one R-efonidipine molecule, one S-efonidipine molecule and half of a solvate acetone molecule. In both efonidipine molecules, the six-membered rings of the dioxaphosphinanyl moieties display a chair conformation and the dihydropyridine rings display a flattened boat conformation. In the crystal, N—H...O, C—H...O hydrogen bonds and weak C—H...π interactions link the molecules into a three-dimensional supramolecular structure. A solvent-accessible void of 199 Å3 is found in the structure; the contribution of the heavily disordered solvate molecule was suppressed by use of the SQUEEZE routine in PLATON [Spek (2015. Acta Cryst. C71, 9–18].

  12. (4′-Phenyl-2,2′:6′,2′′-terpyridine-κ3N,N′,N′′bis(thiocyanato-κNzinc(II unknown solvate

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    An-ran Wang

    2016-11-01

    Full Text Available The title compound, [Zn(NCS2(C21H15N3], crystallizes with three independent complex molecules in the asymmetric unit. In each complex molecule, the ZnII atom is coordinated by three N atoms of a 4′-phenyl-2,2′:6′,2′′-terpyridine ligand, and by the N atoms of two NCS− anions. The ZnII atoms are therefore five-coordinate, ZnN5, with distorted square-pyramidal geometries. In the crystal, the three independent molecules are linked by a series of offset π–π interactions [intercentroid distances vary between 3.680 (5 and 3.791 (5 Å], forming columns along the a-axis direction. The columns are linked via C—H...S interactions, forming a fence-like arrangement parallel to the ab plane. A small region of disordered electron density was corrected for using the SQUEEZE routine in PLATON [Spek (2015. Acta Cryst. C71, 9–18], but the formula mass and unit-cell characteristics were not taken into account during the refinement.

  13. Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate

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    Lili Wang

    2018-01-01

    Full Text Available In the title compound, 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester {systematic name: prop-2-en-1-yl 2,3,4,5-tetrachloro-6-[2,7-dichloro-6-hydroxy-3-oxo-4-(prop-2-en-1-yl-3H-xanthen-9-yl]benzoate}, C26H14Cl6O5, accompanied by unknown solvate molecules, the dihedral angle between the xanthene ring system (r.m.s. deviation = 0.046 Å and the pentasubstituted benzene ring is 71.67 (9°. Both allyl groups are disordered over two sets of sites in statistical ratios. The scattering contributions of the disordered solvent molecules (both Ph2O and CHCl3, as identified by NMR were removed with the PLATON SQUEEZE algorithm [Spek (2015. Acta Cryst. C71, 9–18]. In the crystal, tetrameric supramolecular aggregates linked by O—H...O hydrogen bonds occur; these further interact with neighboring aggregates through C—Cl...π interactions arising from the benzene rings, forming infinite two-dimensional sheets. Each C6Cl4 ring shifts in the direction perpendicular to the two-dimensional sheet, exhibiting a helical chain in which every C6Cl4 ring is utilized as both a donor and an acceptor of Cl...π contacts. Thus, these two-dimensional sheets pack in a helical fashion, constructing a three-dimensional network.

  14. Crystal structure of an unknown solvate of bis(tetra-n-butylammonium [N,N′-(4-trifluoromethyl-1,2-phenylenebis(oxamato-κ4O,N,N′,O′]nickelate(II

    Directory of Open Access Journals (Sweden)

    François Eya'ane Meva

    2015-06-01

    Full Text Available In the title compound, [N(C4H94]2[Ni(C11H3F3N2O6] or [N(n-Bu4]2[Ni(topbo] [n-Bu = n-butyl and topbo = 4-trifluoromethyl-1,2-phenylenebis(oxamate], the Ni2+ cation is coordinated by two deprotonated amido N atoms and two carboxylate O atoms, setting up a slightly distorted square-planar coordination environment. The [Ni(topbo]2− anion lies on a twofold rotation axis. Due to an incompatibility with the point-group symmetry of the complete molecule, orientational disorder of the CF3 group is observed. The tetrahedral ammonium cations and the anion are linked by weak intermolecular C—H...O and C—H...F hydrogen-bonding interactions into a three-dimensional network. A region of electron density was treated with the SQUEEZE procedure in PLATON [Spek (2015. Acta Cryst. C71, 9–18] following unsuccessful attempts to model it as plausible solvent molecule(s. The given chemical formula and other crystal data do not take into account the unknown solvent molecule.

  15. V1.42In1.83Mo15Se19

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    Michel Potel

    2010-10-01

    Full Text Available The structure of the title compound, vanadium indium pentadecamolybdenum nonadecaselenide, V1.42In1.83Mo15Se19, is isotypic with In2.9Mo15Se19 [Grüttner et al. (1979. Acta Cryst. B35, 285–292]. It is characterized by two cluster units Mo6Sei8Sea6 and Mo9Sei11Sea6 (where i represents inner and a apical atoms that are present in a 1:1 ratio. The cluster units are centered at Wyckoff positions 2b and 2c and have point-group symmetry overline{3} and overline{6}, respectively. The clusters are interconnected through additional Mo—Se bonds. In the title compound, the V3+ cations replace the trivalent indium atoms present in In2.9Mo15Se19, and a deficiency is observed on the monovalent indium site. One Mo, one Se and the V atom are situated on mirror planes, and two other Se atoms and the In atom are situated on threefold rotation axes.

  16. Thermodynamic properties of the Pd77.5Cu6Si16.5 undercooled liquid

    International Nuclear Information System (INIS)

    Fiore, Gianluca; Battezzati, Livio

    2009-01-01

    Proper understanding of glass formation implies the knowledge of the thermodynamics of the undercooled melts. Specifically, high values of the excess specific heat of the liquid are expected for good glass-formers. Extending the work of Gillessen and Herlach [F. Gillessen, D.M. Herlach, J. Non-Cryst. Solids 117-118 (1990) 555-558], we re-propose a calculation of the temperature dependence of entropy difference between amorphous-liquid and crystal states. An amorphous Pd 77.5 Cu 6 Si 16.5 alloy has been produced by injection casting in a cylindrical copper mould. DSC measurements in the liquid, amorphous and crystalline states were performed with samples sliced from the cylinder to determine the heat of fusion, of crystallization and the difference in specific heat capacity between amorphous-liquid and crystal phases. These thermodynamic quantities are used to calculate the thermodynamic functions of the liquid-glass with reference to the equilibrium crystal mixture. The data are compared to those of other bulk glass-formers in terms of fragility plots.

  17. Structure of thallium and lead calculated from Shaw local pseudopotential and molecular dynamics

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    Gasser J. G.

    2011-05-01

    Full Text Available Recently, we (Es Sbihi Phil. Mag 2010 have successfully calculated, by molecular dynamics, the static structure factor of liquid bismuth at different temperatures. Our results were in very good agreement with the Waseda experimental data. Our assumption was to consider the true density of states which presents a gap as measured by Indlekofer (J. Non-Cryst. Solids 1989 and calculated by Hafner-Jank (Phys. Rev. B 1990 for liquid bismuth. The number of electrons at the Fermi energy has been calculated with three conduction electrons for bismuth (number of p electrons. With this assumption, the structures were determined with an effective ion-ion potential constructed from the Shaw local Optimised Model Potential (OMP and the Ichimaru-Utsumi dielectric function. In the present paper, we generalize our assumptions to liquid thallium and lead which also present such a gap. Their calculated structures are also very close to the experimental ones. This confirms that the number of conduction electrons on the Fermi sphere is consistent with the number of p electrons as has been even shown for our electronic transport properties of liquid lead (A. Ben Abdellah, Phys. Rev. B 2003.

  18. Role of Steric Hindrance in the Crystal Packing of Z′ = 4 Superstructure of Trimethyltin Hydroxide

    KAUST Repository

    Dey, S.

    2018-01-22

    The roomerature crystal structure of trimethyltin hydroxide, (CH)SnOH, has been described by Anderson et al. [Cryst. Growth Des. 2011, 11, 820-826] as a 2a × 2b × 8c, 32-fold superstructure. We report a a × b × 8c, eight-fold superstructure with orthorhombic P2cn symmetry and Z′ = 4. Structured diffuse scattering observed at the positions of presumed superlattice reflections along a∗ and b∗ might have appeared as Bragg reflections in the experiment by Anderson et al. Alternatively, Anderson et al. and the present work might have studied different polymorphs of (CH)SnOH. Crystalline (CH)SnOH constitutes polymeric chains arranged parallel to c. In the eight-fold superstructure at 220 K, the polymeric chains possess a distorted zigzag arrangement of linked linear O-Sn-O units with bent angle at oxygen of ∼139.2°. This structure is essentially different from the 8-helical arrangement in the published 32-fold superstructure model. The origin of the distorted zigzag structure is explained by steric hindrance between hydrogen atoms of adjacent hydroxy groups and (CH)Sn groups. Frustration in the packing of the chains is determined by steric hindrance between methyl groups of neighboring chains, which prevents the formation of interchain C-H···O hydrogen bonds.

  19. Crystal structure of bis(azido-κNbis[2,5-bis(pyridin-2-yl-1,3,4-thiadiazole-κ2N2,N3]cobalt(II

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    Abdelhakim Laachir

    2015-05-01

    Full Text Available In the mononuclear title complex, [Co(N32(C12H8N4S2], the cobalt(II atom is located on an inversion centre and displays an axially weakly compressed octahedral coordination geometry. The equatorial positions are occupied by the N atoms of two 2,5-bis(pyridin-2-yl-1,3,4-thiadiazole ligands, whereas the axial positions are occupied by N atoms of the azide anions. The thiadiazole and pyridine rings linked to the metal are almost coplanar, with a maximum deviation from the mean plane of 0.0273 (16 Å. The cohesion of the crystal is ensured by weak C—H...N hydrogen bonds and by π–π interactions between pyridine rings [intercentroid distance = 3.6356 (11 Å], forming a layered arrangement parallel to (001. The structure of the title compound is isotypic with that of the analogous nickel(II complex [Laachir et al. (2013. Acta Cryst. E69, m351–m352].

  20. Poly[di-μ2-acetato-κ4O:O′-μ3-thiourea-κ3S:S:S-lead(II]: a redetermination

    Directory of Open Access Journals (Sweden)

    Hafid Zouihri

    2016-12-01

    Full Text Available The structure of the title polymeric lead(II thiourea complex, [Pb(CH3O2{SC(NH22}]n, has been redetermined at significantly higher precision using diffractometer data at 100 K. The previous determination used data obtained from multiple-film integrated Weissenberg photographs [Nardelli et al. (1960. Acta Cryst. 13, 898–904]. The main difference between the two models is in the precision of the bond lengths, angles and cell parameters. In the crystal, the eight-coordinate PbII atom is chelated by two carboxylate groups and bridged by three S atoms from thiourea ligands. The coordination sphere is completed by an O atom from a third carboxylate group, the second O atom of which binds to a neighbouring PbII atom, forming a polymeric chain that runs the a axis. Two of these chains are related by centres of symmetry. Intermolecular hydrogen bonds connect neighbouring chains to one another, generating a three-dimensional network.

  1. WinPSSP : a revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest

    Energy Technology Data Exchange (ETDEWEB)

    Pagola, Silvina; Polymeros, Alekos; Kourkoumelis, Nikolaos

    2017-02-01

    The direct-space methods softwarePowder Structure Solution Program(PSSP) [Pagola & Stephens (2010).J. Appl. Cryst.43, 370–376] has been migrated to the Windows OS and the code has been optimized for fast runs.WinPSSPis a user-friendly graphical user interface that allows the input of preliminary crystal structure information, integrated intensities of the reflections and FWHM, the definition of structural parameters and a simulated annealing schedule, and the visualization of the calculated and experimental diffraction data overlaid for each individual solution. The solutions are reported as filename.cif files, which can be used to analyze packing motifs and chemical bonding, and to input the atomic coordinates into the Rietveld analysis softwareGSAS. WinPSSPperformance in straightforward crystal structure determinations has been evaluated using 18 molecular solids with 6–20 degrees of freedom. The free-distribution program as well as multimedia tutorials can be accessed at http://users.uoi.gr/nkourkou/winpssp/.

  2. Molecular architecture of the nucleoprotein C-terminal domain from the Ebola and Marburg viruses.

    Science.gov (United States)

    Baker, Laura E; Ellena, Jeffrey F; Handing, Katarzyna B; Derewenda, Urszula; Utepbergenov, Darkhan; Engel, Daniel A; Derewenda, Zygmunt S

    2016-01-01

    The Filoviridae family of negative-sense, single-stranded RNA (ssRNA) viruses is comprised of two species of Marburgvirus (MARV and RAVV) and five species of Ebolavirus, i.e. Zaire (EBOV), Reston (RESTV), Sudan (SUDV), Taï Forest (TAFV) and Bundibugyo (BDBV). In each of these viruses the ssRNA encodes seven distinct proteins. One of them, the nucleoprotein (NP), is the most abundant viral protein in the infected cell and within the viral nucleocapsid. It is tightly associated with the viral RNA in the nucleocapsid, and during the lifecycle of the virus is essential for transcription, RNA replication, genome packaging and nucleocapsid assembly prior to membrane encapsulation. The structure of the unique C-terminal globular domain of the NP from EBOV has recently been determined and shown to be structurally unrelated to any other known protein [Dziubańska et al. (2014), Acta Cryst. D70, 2420-2429]. In this paper, a study of the C-terminal domains from the NP from the remaining four species of Ebolavirus, as well as from the MARV strain of Marburgvirus, is reported. As expected, the crystal structures of the BDBV and TAFV proteins show high structural similarity to that from EBOV, while the MARV protein behaves like a molten globule with a core residual structure that is significantly different from that of the EBOV protein.

  3. Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to L-alanine, naphthalene and xylitol.

    Science.gov (United States)

    Hoser, Anna A; Madsen, Anders Ø

    2017-03-01

    In the first paper of this series [Hoser & Madsen (2016). Acta Cryst. A72, 206-214], a new approach was introduced which enables the refinement of frequencies of normal modes obtained from ab initio periodic computations against single-crystal diffraction data. In this contribution, the performance of this approach is tested by refinement against data in the temperature range from 23 to 205 K on the molecular crystals of L-alanine, naphthalene and xylitol. The models, which are lattice-dynamical models derived at the Γ point of the Brillouin zone, are able to describe the atomic vibrations of L-alanine and naphthalene to a level where the residual densities are similar to those obtained from the independent atom model. For the more flexible molecule xylitol, larger deviations are found. Hydrogen ADPs (anisotropic displacement parameters) derived from the models are in similar or better agreement with neutron diffraction results than ADPs obtained by other procedures. The heat capacity calculated after normal mode refinement for naphthalene is in reasonable agreement with the heat capacity obtained from calorimetric measurements (to less than 1 cal mol -1  K -1 below 300 K), with deviations at higher temperatures indicating anharmonicity. Standard uncertainties and correlation of the refined parameters have been derived based on a Monte Carlo procedure. The uncertainties are quite small and probably underestimated.

  4. Difference in the structures of alanine tri- and tetra-peptides with antiparallel β-sheet assessed by X-ray diffraction, solid-state NMR and chemical shift calculations by GIPAW.

    Science.gov (United States)

    Asakura, Tetsuo; Yazawa, Koji; Horiguchi, Kumiko; Suzuki, Furitsu; Nishiyama, Yusuke; Nishimura, Katsuyuki; Kaji, Hironori

    2014-01-01

    Alanine oligomers provide a key structure for silk fibers from spider and wild silkworms.We report on structural analysis of L-alanyl-L-alanyl-L-alanyl-L-alanine (Ala)4 with anti-parallel (AP) β-structures using X-ray and solid-state NMR. All of the Ala residues in the (Ala)4 are in equivalent positions, whereas for alanine trimer (Ala)3 there are two alternative locations in a unit cell as reported previously (Fawcett and Camerman, Acta Cryst., 1975, 31, 658-665). (Ala)4 with AP β-structure is more stable than AP-(Ala)3 due to formation of the stronger hydrogen bonds. The intermolecular structure of (Ala)4 is also different from polyalanine fiber structure, indicating that the interchain arrangement of AP β-structure changes with increasing alanine sequencelength. Furthermore the precise (1)H positions, which are usually inaccesible by X-ray diffraction method, are determined by high resolution (1)H solid state NMR combined with the chemical shift calculations by the gauge-including projector augmented wave method. Copyright © 2013 Wiley Periodicals, Inc.

  5. (4,4′-Dimethoxy-2,2′-bipyridine-κ2N,N′bis[2-(pyridin-2-ylphenyl-κC1]iridium(III hexafluoridophosphate unknown solvate

    Directory of Open Access Journals (Sweden)

    Yano Natsumi

    2016-03-01

    Full Text Available The asymmetric unit of the title complex, [Ir(C11H8N2(C12H12N2O2]PF6, comprises a [Ir(ppy2(diMeO-bpy]+ cation (Hppy = 2-phenylpyridine and diMeO-bpy = 4,4′-dimethoxy-2,2′-bipyridine and a PF6− anion. The IrIII atom is coordinated by two anionic ppy− ligands, each coordinating in a C^N cyclometalated mode, and one neutral diMeO-bpy ligand, leading to a distorted octahedral geometry defined by a cis-C2N4 donor set. Intermolecular C—F...H contacts lead to a three-dimensional architecture that define columns parallel to a. Unknown disordered solvent molecules reside in these columns with the electron density being treated with SQUEEZE [Spek (2015. Acta Cryst. C71, 9–18]. The unit-cell data do not reflect the presence of the unresolved solvent.

  6. Poly[μ-aqua-diaqua(μ2-pyrazine-2,3-dicarboxylatodilithium(I

    Directory of Open Access Journals (Sweden)

    Kutalmis Guven

    2009-12-01

    Full Text Available The asymmetric unit of the title compound, [Li2(C6H2N2O4(H2O3]n, consists of two independent Li+ cations, one pyrazine-2,3-dicarboxylate dianion and three water molecules. One of the Li+ cations has a distorted tetrahedral geometry, coordinated by one of the carboxylate O atoms of the pyrazine-2,3-dicarboxylate ligand and three O atoms from three water molecules, whereas the other Li+ cation has a distorted trigonal-bipyramidal geometry, coordinated by a carboxylate O atom of a symmetry-related pyrazine-2,3-dicarboxylate ligand, two water molecules and a chelating pyrazine-2,3-dicarboxylate ligand (by utilizing both N and O atoms of an adjacent molecule. The synthesis of a hydrated polymeric dinuclear lithium complex formed with two pyrazine-2,3-dicarboxylic acid ligands has been reported previously [Tombul et al. (2008a. Acta Cryst. E64, m491–m492]. By comparision to the complex reported here, the dinuclear complex formed with two pyrazine-2,3-dicarboxylic acid ligands differs in the coordination geometry of both Li atoms. The crystal structure further features O—H...O and O—H...N hydrogen-bonding interactions involving the water molecules and carboxylate O atoms.

  7. p-type doping efficiency in CdTe: Influence of second phase formation

    Science.gov (United States)

    McCoy, Jedidiah J.; Swain, Santosh K.; Sieber, John R.; Diercks, David R.; Gorman, Brian P.; Lynn, Kelvin G.

    2018-04-01

    Cadmium telluride (CdTe) high purity, bulk, crystal ingots doped with phosphorus were grown by the vertical Bridgman melt growth technique to understand and improve dopant solubility and activation. Large net carrier densities have been reproducibly obtained from as-grown ingots, indicating successful incorporation of dopants into the lattice. However, net carrier density values are orders of magnitude lower than the solubility of P in CdTe as reported in literature, 1018/cm3 to 1019/cm3 [J. H. Greenberg, J. Cryst. Growth 161, 1-11 (1996) and R. B. Hall and H. H. Woodbury, J. Appl. Phys. 39(12), 5361-5365 (1968)], despite comparable starting charge dopant densities. Growth conditions, such as melt stoichiometry and post growth cooling, are shown to have significant impacts on dopant solubility. This study demonstrates that a significant portion of the dopant becomes incorporated into second phase defects as compounds of cadmium and phosphorous, such as cadmium phosphide, which inhibits dopant incorporation into the lattice and limits maximum attainable net carrier density in bulk crystals. Here, we present an extensive study on the characteristics of these second phase defects in relation to their composition and formation kinetics while providing a pathway to minimize their formation and enhance solubility.

  8. Evaluation of macromolecular electron-density map quality using the correlation of local r.m.s. density

    International Nuclear Information System (INIS)

    Terwilliger, Thomas C.; Berendzen, Joel

    1999-01-01

    The correlation of local r.m.s. density is shown to be a good measure of the presence of distinct solvent and macromolecule regions in macromolecular electron-density maps. It has recently been shown that the standard deviation of local r.m.s. electron density is a good indicator of the presence of distinct regions of solvent and protein in macromolecular electron-density maps [Terwilliger & Berendzen (1999 ▶). Acta Cryst. D55, 501–505]. Here, it is demonstrated that a complementary measure, the correlation of local r.m.s. density in adjacent regions on the unit cell, is also a good measure of the presence of distinct solvent and protein regions. The correlation of local r.m.s. density is essentially a measure of how contiguous the solvent (and protein) regions are in the electron-density map. This statistic can be calculated in real space or in reciprocal space and has potential uses in evaluation of heavy-atom solutions in the MIR and MAD methods as well as for evaluation of trial phase sets in ab initio phasing procedures

  9. A new crystal modification of diammonium hydrogen phosphate, (NH42(HPO4

    Directory of Open Access Journals (Sweden)

    Bernhard Spingler

    2010-04-01

    Full Text Available The addition of hexafluoridophosphate salts (ammonium, silver, thallium or potassium is usually used to precipitate complex cations from aqueous solutions. It has long been known that PF6− is sensitive towards hydrolysis under acidic conditions [Gebala & Jones (1969. J. Inorg. Nucl. Chem. 31, 771–776; Plakhotnyk et al. (2005. J. Fluorine Chem. 126, 27–31]. During the course of our investigation into coinage metal complexes of diphosphine ligands, we used ammonium hexafluoridophosphate in order to crystallize [Ag(diphosphine2]PF6 complexes. From these solutions we always obtained needle-like crystals which turned out to be the title compound, 2NH4+·HPO42−. It was received as the hydrolysis product of NH4PF6. The crystals are a new modification of diammonium hydrogen phosphate. In contrast to the previously published polymorph [Khan et al. (1972. Acta Cryst. B28, 2065–2069], Z′ of the title compound is 2. In the new modification of the title compound, there are eight molecules of (NH42(HPO4 in the unit cell. The structure consists of PO3OH and NH4 tetrahedra, held together by O—H...O and N—H...O hydrogen bonds.

  10. High-resolution mapping of two-dimensional lattice distortions in ion-implanted crystals from X-ray diffractometry data

    International Nuclear Information System (INIS)

    Nikulin, A.Y.; Gureyev, T.E.; Stevenson, A.W.; Wilkins, S.W.; Hashizume, H.; Cookson, D.

    1996-01-01

    The triple-crystal synchrotron X-ray diffractometry data described in Nikulin, Stevenson, Hashizume, Wilkins, Foran, Cookson and Garrett (J. Appl. Cryst. 28, 57-60 (1995)) has been analyzed to map out two-dimensional (2D) lattice distortions in silicon (111) crystals implanted with B + ions of 100 keV energy through a periodic SiO 2 strip pattern. The lateral periodic structure produced a series of satellite reflections associated with the 111 Bragg peak. The 2D reconstruction incorporates the use of the Petrashen-Chukhovskii method, which retrieves the phases of the Bragg waves for these satellite reflections, together with that for the fundamental. The finite Fourier series is then synthesized with the relative phases determined. Localized distortions perpendicular to the surface arising from deposited B + ions in near-surface layers of the crystal are clearly displayed with spatial resolutions of 0.016 and 0.265 μm in the depth and lateral directions respectively. For a sample with the oxide layer removed from the surface, two equally plausible strain maps have been obtained by assigning relative phases to eleven satellites using a sequential trial method and a minimum-energy method. Failed map reconstructions for the oxide-covered sample are discussed in terms of the non-unique solutions of the Petrashen-Chukhovskii phase-recovery algorithm and the ambiguous phases determined for the satellites. 16 refs., 8 figs

  11. Large and high-quality single-crystal growth of cuprate superconductor Bi-2223 using the traveling-solvent floating-zone (TSFZ) method

    Science.gov (United States)

    Adachi, Shintaro; Usui, Tomohiro; Kosugi, Kenta; Sasaki, Nae; Sato, Kentaro; Fujita, Masaki; Yamada, Kazuyoshi; Fujii, Takenori; Watanabe, Takao

    In high superconducting transition temperature (high-Tc) cuprates, it is empirically known that Tc increases on increasing the number of CuO2 planes in a unit cell n from 1 to 3. Bi-family cuprates are ideal for investigating the microscopic mechanism involved. However, it is difficult to grow tri-layered Bi-2223, probably owing to its narrow crystallization field. Here, we report improved crystal growth of this compound using the TSFZ method under conditions slightly different from those in an earlier report [J. Cryst. Growth 223, 175 (2001)]. A Bi-rich feed-rod composition of Bi2.2Sr1.9Ca2Cu3Oy and a slightly oxygen-reduced atmosphere (mixed gas flow of O2 (10%) and Ar (90%)) were adopted for the crystal growth. In addition, to increase the supersaturation of the melts, we applied a large temperature gradient along the solid-liquid interface by shielding a high-angle light beam using Al foil around the quartz tube. In this way, we succeeded in preparing large (2 × 2 × 0 . 05 mm3) and high-quality (almost 100% pure) Bi-2223 single crystals. Hirosaki University Grant for Exploratory Research by Young Scientists and Newly-appointed Scientists.

  12. Rapid automated superposition of shapes and macromolecular models using spherical harmonics.

    Science.gov (United States)

    Konarev, Petr V; Petoukhov, Maxim V; Svergun, Dmitri I

    2016-06-01

    A rapid algorithm to superimpose macromolecular models in Fourier space is proposed and implemented ( SUPALM ). The method uses a normalized integrated cross-term of the scattering amplitudes as a proximity measure between two three-dimensional objects. The reciprocal-space algorithm allows for direct matching of heterogeneous objects including high- and low-resolution models represented by atomic coordinates, beads or dummy residue chains as well as electron microscopy density maps and inhomogeneous multi-phase models ( e.g. of protein-nucleic acid complexes). Using spherical harmonics for the computation of the amplitudes, the method is up to an order of magnitude faster than the real-space algorithm implemented in SUPCOMB by Kozin & Svergun [ J. Appl. Cryst. (2001 ▸), 34 , 33-41]. The utility of the new method is demonstrated in a number of test cases and compared with the results of SUPCOMB . The spherical harmonics algorithm is best suited for low-resolution shape models, e.g . those provided by solution scattering experiments, but also facilitates a rapid cross-validation against structural models obtained by other methods.

  13. On the application of the expected log-likelihood gain to decision making in molecular replacement.

    Science.gov (United States)

    Oeffner, Robert D; Afonine, Pavel V; Millán, Claudia; Sammito, Massimo; Usón, Isabel; Read, Randy J; McCoy, Airlie J

    2018-04-01

    Molecular-replacement phasing of macromolecular crystal structures is often fast, but if a molecular-replacement solution is not immediately obtained the crystallographer must judge whether to pursue molecular replacement or to attempt experimental phasing as the quickest path to structure solution. The introduction of the expected log-likelihood gain [eLLG; McCoy et al. (2017), Proc. Natl Acad. Sci. USA, 114, 3637-3641] has given the crystallographer a powerful new tool to aid in making this decision. The eLLG is the log-likelihood gain on intensity [LLGI; Read & McCoy (2016), Acta Cryst. D72, 375-387] expected from a correctly placed model. It is calculated as a sum over the reflections of a function dependent on the fraction of the scattering for which the model accounts, the estimated model coordinate error and the measurement errors in the data. It is shown how the eLLG may be used to answer the question `can I solve my structure by molecular replacement?'. However, this is only the most obvious of the applications of the eLLG. It is also discussed how the eLLG may be used to determine the search order and minimal data requirements for obtaining a molecular-replacement solution using a given model, and for decision making in fragment-based molecular replacement, single-atom molecular replacement and likelihood-guided model pruning.

  14. 4-(3-Chlorophenyl-1-(3-chloropropylpiperazin-1-ium chloride redetermined at 100 K

    Directory of Open Access Journals (Sweden)

    Muzzaffar Ahmad Bhat

    2016-02-01

    Full Text Available The crystal structure of the title salt, C13H19Cl2N2+·Cl−, has been reported previously [Homrighausen & Krause Bauer (2002. Acta Cryst. E58, o1395–o1396] based on room-temperature data, where it was found to contain a disordered chloropropyl group. We now present the structure at 100 K in which the chloropropyl group is ordered. The piperazine ring adopts a chair conformation with the exocyclic N—C bonds in equatorial orientations. The dihedral angle between the piperazine ring (all atoms and the benzene ring is 28.47 (5°. The chloropropyl group has an extended conformation [N—C—C—C = −177.25 (8 ° and C—C—C—Cl = 174.23 (7°]. In the crystal, charge-assisted N—H...Cl hydrogen bonds link the cation and anion into ion pairs. Numerous weak C—H...Cl interactions link the ion pairs into a three-dimensional network. Short Cl...Cl contacts [3.2419 (4 Å] are also observed.

  15. Crystal structure of a new monoclinic polymorph of N-(4-methylphenyl-3-nitropyridin-2-amine

    Directory of Open Access Journals (Sweden)

    Aina Mardia Akhmad Aznan

    2014-08-01

    Full Text Available The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, with Z′ = 4 of the previously reported monoclinic (P21/c, with Z′ = 2 form [Akhmad Aznan et al. (2010. Acta Cryst. E66, o2400]. Four independent molecules comprise the asymmetric unit, which have the common features of a syn disposition of the pyridine N atom and the toluene ring, and an intramolecular amine–nitro N—H...O hydrogen bond. The differences between molecules relate to the dihedral angles between the rings which range from 2.92 (19 to 26.24 (19°. The geometry-optimized structure [B3LYP level of theory and 6–311 g+(d,p basis set] has the same features except that the entire molecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C—H...O, C—H...π, nitro-N—O...π and π–π interactions [inter-centroid distances = 3.649 (2–3.916 (2 Å].

  16. Crystal structure of a new monoclinic polymorph of N-(4-methyl-phen-yl)-3-nitro-pyridin-2-amine.

    Science.gov (United States)

    Aznan, Aina Mardia Akhmad; Abdullah, Zanariah; Lee, Vannajan Sanghiran; Tiekink, Edward R T

    2014-08-01

    The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, with Z' = 4) of the previously reported monoclinic (P21/c, with Z' = 2) form [Akhmad Aznan et al. (2010 ▶). Acta Cryst. E66, o2400]. Four independent mol-ecules comprise the asymmetric unit, which have the common features of a syn disposition of the pyridine N atom and the toluene ring, and an intra-molecular amine-nitro N-H⋯O hydrogen bond. The differences between mol-ecules relate to the dihedral angles between the rings which range from 2.92 (19) to 26.24 (19)°. The geometry-optimized structure [B3LYP level of theory and 6-311 g+(d,p) basis set] has the same features except that the entire mol-ecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C-H⋯O, C-H⋯π, nitro-N-O⋯π and π-π inter-actions [inter-centroid distances = 3.649 (2)-3.916 (2) Å].

  17. Brillouin-zone database on the Bilbao Crystallographic Server.

    Science.gov (United States)

    Aroyo, Mois I; Orobengoa, Danel; de la Flor, Gemma; Tasci, Emre S; Perez-Mato, J Manuel; Wondratschek, Hans

    2014-03-01

    The Brillouin-zone database of the Bilbao Crystallographic Server (http://www.cryst.ehu.es) offers k-vector tables and figures which form the background of a classification of the irreducible representations of all 230 space groups. The symmetry properties of the wavevectors are described by the so-called reciprocal-space groups and this classification scheme is compared with the classification of Cracknell et al. [Kronecker Product Tables, Vol. 1, General Introduction and Tables of Irreducible Representations of Space Groups (1979). New York: IFI/Plenum]. The compilation provides a solution to the problems of uniqueness and completeness of space-group representations by specifying the independent parameter ranges of general and special k vectors. Guides to the k-vector tables and figures explain the content and arrangement of the data. Recent improvements and modifications of the Brillouin-zone database, including new tables and figures for the trigonal, hexagonal and monoclinic space groups, are discussed in detail and illustrated by several examples.

  18. On the correlation between hydrogen bonding and melting points in the inositols

    Directory of Open Access Journals (Sweden)

    Sándor L. Bekö

    2014-01-01

    Full Text Available Inositol, 1,2,3,4,5,6-hexahydroxycyclohexane, exists in nine stereoisomers with different crystal structures and melting points. In a previous paper on the relationship between the melting points of the inositols and the hydrogen-bonding patterns in their crystal structures [Simperler et al. (2006. CrystEngComm 8, 589], it was noted that although all inositol crystal structures known at that time contained 12 hydrogen bonds per molecule, their melting points span a large range of about 170 °C. Our preliminary investigations suggested that the highest melting point must be corrected for the effect of molecular symmetry, and that the three lowest melting points may need to be revised. This prompted a full investigation, with additional experiments on six of the nine inositols. Thirteen new phases were discovered; for all of these their crystal structures were examined. The crystal structures of eight ordered phases could be determined, of which seven were obtained from laboratory X-ray powder diffraction data. Five additional phases turned out to be rotator phases and only their unit cells could be determined. Two previously unknown melting points were measured, as well as most enthalpies of melting. Several previously reported melting points were shown to be solid-to-solid phase transitions or decomposition points. Our experiments have revealed a complex picture of phases, rotator phases and phase transitions, in which a simple correlation between melting points and hydrogen-bonding patterns is not feasible.

  19. Effects of the International Temperature Scale of 1990 (ITS-90) on CIE documentary standards for radiometry, photometry, and colorimetry

    International Nuclear Information System (INIS)

    Mielenz, K.D.; Hsia, J.J.

    1990-01-01

    The differences between ITS-90 and IPTS-68 (International Practical Temperature Scale of 1968) above 1235 K are described. It is shown that none of the following CIE (Commission Internationale de l'Eclairage or International Commission on Illumination) definitions or recommendations require revision because of the introduction of the ITS-90: International Lighting Vocabulary definitions; CIE Standard Illuminants A, D(65), other illuminants; and sources for realizing CIE Illuminants. The effect of the ITS-90 on previously calibrated sources for realizing CIE illuminants is negligibly small

  20. Comparison of CIE chromaticity values

    CSIR Research Space (South Africa)

    Van Tonder, N

    1999-02-02

    Full Text Available matter #1999 Elsevier Science B.V. All rights reserved. PII: S0003-2670(98)00526-1 an opal glass white standard. Furthermore, the x and y CIE chromaticity values had to be calculated under the conditions of illuminants A, C and D65 with a 28 observer. 2... to the South African national measuring standards of light by an opal glass re?ectance standard (NPL calibration number AU87) calibrated by the National Physical Laboratory, UK (NPL). Re?ectance measurements were taken at three different positions on each...

  1. A spectral image processing algorithm for evaluating the influence of the illuminants on the reconstructed reflectance

    Science.gov (United States)

    Toadere, Florin

    2017-12-01

    A spectral image processing algorithm that allows the illumination of the scene with different illuminants together with the reconstruction of the scene's reflectance is presented. Color checker spectral image and CIE A (warm light 2700 K), D65 (cold light 6500 K) and Cree TW Series LED T8 (4000 K) are employed for scene illumination. Illuminants used in the simulations have different spectra and, as a result of their illumination, the colors of the scene change. The influence of the illuminants on the reconstruction of the scene's reflectance is estimated. Demonstrative images and reflectance showing the operation of the algorithm are illustrated.

  2. Effect of field view size and lighting on unique-hue selection using Natural Color System object colors.

    Science.gov (United States)

    Shamey, Renzo; Zubair, Muhammad; Cheema, Hammad

    2015-08-01

    The aim of this study was twofold, first to determine the effect of field view size and second of illumination conditions on the selection of unique hue samples (UHs: R, Y, G and B) from two rotatable trays, each containing forty highly chromatic Natural Color System (NCS) samples, on one tray corresponding to 1.4° and on the other to 5.7° field of view size. UH selections were made by 25 color-normal observers who repeated assessments three times with a gap of at least 24h between trials. Observers separately assessed UHs under four illumination conditions simulating illuminants D65, A, F2 and F11. An apparent hue shift (statistically significant for UR) was noted for UH selections at 5.7° field of view compared to those at 1.4°. Observers' overall variability was found to be higher for UH stimuli selections at the larger field of view. Intra-observer variability was found to be approximately 18.7% of inter-observer variability in selection of samples for both sample sizes. The highest intra-observer variability was under simulated illuminant D65, followed by A, F11, and F2. Copyright © 2015 Elsevier Ltd. All rights reserved.

  3. Accommodating multiple illumination sources in an imaging colorimetry environment

    Science.gov (United States)

    Tobin, Kenneth W., Jr.; Goddard, James S., Jr.; Hunt, Martin A.; Hylton, Kathy W.; Karnowski, Thomas P.; Simpson, Marc L.; Richards, Roger K.; Treece, Dale A.

    2000-03-01

    Researchers at the Oak Ridge National Laboratory have been developing a method for measuring color quality in textile products using a tri-stimulus color camera system. Initial results of the Imaging Tristimulus Colorimeter (ITC) were reported during 1999. These results showed that the projection onto convex sets (POCS) approach to color estimation could be applied to complex printed patterns on textile products with high accuracy and repeatability. Image-based color sensors used for on-line measurement are not colorimetric by nature and require a non-linear transformation of the component colors based on the spectral properties of the incident illumination, imaging sensor, and the actual textile color. Our earlier work reports these results for a broad-band, smoothly varying D65 standard illuminant. To move the measurement to the on-line environment with continuously manufactured textile webs, the illumination source becomes problematic. The spectral content of these light sources varies substantially from the D65 standard illuminant and can greatly impact the measurement performance of the POCS system. Although absolute color measurements are difficult to make under different illumination, referential measurements to monitor color drift provide a useful indication of product quality. Modifications to the ITC system have been implemented to enable the study of different light sources. These results and the subsequent analysis of relative color measurements will be reported for textile products.

  4. Low-level laser therapy: Case-control study in dogs with sterile pyogranulomatous pododermatitis

    Directory of Open Access Journals (Sweden)

    Roberta Perego

    2016-08-01

    Full Text Available Aim: Low-level laser therapy (LLLT is a therapeutic photobiostimulation with properties in reducing swelling, inflammation, and promoting tissue healing. The objective of this pilot study was to evaluate LLLT in sterile pyogranulomatous pododermatitis in five dogs. Materials and Methods: In each dog, one lesion was designated as the control (treated with a 0.0584% hydrocortisone aceponate spray, and one or more other lesions were treated with a gallium aluminum arsenide-laser, daily for 5 days. Lesions were scored before treatment (D0, at the end (D4, 16 days after the last laser treatment (D20, and after 2 months (D65. Results: Comparing the treated lesion group with the control lesion group, the clinical score was similar at D0, whereas there was a statistically significant difference at D4 and D20; in the treated group over time, there was a statistically significant improvement between D0, D4, and D20. Lesion recurrence was absent in more than 50% of the treated lesions at D65. No adverse reactions were reported. Conclusion: Given the positive results of this first clinical study, it would be interesting to extend the study to confirm the validity of this type of therapy in sterile pyogranulomatous pododermatitis in the dog.

  5. Effect of Window Glazing on Colour Quality of Transmitted Daylight

    Directory of Open Access Journals (Sweden)

    Rajendra Dangol

    2017-12-01

    Full Text Available In this study, the colour quality of the daylight transmitted through different window glazing types is evaluated. The analysis considered four different types of window glazing: laminated, monolithic, coated and applied film glazing ranging in luminous transmittance from around 0.97 to <0.1. The spectral transmittance data of different window glazing types are taken from the International Glazing Data Base (IGDB, which is maintained by Lawrence Berkeley National Laboratories (LBNL. The study showed that the CIE CRI does not always seem to be the suitable method to predict the colour quality of daylight in building for particular situations. However, in the context of this study, the prediction of colour rendering properties of window glazing by other metrics such as Colour Quality Scale (version 9, Memory CRI, Ra,D65 (adjusted CRI metric with D65 as the reference illuminant performed better. For most of the daylit situations inside the building, the chromaticity difference criterion was not met. Judging the colour quality of such situations requires different method.

  6. Development of a new micro-furnace for "in situ" high-temperature single crystal X-ray diffraction measurements

    Science.gov (United States)

    Alvaro, Matteo; Angel, Ross J.; Marciano, Claudio; Zaffiro, Gabriele; Scandolo, Lorenzo; Mazzucchelli, Mattia L.; Milani, Sula; Rustioni, Greta; Domeneghetti, Chiara M.; Nestola, Fabrizio

    2015-04-01

    -position method (King and Finger 1979), and thus maximize precision in unit-cell parameter measurements. The software has been modified to restrict the χ circle movements to between -90° and +90° to reduce chimney effects in the furnace and thus improve stability. Moreover, the temperature stability during the measurements is further improved by optimizing the order of measurements to minimize χ circle movements, and then imposing a waiting time after large angular movements on χ to allow the temperature inside the furnace to re-equilibrate before each measurement. Temperature calibration has been performed iteratively by combining measurements with a standard small diameter thermocouple mounted in the same conditions as the sample together with the lattice parameter determination of materials with known thermal expansion behavior (i.e. silicon, quartz etc…). This procedure has the main advantage that the temperature calibration can obtained with a large number of measurements over a large temperature interval (room-T to 1200°C) and allows the waiting time for the χ movements to be calibrated as a function of temperature. References Angel RJ, Finger LW (2011) JAppCryst, 44:247-251. King HE, Finger LW (1979) JAppCryst,12:374-378

  7. Definite existence of subphases with eight- and ten-layer unit cells as studied by complementary methods, electric-field-induced birefringence and microbeam resonant x-ray scattering.

    Science.gov (United States)

    Feng, Zhengyu; Chandani Perera, A D L; Fukuda, Atsuo; Vij, Jagdish K; Ishikawa, Ken; Iida, Atsuo; Takanishi, Yoichi

    2017-07-01

    A mixture of two selenium-containing compounds, 80 wt. % AS657 and 20 wt. % AS620, are studied with two complementary methods, electric-field-induced birefringence (EFIB) and microbeam resonant x-ray scattering (μRXS). The mixture shows the typical phase sequence of Sm-C_{A}^{*}-1/3-1/2-Sm-C^{*}-Sm-C_{α}^{*}-Sm-A, where 1/3 and 1/2 are two prototypal ferrielectric and antiferroelectric subphases with three- and four-layer unit cells, respectively. Here we designate the subphase as its q_{T} number defined by the ratio of [F]/([F]+[A]), where [F] and [A] are the numbers of synclinic ferroelectric and anticlinic antiferroelectric orderings in the unit cell, respectively. The electric field vs temperature phase diagram with EFIB contours indicates the emergence of three additional subphases, an antiferroelectric one between Sm-C_{A}^{*} and 1/3 and antiferroelectric and apparently ferrielectric ones between 1/3 and 1/2. The simplest probable q_{T}'s for these additional subphases are 1/4, 2/5, and 3/7, respectively, in the order of increasing temperature. The μRXS profiles indicate that antiferroelectric 1/4 and 2/5 approximately have the eight-layer (FAAAFAAA) and ten-layer (FAFAAFAFAA) Ising unit cells, respectively. The remaining subphase may be ferrielectric 3/7 with a seven-layer unit cell, although the evidence is partial. These experimental results are compared with the phenomenological Landau model [P. V. Dolganov and E. I. Kats, Liq. Cryst. Rev. 1, 127 (2014)2168-039610.1080/21680396.2013.869667] and the quasimolecular model [A. V. Emelyanenko and M. A. Osipov, Phys. Rev. E 68, 051703 (2003)1063-651X10.1103/PhysRevE.68.051703].

  8. FlexED8: the first member of a fast and flexible sample-changer family for macromolecular crystallography.

    Science.gov (United States)

    Papp, Gergely; Felisaz, Franck; Sorez, Clement; Lopez-Marrero, Marcos; Janocha, Robert; Manjasetty, Babu; Gobbo, Alexandre; Belrhali, Hassan; Bowler, Matthew W; Cipriani, Florent

    2017-10-01

    Automated sample changers are now standard equipment for modern macromolecular crystallography synchrotron beamlines. Nevertheless, most are only compatible with a single type of sample holder and puck. Recent work aimed at reducing sample-handling efforts and crystal-alignment times at beamlines has resulted in a new generation of compact and precise sample holders for cryocrystallography: miniSPINE and NewPin [see the companion paper by Papp et al. (2017, Acta Cryst., D73, 829-840)]. With full data collection now possible within seconds at most advanced beamlines, and future fourth-generation synchrotron sources promising to extract data in a few tens of milliseconds, the time taken to mount and centre a sample is rate-limiting. In this context, a versatile and fast sample changer, FlexED8, has been developed that is compatible with the highly successful SPINE sample holder and with the miniSPINE and NewPin sample holders. Based on a six-axis industrial robot, FlexED8 is equipped with a tool changer and includes a novel open sample-storage dewar with a built-in ice-filtering system. With seven versatile puck slots, it can hold up to 112 SPINE sample holders in uni-pucks, or 252 miniSPINE or NewPin sample holders, with 36 samples per puck. Additionally, a double gripper, compatible with the SPINE sample holders and uni-pucks, allows a reduction in the sample-exchange time from 40 s, the typical time with a standard single gripper, to less than 5 s. Computer vision-based sample-transfer monitoring, sophisticated error handling and automatic error-recovery procedures ensure high reliability. The FlexED8 sample changer has been successfully tested under real conditions on a beamline.

  9. Crystal structure of the disintegrin heterodimer from saw-scaled viper (Echis carinatus) at 1.9 A resolution.

    Science.gov (United States)

    Bilgrami, Sameeta; Yadav, Savita; Kaur, Punit; Sharma, Sujata; Perbandt, Markus; Betzel, Christian; Singh, Tej P

    2005-08-23

    Disintegrins constitute a family of potent polypeptide inhibitors of integrins. Integrins are transmembrane heterodimeric molecules involved in cell-cell and cell-extracellular matrix interactions. They are involved in many diseases such as cancer and thrombosis. Thus, disintegrins have a great potential as anticancer and antithrombotic agents. A novel heterodimeric disintegrin was isolated from the venom of saw-scaled viper (Echis carinatus) and was crystallized. The crystals diffracted to 1.9 A resolution and belonged to space group P4(3)2(1)2. The data indicated the presence of a pseudosymmetry. The structure was solved by applying origin shifts to the disintegrin homodimer schistatin solved in space group I4(1)22 with similar cell dimensions. The structure refined to the final R(cryst)/R(free) factors of 0.213/0.253. The notable differences are observed between the loops, (Gln39-Asp48) containing the important Arg42-Gly43-Asp44, of the present heterodimer and schistatin. These differences are presumably due to the presence of two glycines at positions 43 and 46 that allow the molecule to adopt variable conformations. A comparative analysis of the surface-charge distributions of various disintegrins showed that the charge distribution on monomeric disintegrins occurred uniformly over the whole surface of the molecule, while in the dimeric disintegrins, the charge is distributed only on one face. Such a feature may be important in the binding of two integrins to a single dimeric disintegrin. The phylogenetic analysis developed on the basis of amino acid sequence and three-dimensional structures indicates that the protein diversification and evolution presumably took place from the medium disintegrins and both the dimeric and short disintegrins evolved from them.

  10. Towards true 3D textural analysis; using your crystal mush wisely.

    Science.gov (United States)

    Jerram, D. A.; Morgan, D. J.; Pankhurst, M. J.

    2014-12-01

    The crystal cargo that is found in volcanic and plutonic rocks contains a wealth of information about magmatic mush processes, crystallisation history, crystal entrainment and recycling. Phenocryst populations predominantly record episodes of growth/nucleation and bulk geochemical changes within an evolving crystal-melt body. Ante- and xeno-crysts provide useful clues to the nature of mush interaction with wall rock and with principal magma(s). Furthermore, crystal evolutions (core to rim) record pathways through pressure, temperature and compositional space. These can often illustrate complex recycling within systems, describing the plumbing architecture. Understanding this architecture underpins our knowledge of how igneous systems can interact with the crust, grow, freeze, re-mobilise and prime for eruption. Initially, 2D studies produced corrected 3D crystal size distributions to help provide information about nucleation and residence times. It immediately became clear that crystal shape is an important factor in determining the confidence placed upon 3D reconstructions of 2D data. Additionally studies utilised serial sections of medium- to coarse-grain-size populations which allowed 3D reconstruction using modelling software to be improved, since size and shape etc. can be directly constrained. Finally the advent of textural studies using X-ray tomography has revolutionised the way in which we can inspect the crystal cargo in mushy systems, allowing us to image in great detail crystal packing arrangements, 3D CSDs, shapes and orientations etc. The latest most innovative studies use X-ray micro-computed tomography to rapidly characterise chemical populations within the crystal cargo, adding a further dimension to this approach, and implies the ability to untangle magmatic chemical components to better understand their individual and combined evolution. In this contribution key examples of the different types of textural analysis techniques in 2D and 3D

  11. Ionic network analysis of tectosilicates: the example of coesite at variable pressure.

    Science.gov (United States)

    Reifenberg, Melina; Thomas, Noel W

    2018-04-01

    The method of ionic network analysis [Thomas (2017). Acta Cryst. B73, 74-86] is extended to tectosilicates through the example of coesite, the high-pressure polymorph of SiO 2 . The structural refinements of Černok et al. [Z. Kristallogr. (2014), 229, 761-773] are taken as the starting point for applying the method. Its purpose is to predict the unit-cell parameters and atomic coordinates at (p-T-X) values in-between those of diffraction experiments. The essential development step for tectosilicates is to define a pseudocubic parameterization of the O 4 cages of the SiO 4 tetrahedra. The six parameters a PC , b PC , c PC , α PC , β PC and γ PC allow a full quantification of the tetrahedral structure, i.e. distortion and enclosed volume. Structural predictions for coesite require that two separate quasi-planar networks are defined, one for the silicon ions and the other for the O 4 cage midpoints. A set of parametric curves is used to describe the evolution with pressure of these networks and the pseudocubic parameters. These are derived by fitting to the crystallographic data. Application of the method to monoclinic feldspars and to quartz and cristobalite is discussed. Further, a novel two-parameter quantification of the degree of tetrahedral distortion is described. At pressures in excess of ca 20.45 GPa it is not possible to find a self-consistent solution to the parametric curves for coesite, pointing to the likelihood of a phase transition.

  12. A universal treatment of X-ray and neutron diffraction in crystals. II. Extinction

    International Nuclear Information System (INIS)

    Hu Huachen

    1997-01-01

    For pt.I see ibid., p.484-92, 1997. Based on the formalism for calculating the integrated reflection power ratio of a plane mosaic crystal by using three dimensionless parameters exact and universal expressions for the secondary-extinction factors in X-ray and neutron crystallography are developed that can be applied to reflections of all possible values of extinction factor, reflection symmetry and the absorption-to-scattering cross-section ratio of the crystal. The representation by three parameters gives a clear and definite physical meaning to the concept of extinction. The theory has been extended to treat the extinction of a spherical crystal, and the striking difference in the evaluated secondary-extinction factor between the equivalent single-plate and the exact method in the spherical-crystal treatment under θ B = 0 is explained. As a demonstration of the feasibility of using these expressions, the diffraction data for LiF and MgO crystal plates measured by Lawrence [Acta Cryst. (1972), A28, 400-404; (1973), A29, 208-210] are reanalyzed by this method. All the reflections including the strongest ones (Y o down to 0.026) are reanalyzed simultaneously with single-valued particle size and mosaic spread as fitting parameters and allowing for primary extinction if necessary. The results (R factor = 0.014 and 0.053 for LiF and MgO, respectively) are unprecedentedly good. Furthermore, in disagreement with Lawrence, the extinction of LiF is found to be of secondary type and in the case of MgO both primary and secondary extinction should be considered. The analysis also shows that the formula Y ∝ Y p Y s is valid only for very weak extinctions and that the Hamilton-Darwin equations are valid in a range much broader than previously anticipated. (orig.)

  13. Plasma characteristics in non-sinusoidally excited CCP discharges

    Science.gov (United States)

    Lafleur, Trevor; Booth, Jean-Paul

    2012-10-01

    Using particle-in-cell (PIC) simulations we perform a characterization of the plasma response to positive pulse-type voltage excitations (with a repetition frequency of 13.56 MHz) in a geometrically symmetric CCP reactor (with a gap length of 2 cm) operated with argon (for pressures between 20-500 mTorr). Use of these non-sinusoidal waveforms generates an electrical asymmetry effect in the system, which necessitates the formation of a DC bias. This DC bias, together with the shape of the voltage waveforms used, produces a number of new phenomena that are not present in typical sinusoidal discharges: (1) the plasma density and ion flux can be increased as the pulse width is reduced, (2) a significant asymmetry in the ion fluxes to the powered and grounded electrodes develops as the pressure increases, (3) the average ion energy striking the grounded electrode remains low and approximately constant as the pulse width decreases, and (4) the sheath at the grounded electrode never fully collapses; electrons are no longer lost in sharp pulses, but escape essentially throughout the rf cycle. Effects (1) and (3) above offer the possibility for a new form of control in these types of discharges, where the ion flux can be increased while the ion energy on the grounded electrode can be kept small and essentially constant. This effect has recently been exploited to control the crystallinity of silicon thin films [1], where the low ion bombarding energy was found to improve the quality of films grown. [4pt] [1] Johnson E V, Pouliquen S, Delattre P A, and Booth J P, J. Non-Cryst. Solids 2012, in press.

  14. Crystal structures of three 4-substituted-2,2′-bipyridines synthesized by Sonogashira and Suzuki–Miyaura cross-coupling reactions

    Directory of Open Access Journals (Sweden)

    Thuy Luong Thi Thu

    2017-04-01

    Full Text Available Facile synthetic routes for three 4-substituted 2,2′-bipyridine derivatives, 4-[2-(4-methylphenylethynyl]-2,2′-bipyridine, C19H14N2, (I, 4-[2-(pyridin-3-ylethynyl]-2,2′-bipyridine, C17H11N3, (II, and 4-(indol-4-yl-2,2′-bipyridine, C18H13N3, (III, via Sonogashira and Suzuki–Miyaura cross-coupling reactions, respectively, are described. As indicated by X-ray analysis, the 2,2′-bipyridine core, the ethylene linkage and the substituents of (I and (II are almost planar [dihedral angles between the two ring systems: 8.98 (5 and 9.90 (6° for the two molecules of (I in the asymmetric unit and 2.66 (14° for (II], allowing π-conjugation. On the contrary, in (III, the indole substituent ring is rotated significantly out of the bipyridine plane [dihedral angle = 55.82 (3°], due to steric hindrance. The crystal packings of (I and (II are dominated by π–π interactions, resulting in layers of molecules parallel to (30-2 in (I and columns of molecules along the a axis in (II. The packing of (III exhibits zigzag chains of molecules along the c axis interacting through N—H...N hydrogen bonds and π–π interactions. The contributions of unknown disordered solvent molecules to the diffraction intensities in (II were removed with the SQUEEZE [Spek (2015. Acta Cryst. C71, 9–18] algorithm of PLATON. The given chemical formula and other crystal data do not take into account these solvent molecules.

  15. Structure of Hordeum vulgare NADPH-dependent thioredoxin reductase 2. Unwinding the reaction mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Kirkensgaard, Kristine G. [Carlsberg Laboratory (Denmark); Enzyme and Protein Chemistry, Department of Systems BioIogy, Technical University of Denmark (Denmark); Hägglund, Per; Finnie, Christine; Svensson, Birte [Enzyme and Protein Chemistry, Department of Systems BioIogy, Technical University of Denmark (Denmark); Henriksen, Anette, E-mail: anette@crc.dk [Carlsberg Laboratory (Denmark)

    2009-09-01

    The first crystal structure of a cereal NTR, a protein involved in seed development and germination, has been determined. The structure is in a conformation that excludes NADPH binding and indicates that a domain reorientation facilitated by Trx binding precedes NADPH binding in the reaction mechanism. Thioredoxins (Trxs) are protein disulfide reductases that regulate the intracellular redox environment and are important for seed germination in plants. Trxs are in turn regulated by NADPH-dependent thioredoxin reductases (NTRs), which provide reducing equivalents to Trx using NADPH to recycle Trxs to the active form. Here, the first crystal structure of a cereal NTR, HvNTR2 from Hordeum vulgare (barley), is presented, which is also the first structure of a monocot plant NTR. The structure was determined at 2.6 Å resolution and refined to an R{sub cryst} of 19.0% and an R{sub free} of 23.8%. The dimeric protein is structurally similar to the structures of AtNTR-B from Arabidopsis thaliana and other known low-molecular-weight NTRs. However, the relative position of the two NTR cofactor-binding domains, the FAD and the NADPH domains, is not the same. The NADPH domain is rotated by 25° and bent by a 38% closure relative to the FAD domain in comparison with AtNTR-B. The structure may represent an intermediate between the two conformations described previously: the flavin-oxidizing (FO) and the flavin-reducing (FR) conformations. Here, analysis of interdomain contacts as well as phylogenetic studies lead to the proposal of a new reaction scheme in which NTR–Trx interactions mediate the FO to FR transformation.

  16. Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide using DFT-D calculations and {sup 13}C solid-state NMR

    Energy Technology Data Exchange (ETDEWEB)

    Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.; Van de Streek, Jacco, E-mail: jacco.vandestreek@sund.ku.dk [Department of Pharmacy, University of Copenhagen, Universitetsparken 2, Copenhagen DK-2100 (Denmark)

    2014-08-01

    The crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide contains an imine tautomer, rather than the previously reported amine tautomer. The tautomers can be distinguished using dispersion-corrected density functional theory calculations and by comparison of calculated and measured {sup 13}C solid-state NMR spectra. The crystal structure of the title compound, C{sub 11}H{sub 13}N{sub 3}O{sub 2}S{sub 2}, has been determined previously on the basis of refinement against laboratory powder X-ray diffraction (PXRD) data, supported by comparison of measured and calculated {sup 13}C solid-state NMR spectra [Hangan et al. (2010 ▶). Acta Cryst. B66, 615–621]. The mol@@ecule is tautomeric, and was reported as an amine tautomer [systematic name: N-(5-ethyl-1,3,4-thia@@diazol-2-yl)-p-toluene@@sulfonamide], rather than the correct imine tautomer. The protonation site on the mol@@ecule’s 1,3,4-thia@@diazole ring is indicated by the inter@@molecular contacts in the crystal structure: N—H⋯O hydrogen bonds are established at the correct site, while the alternative protonation site does not establish any notable inter molecular inter@@actions. The two tautomers provide essentially identical Rietveld fits to laboratory PXRD data, and therefore they cannot be directly distinguished in this way. However, the correct tautomer can be distinguished from the incorrect one by previously reported qu@@anti@@tative criteria based on the extent of structural distortion on optimization of the crystal structure using dispersion-corrected density functional theory (DFT-D) calculations. Calculation of the {sup 13}C SS-NMR spectrum based on the correct imine tautomer also provides considerably better agreement with the measured {sup 13}C SS-NMR spectrum.

  17. Improving experimental phases for strong reflections prior to density modification

    International Nuclear Information System (INIS)

    Uervirojnangkoorn, Monarin; Hilgenfeld, Rolf; Terwilliger, Thomas C.; Read, Randy J.

    2013-01-01

    A genetic algorithm has been developed to optimize the phases of the strongest reflections in SIR/SAD data. This is shown to facilitate density modification and model building in several test cases. Experimental phasing of diffraction data from macromolecular crystals involves deriving phase probability distributions. These distributions are often bimodal, making their weighted average, the centroid phase, improbable, so that electron-density maps computed using centroid phases are often non-interpretable. Density modification brings in information about the characteristics of electron density in protein crystals. In successful cases, this allows a choice between the modes in the phase probability distributions, and the maps can cross the borderline between non-interpretable and interpretable. Based on the suggestions by Vekhter [Vekhter (2005 ▶), Acta Cryst. D61, 899–902], the impact of identifying optimized phases for a small number of strong reflections prior to the density-modification process was investigated while using the centroid phase as a starting point for the remaining reflections. A genetic algorithm was developed that optimizes the quality of such phases using the skewness of the density map as a target function. Phases optimized in this way are then used in density modification. In most of the tests, the resulting maps were of higher quality than maps generated from the original centroid phases. In one of the test cases, the new method sufficiently improved a marginal set of experimental SAD phases to enable successful map interpretation. A computer program, SISA, has been developed to apply this method for phase improvement in macromolecular crystallography

  18. Crystal structure of di-μ-chlorido-bis[chloridobis(1,2-dimethyl-5-nitro-1H-imidazole-κN3copper(II] acetonitrile disolvate

    Directory of Open Access Journals (Sweden)

    Patrick J. Quinlivan

    2016-11-01

    Full Text Available 1,2-Dimethyl-5-nitroimidazole (dimetridazole, dimet is a compound that belongs to a class of nitroimidazole drugs that are effective at inhibiting the activity of certain parasites and bacteria. However, there are few reports that describe structures of compounds that feature metals complexed by dimet. Therefore, we report here that dimet reacts with CuCl2·H2O to yield a chloride-bridged copper(II dimer, [Cu2Cl4(C5H7N3O24] or [Cu(μ-ClCl(dimet2]2. In this molecule, the CuII ions are coordinated in an approximately trigonal–bipyramidal manner, and the molecule lies across an inversion center. The dihedral angle between the imidazole rings in the asymmetric unit is 4.28 (7°. Compared to metronidazole, dimetridazole lacks the hydroxyethyl group, and thus cannot form intermolecular O...H hydrogen-bonding interactions. Instead, [Cu(μ-ClCl(dimet2]2 exhibits weak intermolecular interactions between the hydrogen atoms of C—H groups and (i oxygen in the nitro groups, and (ii the terminal and bridging chloride ligands. The unit cell contains four disordered acetonitrile molecules. These were modeled as providing a diffuse contribution to the overall scattering by SQUEEZE [Spek (2015. Acta Cryst. C71, 9–18], which identified two voids, each with a volume of 163 Å3 and a count of 46 electrons, indicative of a total of four acetonitrile molecules. These acetonitrile molecules are included in the chemical formula to give the expected calculated density and F(000.

  19. Automation of High-Throughput Crystal Screening and Data Collection at SSRL

    International Nuclear Information System (INIS)

    Miller, Mitchell D.; Brinen, Linda S.; Deacon, Ashley M.; Bedem, Henry van den; Wolf, Guenter; Xu Qingping; Zhang Zepu; Cohen, Aina; Ellis, Paul; McPhillips, Scott E.; McPhillips, Timothy M.; Phizackerley, R. Paul; Soltis, S. Michael

    2004-01-01

    A robotic system for auto-mounting crystals from liquid nitrogen is now operational on SSRL beamlines (Cohen et al., J. Appl. Cryst. (2002). 35, 720-726). The system uses a small industrial 4-axis robot with a custom built actuator. Once mounted, automated alignment of the sample loop to the X-ray beam readies the crystal for data collection. After data collection, samples are returned to the cassette. The beamline Dewar accommodates three compact sample cassettes (holding up to 96 samples each). During the past 4 months, the system on beamline 11-1 has been used to screen over 1000 crystals. The system has reduced both screening time and manpower. Integration of the hardware components is accomplished in the Distributed Control System architecture developed at SSRL (McPhillips et al., J. Synchrotron Rad. (2002) 9, 401-406). A crystal-screening interface has been implemented in Blu-Ice. Sample details can be uploaded from an Excel spreadsheet. The JCSG generates these spreadsheets automatically from their tracking database using standard database tools (http://www.jcsg.org). New diffraction image analysis tools are being employed to aid in extracting results. Automation also permits tele-presence. For example, samples have been changed during the night without leaving home and scientists have screened crystals 1600 miles from the beamline. The system developed on beamline 11-1 has been replicated onto 1-5, 9-1, 9-2, and 11-3 and is used by both general users and the JCSG

  20. Structure of Hordeum vulgare NADPH-dependent thioredoxin reductase 2. Unwinding the reaction mechanism

    International Nuclear Information System (INIS)

    Kirkensgaard, Kristine G.; Hägglund, Per; Finnie, Christine; Svensson, Birte; Henriksen, Anette

    2009-01-01

    The first crystal structure of a cereal NTR, a protein involved in seed development and germination, has been determined. The structure is in a conformation that excludes NADPH binding and indicates that a domain reorientation facilitated by Trx binding precedes NADPH binding in the reaction mechanism. Thioredoxins (Trxs) are protein disulfide reductases that regulate the intracellular redox environment and are important for seed germination in plants. Trxs are in turn regulated by NADPH-dependent thioredoxin reductases (NTRs), which provide reducing equivalents to Trx using NADPH to recycle Trxs to the active form. Here, the first crystal structure of a cereal NTR, HvNTR2 from Hordeum vulgare (barley), is presented, which is also the first structure of a monocot plant NTR. The structure was determined at 2.6 Å resolution and refined to an R cryst of 19.0% and an R free of 23.8%. The dimeric protein is structurally similar to the structures of AtNTR-B from Arabidopsis thaliana and other known low-molecular-weight NTRs. However, the relative position of the two NTR cofactor-binding domains, the FAD and the NADPH domains, is not the same. The NADPH domain is rotated by 25° and bent by a 38% closure relative to the FAD domain in comparison with AtNTR-B. The structure may represent an intermediate between the two conformations described previously: the flavin-oxidizing (FO) and the flavin-reducing (FR) conformations. Here, analysis of interdomain contacts as well as phylogenetic studies lead to the proposal of a new reaction scheme in which NTR–Trx interactions mediate the FO to FR transformation

  1. Modified Statistical Dynamical Diffraction Theory: A Novel Metrological Analysis Method for Partially Relaxed and Defective Carbon-doped Silicon and Silicon Germanium Heterostructures

    Science.gov (United States)

    Shreeman, Paul K.

    The statistical dynamical diffraction theory, which has been initially developed by late Kato remained in obscurity for many years due to intense and difficult mathematical treatment that proved to be quite challenging to implement and apply. With assistance of many authors in past (including Bushuev, Pavlov, Pungeov, and among the others), it became possible to implement this unique x-ray diffraction theory that combines the kinematical (ideally imperfect) and dynamical (the characteristically perfect diffraction) into a single system of equations controlled by two factors determined by long range order and correlation function within the structure. The first stage is completed by the publication (Shreeman and Matyi, J. Appl. Cryst., 43, 550 (2010)) demonstrating the functionality of this theory with new modifications hence called modified statistical dynamical diffraction theory (mSDDT). The foundation of the theory is also incorporated into this dissertation, and the next stage of testing the model against several ion-implanted SiGe materials has been published: (Shreeman and Matyi, physica status solidi (a)208(11), 2533-2538, 2011). The dissertation with all the previous results summarized, dives into comprehensive analysis of HRXRD analyses complete with several different types of reflections (symmetrical, asymmetrical and skewed geometry). The dynamical results (with almost no defects) are compared with well-known commercial software. The defective materials, to which commercially available modeling software falls short, is then characterized and discussed in depth. The results will exemplify the power of the novel approach in the modified statistical dynamical diffraction theory: Ability to detect and measure defective structures qualitatively and quantitatively. The analysis will be compared alongside with TEM data analysis for verification and confirmation. The application of this theory will accelerate the ability to quickly characterize the relaxed

  2. Redetermined structure of gossypol (P3 polymorph

    Directory of Open Access Journals (Sweden)

    Muhabbat Honkeldieva

    2015-07-01

    Full Text Available An improved crystal structure of the title compound, C30H30O8 (systematic name: 1,1′,6,6′,7,7′-hexahydroxy-5,5′-diisopropyl-3,3′-dimethyl[2,2′-binaphthalene]-8,8′-dicarbaldehyde, was determined based on modern CCD data. Compared to the previous structure [Talipov et al. (1985. Khim. Prirod. Soedin. (Chem. Nat. Prod., 6, 20–24], geometrical precision has been improved (typical C—C bond-distance s.u. = 0.002 Å in the present structure compared to 0.005 Å in the previous structure and the locations of several H atoms have been corrected. The gossypol molecules are in the aldehyde tautomeric form and the dihedral angle between the naphthyl fragments is 80.42 (4°. Four intramolecular O—H...O hydrogen bonds are formed. In the crystal, inversion dimers with graph-set motif R22(20 are formed by pairs of O—H...O hydrogen bonds; another pair of O—H...O hydrogen bonds with the same graph-set motif links the dimers into [001] chains. The packing of such chains in the crystal leads to the formation of channels (diameter = 5–8 Å propagating in the [101] direction. The channels presumably contain highly disordered solvent molecules; their contribution to the scattering was removed with the SQUEEZE [Spek (2015. Acta Cryst. C71, 9–18] routine in PLATON and the stated molecular mass, density etc., do not take them into account.

  3. Space of symmetry matrices with elements 0, ±1 and complete geometric description; its properties and application.

    Science.gov (United States)

    Stróż, Kazimierz

    2011-09-01

    A fixed set, that is the set of all lattice metrics corresponding to the arithmetic holohedry of a primitive lattice, is a natural tool for keeping track of the symmetry changes that may occur in a deformable lattice [Ericksen (1979). Arch. Rat. Mech. Anal. 72, 1-13; Michel (1995). Symmetry and Structural Properties of Condensed Matter, edited by T. Lulek, W. Florek & S. Walcerz. Singapore: Academic Press; Pitteri & Zanzotto (1996). Acta Cryst. A52, 830-838; and references quoted therein]. For practical applications it is desirable to limit the infinite number of arithmetic holohedries, and simplify their classification and construction of the fixed sets. A space of 480 matrices with cyclic consecutive powers, determinant 1, elements from {0, ±1} and geometric description were analyzed and offered as the framework for dealing with the symmetry of reduced lattices. This matrix space covers all arithmetic holohedries of primitive lattice descriptions related to the three shortest lattice translations in direct or reciprocal spaces, and corresponds to the unique list of 39 fixed points with integer coordinates in six-dimensional space of lattice metrics. Matrices are presented by the introduced dual symbol, which sheds some light on the lattice and its symmetry-related properties, without further digging into matrices. By the orthogonal lattice distortion the lattice group-subgroup relations are easily predicted. It was proven and exemplified that new symbols enable classification of lattice groups on an absolute basis, without metric considerations. In contrast to long established but sophisticated methods for assessing the metric symmetry of a lattice, simple filtering of the symmetry operations from the predefined set is proposed. It is concluded that the space of symmetry matrices with elements from {0, ±1} is the natural environment of lattice symmetries related to the reduced cells and that complete geometric characterization of matrices in the arithmetic

  4. Crystal structure of an unknown solvate of (piperazine-κN{5,10,15,20-tetrakis[4-(benzoyloxyphenyl]porphyrinato-κ4N}zinc

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    Soumaya Nasri

    2016-07-01

    Full Text Available The title compound, [Zn(C72H44N4O8(C4H10N2] or [Zn(TPBP(pipz] (where TPBP and pipz are 5,10,15,20-tetrakis[4-(benzoyloxyphenyl]porphyrinato and piperazine ligands respectively, features a distorted square-pyramidal coordination geometry about the central ZnII atom. This central atom is chelated by the four N atoms of the porphyrinate anion and further coordinated by a nitrogen atom of the piperazine axial ligand, which adopts a chair confirmation. The average Zn—N(pyrrole bond length is 2.078 (7 Å and the Zn— N(pipz bond length is 2.1274 (19 Å. The zinc cation is displaced by 0.4365 (4 Å from the N4C20 mean plane of the porphyrinate anion toward the piperazine axial ligand. This porphyrinate macrocycle exhibits major saddle and moderate ruffling deformations. In the crystal, the supramolecular structure is made by parallel pairs of layers along (100, with an interlayer distance of 4.100 Å while the distance between two pairs of layers is 4.047 Å. A region of electron density was treated with the SQUEEZE [Spek (2015. Acta Cryst. C71, 9–18] procedure in PLATON following unsuccessful attempts to model it as being part of disordered n-hexane solvent and water molecules. The given chemical formula and other crystal data do not take into account these solvent molecules.

  5. Crystal and molecular structure of 2-thiouridine

    Energy Technology Data Exchange (ETDEWEB)

    Hawkinson, S W

    1977-01-01

    The ''minor'' nucleoside 2-thiouridine, C/sub 9/H/sub 12/O/sub 5/N/sub 2/S, crystallizes in a monoclinic cell, space group P2/sub 1/ with a = 5.049 (2), b = 7.526 (2), c = 14.050 (3) A, ..beta.. = 90.17 (2)/sup 0/, and d = 1.619 g cm/sup -3/ (for Z = 2) at 22 +- 2/sup 0/C. The structure was derived from 1334 unique intensities measured with an Oak Ridge computer-controlled diffractometer to a limit of sin theta/lambda = 0.65 A/sup -1/ with Nb-filtered Mo K..cap alpha.. radiation. Atomic parameters were obtained by a combination of Patterson and Fourier techniques and refined by full-matrix least squares to a final R(F) value of 0.023 for all data. The bond lengths and angles in the molecule agree well with those of other thiopyrimidines (C(2) - S = 1.677 A). The conformation of the sugar ring relative to the base is anti with a torsion angle chi(O(1')--C(1') ..-->.. N(1)--C(6)) of 17/sup 0/. The sugar exists in the 3'-endo conformation. The O(5')--C(5') bond is gauche to C(4) - O(1') and trans to C(4')--C(3') (torsion angles of 74 and -169/sup 0/ respectively). The molecules are linked together in the crystal by hydrogen bonds in an intricate network which is identical to that inferred by Kojic-Prodic, Liminga, Sljukic and Ruzic-Toros (Acta Cryst. (1974), B30, 1550-1555) for the crystal structure of 5,6-dihydro-2-thiouridine. 2 figures; 6 tables.

  6. Anharmonic thermal vibrations of be metal found in the MEM nuclear density map

    International Nuclear Information System (INIS)

    Takata, Masaki; Sakata, Makoto; Larsen, F.K.; Kumazawa, Shintaro; Iversen, B.B.

    1993-01-01

    A direct observation of the thermal vibrations of Be metal was performed by the Maximum Entropy Method (MEM) using neutron single crystal data. In the previous study, the existence of the small but significant cubic anharmonicity of Be has been found by the conventional least squares refinement of the observed structure factors [Larsen, Lehmann and Merisalo (1980) Acta Cryst. A36, 159-163]. In the present study, the same data were used for the MEM analysis which are comprised of 48 reflections up to sinθ/λ = 1.41A -1 in order to obtain the high resolution nuclear density of Be without using any thermal vibrational model. It was directly visible in the MEM map that not only the cubic terms but also quartic anharmonicities exist in the thermal vibrations of Be nuclei. In order to evaluate thermal parameters of Be including anharmonic terms quantitatively, the least squares refinement of the effective one-particle potential (OPP) parameters up to quartic term was carried out by using the MEM nuclear densities around atomic sites as the data set to be fitted. It was found that the present treatment has a great advantage to decide the most appropriate model of OPP by visually comparing the model with MEM density map. As a result of the least squares refinement, the anharmonic thermal parameters are obtained as α 33 = -0.340(5)[eV/A 3 ], α 40 = 0, β 20 = 9.89(1)[eV/A 4 ] and γ 00 = 0. No other anharmonic term was significant. (author)

  7. Crystal structure of the anti-(carcinoembryonic antigen) single-chain Fv antibody MFE-23 and a model for antigen binding based on intermolecular contacts.

    Science.gov (United States)

    Boehm, M K; Corper, A L; Wan, T; Sohi, M K; Sutton, B J; Thornton, J D; Keep, P A; Chester, K A; Begent, R H; Perkins, S J

    2000-03-01

    MFE-23 is the first single-chain Fv antibody molecule to be used in patients and is used to target colorectal cancer through its high affinity for carcinoembryonic antigen (CEA), a cell-surface member of the immunoglobulin superfamily. MFE-23 contains an N-terminal variable heavy-chain domain joined by a (Gly(4)Ser)(3) linker to a variable light-chain (V(L)) domain (kappa chain) with an 11-residue C-terminal Myc-tag. Its crystal structure was determined at 2.4 A resolution by molecular replacement with an R(cryst) of 19.0%. Five of the six antigen-binding loops, L1, L2, L3, H1 and H2, conformed to known canonical structures. The sixth loop, H3, displayed a unique structure, with a beta-hairpin loop and a bifurcated apex characterized by a buried Thr residue. In the crystal lattice, two MFE-23 molecules were associated back-to-back in a manner not seen before. The antigen-binding site displayed a large acidic region located mainly within the H2 loop and a large hydrophobic region within the H3 loop. Even though this structure is unliganded within the crystal, there is an unusually large region of contact between the H1, H2 and H3 loops and the beta-sheet of the V(L) domain of an adjacent molecule (strands DEBA) as a result of intermolecular packing. These interactions exhibited remarkably high surface and electrostatic complementarity. Of seven MFE-23 residues predicted to make contact with antigen, five participated in these lattice contacts, and this model for antigen binding is consistent with previously reported site-specific mutagenesis of MFE-23 and its effect on CEA binding.

  8. Molecular ordering of ethanol at the calcite surface.

    Science.gov (United States)

    Pasarín, I S; Yang, M; Bovet, N; Glyvradal, M; Nielsen, M M; Bohr, J; Feidenhans'l, R; Stipp, S L S

    2012-02-07

    To produce biominerals, such as shells, bones, and teeth, living beings create organic compounds that control the growth of the solid phase. Investigating the atomic scale behavior of individual functional groups at the mineral-fluid interface provides fundamental information that is useful for constructing accurate predictive models for natural systems. Previous investigations of the activity of coccolith-associated polysaccharides (CAP) on calcite, using atomic force microscopy (AFM) [Henriksen, K., Young, J. R., Bown, P. R., and Stipp, S. L. S. Palentology 2004, 43 (Part 3), 725-743] and molecular dynamics (MD) modeling [Yang, M., Stipp, S. L. S., and Harding, J. H. Cryst. Growth Des. 2008, 8 (11), 4066-4074], have suggested that OH functional groups control polysaccharide attachment. The purpose of this work was to characterize, using X-ray reflectivity (XR) combined with molecular dynamics (MD) simulations, the structuring on calcite of a layer of the simplest carbon chain molecule that contains an OH group, ethanol (CH(3)-CH(2)-OH). We found evidence that EtOH forms a highly ordered structure at the calcite surface, where the first layer molecules bond with calcite. The ethanol molecules stand up perpendicularly at the interface or nearly so. As a consequence, the fatty, CH(3) ends form a new surface, about 6 Å from the termination of the bulk calcite, and beyond that, there is a thin gap where ethanol density is low. Following is a more disordered layer that is two to three ethanol molecules thick, about 14 Å, where density more resembles that of bulk liquid ethanol. The good agreement between theory and experiment gives confidence that a theoretical approach can offer information about behavior in more complex systems.

  9. Texture, residual stress and structural analysis of thin films using a combined X-ray analysis

    International Nuclear Information System (INIS)

    Lutterotti, L.; Chateigner, D.; Ferrari, S.; Ricote, J.

    2004-01-01

    Advanced thin films for today's industrial and research needs require highly specialized methodologies for a successful quantitative characterization. In particular, in the case of multilayer and/or unknown phases a global approach is necessary to obtain some or all the required information. A full approach has been developed integrating novel texture and residual stress methodologies with the Rietveld method (Acta Cryst. 22 (1967) 151) (for crystal structure analysis) and it has been coupled with the reflectivity analysis. The complete analysis can be done at once and offers several benefits: the thicknesses obtained from reflectivity can be used to correct the diffraction spectra, the phase analysis help to identify the layers and to determine the electron density profile for reflectivity; quantitative texture is needed for quantitative phase and residual stress analyses; crystal structure determination benefits of the previous. To achieve this result, it was necessary to develop some new methods, especially for texture and residual stresses. So it was possible to integrate them in the Rietveld, full profile fitting of the patterns. The measurement of these spectra required a special reflectometer/diffractometer that combines a thin parallel beam (for reflectivity) and a texture/stress goniometer with a curved large position sensitive detector. This new diffraction/reflectivity X-ray machine has been used to test the combined approach. Several spectra and the reflectivity patterns have been collected at different tilting angles and processed at once by the special software incorporating the aforementioned methodologies. Some analysis examples will be given to show the possibilities offered by the method

  10. Use of colour parameters for roasted coffee assessment Utilização dos parâmetros de cor para avaliação do café torrado

    Directory of Open Access Journals (Sweden)

    Natalina Cavaco Bicho

    2012-09-01

    Full Text Available Fast and non-destructive indicators were evaluated as tools to measure the technological quality of Arabica and Robusta coffee. Accordingly, considering the roasting intensity in highly valuable commercial samples, volume, mass, apparent density, moisture, total ash, ash insoluble in hydrochloric acid, and ether extract were characterized. The chromatic parameters L*, C*, Hº were measured using illuminants D65 and C. It was found that in roasted coffee beans, the parameters L*, C*, Hº, and coordinate b* had an antagonist interaction due to an increase in the roasting intensity, whereas after milling, only L* and Hº decreased progressively. Considering that the parameters L* and Hº followed similar patterns using both illuminants, D65 and C, it can be concluded that they are appropriate to evaluate coffee colour changes during roasting, enabling a relationship with coffee quality.Avaliaram-se indicadores não destrutivos e de execução rápida, para aferir a qualidade tecnológica de cafés Arábica e Robusta. Neste contexto, considerando a intensidade da torra em amostras com elevado interesse comercial, caracterizaram-se o volume, massa, densidade aparente, umidade, cinzas totais e insolúveis em ácido clorídrico e do extrato etéreo. Foram então analisados os parâmetros cromáticos L*, C*, Hº utilizando os iluminantes D65 e C. Verificou-se que em grãos de café torrado os parâmetros L*, C*, Hº e a coordenada b* mostraram uma interação antagônica face ao acréscimo da intensidade da torra, enquanto, após a moagem, apenas o L* e o Hº decresceram progressivamente. Considerando que a coordenada L* não variou significativamente com a aplicação dos dois iluminantes, concluiu-se que este parâmetro é o mais adequado para estudar a evolução da cor durante a torra, permitindo ainda estabelecer uma correlação com a qualidade.

  11. Comparison of preliminary D-T and ''catalyzed'' D-D system studies

    International Nuclear Information System (INIS)

    Usher, J.L.; Powell, J.R.; Fillo, J.A.; Lazareth, O.W.

    1976-01-01

    The purpose of the research currently underway is to provide technological and eventual economic comparison of a reference D-T reactor to a ''catalyzed'' D-D reactor. Two separate reactor designs are delineated and examined for this purpose. These systems include plasma parameters, blanket and shield configurations, magnetic coil configurations, and power conversion systems, including a divertor-direct convertor system for the D-D design. The initial conclusions reached are as follows: (a) no extraordinary requirements in the D-D reactor in the areas of blanket or magnet technology, (b) advantageous use of minimum activity blankets and shields, (c) increased overall efficiency via introduction of divertor-direct convertor subsystem in D-D design and (d) 65 percent increase in the toroidal radius of the D-D design compared to the D-T reference value

  12. Influence of irradiated with microwaves on color of potato maltodextrines with differential value of dextrose equivalent (DE)

    International Nuclear Information System (INIS)

    Przetaczek, I.; Roznowski, J.; Fortuna, T.

    2009-01-01

    Color is a dominant feature of groceries, therefore the objective of the study was to investigate the effect of irradiated with microwaves on color of potato maltodextrines. The initial material for the study was commercial maltodextrines with differential DE. All of maltodextrines were irradiated with microwaves (440 W or 800 W), then were investigated range of color changing. The color of the samples was measured using a spectrophotometer X-Rite incorporated (USA), type X-Rite Color i5 fitted with a 10 mm diameter and standard observer 10 degrees (CIE 1964). Maltodextrines color was measured in CIELAB and SPEX system using illuminant D65. In general, the value of Dextrose Equivalent and power microwaves influenced on range of color changing. Irradiation at 800 W caused to rise of value of units a and b for all of maltodextrines and reduced lightness

  13. RIDE vs. CLASP Comparison and Evaluation: Models and Parameters

    Science.gov (United States)

    2007-04-01

    the model is declared "No Decision," indicating that neither QLRM nor LLRM provides a satisfactory fit. If p-value ( i 2j ) > p-value ( flj ), then our...evaluated at A = D = loo tD (7) UA/D(70,40) = 37.35 (8) UA/D(70,100) = 22.93 (9) OUA/D = 0 when evaluated at A = 70, D = 65.7 aD Note the number of...M U) U) C)U)f-~H W 0 U) co CQ CU)QC) W W 0 O40U) El)U tq D O U) U) E U) Z 04 X L X 4j c)c: o n n , f)cj" D ,m u)o mm o:zz .o tD o U) Uti)U) ’-4 r-4

  14. The Zulliger-CS in Elderly on Hemodialysis and the Relationship Between External Variables

    Directory of Open Access Journals (Sweden)

    Viviane Gregoleti

    Full Text Available Abstract: The use of reliable instruments is an ethical condition to exert psychological evaluation. The aim of the study was to investigate the validity of the Zulliger test in the evaluation of elderly with chronic kidney disease (CKD with focus on cognitive constructs and interpersonal relationshipsof elderly with Chronic Kidney Disease; and investigate the relationship with external variables. The 60 participants, 30 from the Clinical Group (CG and 30 from the Non-Clinical Group (NCG, answered a socio-demographic protocol, the Mini-Mental State Examination and the Zulligertest in the Comprehensive System. The CG presented decrease of variables Xu% (p = .031,d = .58, R (p = .002,d = .78, Fd (p = .021,d = .65 and isolation (p = .006,d = .61, rise in X-%, and PHR>GHR. There was a positive association between time since diagnosis and family support (rho = .403,p = .027. Findings confirm the relevance of the Zulligertest and family support as a health potentiator.

  15. Possible influences on color constancy by motion of color targets and by attention-controlled gaze.

    Science.gov (United States)

    Wan, Lifang; Shinomori, Keizo

    2018-04-01

    We investigated the influence of motion on color constancy using a chromatic stimulus presented in various conditions (static, motion, and rotation). Attention to the stimulus and background was also controlled in different gaze modes, constant fixation of the stimulus, and random viewing of the stimulus. Color constancy was examined in six young observers using a haploscopic view of a computer monitor. The target and background were illuminated in simulation by red, green, blue, and yellow, shifted from daylight (D65) by specific color differences along L - M or S - (L + M) axes on the equiluminance plane. The standard pattern (under D65) and test pattern (under the color illuminant) of a 5-deg square were presented side by side, consisting of 1.2-deg square targets with one of 12 colors at each center, surrounded by 230 background ellipses consisting of eight other colors. The central color targets in both patterns flipped between top and bottom locations at the rate of 3 deg/s in the motion condition. The results indicated an average reduction of color constancy over the 12 test colors by motion. The random viewing parameter indicated better color constancy by more attention to the background, although the difference was not significant. Color constancy of the four color illuminations was better to worse in green, red, yellow, and blue, respectively. The reduction of color constancy by motion could be explained by less contribution of the illumination estimation effect on color constancy. In the motion with constant fixation condition, the retina strongly adapted to the mean chromaticity of the background. However, motion resulted in less attention to the color of the background, causing a weaker effect of the illumination estimation. Conversely, in the static state with a random viewing condition, more attention to the background colors caused a stronger illumination estimation effect, and color constancy was improved overall.

  16. Developmental Programming: Impact of Excess Prenatal Testosterone on Intrauterine Fetal Endocrine Milieu and Growth in Sheep1

    Science.gov (United States)

    Veiga-Lopez, Almudena; Steckler, Teresa L.; Abbott, David H.; Welch, Kathleen B.; MohanKumar, Puliyur S.; Phillips, David J.; Refsal, Kent; Padmanabhan, Vasantha

    2010-01-01

    Prenatal testosterone excess in sheep leads to reproductive and metabolic disruptions that mimic those seen in women with polycystic ovary syndrome. Comparison of prenatal testosterone-treated sheep with prenatal dihydrotestosterone-treated sheep suggests facilitation of defects by androgenic as well as androgen-independent effects of testosterone. We hypothesized that the disruptive impact of prenatal testosterone on adult pathology may partially depend on its conversion to estrogen and consequent changes in maternal and fetal endocrine environments. Pregnant Suffolk sheep were administered either cottonseed oil (control) or testosterone propionate in cottonseed oil (100 mg, i.m. twice weekly), from Day 30 to Day 90 of gestation (term is ∼147 d). Maternal (uterine) and fetal (umbilical) arterial samples were collected at Days 64–66, 87–90, and 139–140 (range; referred to as D65, D90, and D140, respectively) of gestation. Concentrations of gonadal and metabolic hormones, as well as differentiation factors, were measured using liquid chromatography/mass spectrometer, radioimmunoassay, or ELISA. Findings indicate that testosterone treatment produced maternal and fetal testosterone levels comparable to adult males and D65 control male fetuses, respectively. Testosterone treatment increased fetal estradiol and estrone levels during the treatment period in both sexes, supportive of placental aromatization of testosterone. These steroidal changes were followed by a reduction in maternal estradiol levels at term, a reduction in activin A availability, and induction of intrauterine growth restriction in D140 female fetuses. Overall, our findings provide the first direct evidence in support of the potential for both androgenic as well as estrogenic contribution in the development of adult reproductive and metabolic pathology in prenatal testosterone-treated sheep. PMID:20739662

  17. Developmental programming: impact of excess prenatal testosterone on intrauterine fetal endocrine milieu and growth in sheep.

    Science.gov (United States)

    Veiga-Lopez, Almudena; Steckler, Teresa L; Abbott, David H; Welch, Kathleen B; MohanKumar, Puliyur S; Phillips, David J; Refsal, Kent; Padmanabhan, Vasantha

    2011-01-01

    Prenatal testosterone excess in sheep leads to reproductive and metabolic disruptions that mimic those seen in women with polycystic ovary syndrome. Comparison of prenatal testosterone-treated sheep with prenatal dihydrotestosterone-treated sheep suggests facilitation of defects by androgenic as well as androgen-independent effects of testosterone. We hypothesized that the disruptive impact of prenatal testosterone on adult pathology may partially depend on its conversion to estrogen and consequent changes in maternal and fetal endocrine environments. Pregnant Suffolk sheep were administered either cottonseed oil (control) or testosterone propionate in cottonseed oil (100 mg, i.m. twice weekly), from Day 30 to Day 90 of gestation (term is ~147 d). Maternal (uterine) and fetal (umbilical) arterial samples were collected at Days 64-66, 87-90, and 139-140 (range; referred to as D65, D90, and D140, respectively) of gestation. Concentrations of gonadal and metabolic hormones, as well as differentiation factors, were measured using liquid chromatography/mass spectrometer, radioimmunoassay, or ELISA. Findings indicate that testosterone treatment produced maternal and fetal testosterone levels comparable to adult males and D65 control male fetuses, respectively. Testosterone treatment increased fetal estradiol and estrone levels during the treatment period in both sexes, supportive of placental aromatization of testosterone. These steroidal changes were followed by a reduction in maternal estradiol levels at term, a reduction in activin A availability, and induction of intrauterine growth restriction in D140 female fetuses. Overall, our findings provide the first direct evidence in support of the potential for both androgenic as well as estrogenic contribution in the development of adult reproductive and metabolic pathology in prenatal testosterone-treated sheep.

  18. Impact of database quality in knowledge-based treatment planning for prostate cancer.

    Science.gov (United States)

    Wall, Phillip D H; Carver, Robert L; Fontenot, Jonas D

    2018-03-13

    This article investigates dose-volume prediction improvements in a common knowledge-based planning (KBP) method using a Pareto plan database compared with using a conventional, clinical plan database. Two plan databases were created using retrospective, anonymized data of 124 volumetric modulated arc therapy (VMAT) prostate cancer patients. The clinical plan database (CPD) contained planning data from each patient's clinically treated VMAT plan, which were manually optimized by various planners. The multicriteria optimization database (MCOD) contained Pareto-optimal plan data from VMAT plans created using a standardized multicriteria optimization protocol. Overlap volume histograms, incorporating fractional organ at risk volumes only within the treatment fields, were computed for each patient and used to match new patient anatomy to similar database patients. For each database patient, CPD and MCOD KBP predictions were generated for D 10 , D 30 , D 50 , D 65 , and D 80 of the bladder and rectum in a leave-one-out manner. Prediction achievability was evaluated through a replanning study on a subset of 31 randomly selected database patients using the best KBP predictions, regardless of plan database origin, as planning goals. MCOD predictions were significantly lower than CPD predictions for all 5 bladder dose-volumes and rectum D 50 (P = .004) and D 65 (P databases affects the performance and achievability of dose-volume predictions from a common knowledge-based planning approach for prostate cancer. Bladder and rectum dose-volume predictions derived from a database of standardized Pareto-optimal plans were compared with those derived from clinical plans manually designed by various planners. Dose-volume predictions from the Pareto plan database were significantly lower overall than those from the clinical plan database, without compromising achievability. Copyright © 2018 Elsevier Inc. All rights reserved.

  19. Bacterial spore inactivation at 45-65 °C using high pressure processing: study of Alicyclobacillus acidoterrestris in orange juice.

    Science.gov (United States)

    Silva, Filipa V M; Tan, Eng Keat; Farid, Mohammed

    2012-10-01

    High pressure processing (HPP) is a new non-thermal technology commercially used to pasteurize fruit juices and extend shelf-life, while preserving delicate aromas/flavours and bioactive constituents. Given the spoilage incidents and economic losses due to Alicyclobacillus acidoterrestris in the fruit juice industry, the use of high pressure (200 MPa - 600 MPa) in combination with mild temperature (45 °C-65 °C) for 1-15 min, to inactivate these spores in orange juice were investigated. As expected, the higher the temperature, pressure and time, the larger was the A. acidoterrestris inactivation. The survival curves were described by the first order Bigelow model. For 200 MPa, D(45 °C) = 43.9 min, D(55 °C) = 28.8 min, D(65 °C) = 5.0 min and z-value = 21.3 °C. At 600 MPa, D(45 °C) = 12.9 min, D(55 °C) = 7.0 min, D(65 °C) = 3.4 min and z-value = 34.4 °C. Spores were inactivated at 45 °C and 600 MPa, and at 65 °C only 200 MPa was needed to achieve reduction in spore numbers. Results demonstrated that HPP allowed A. acidoterrestris spore inactivation at lower temperatures (45-65 °C) than conventional thermal processing (85-95 °C) without pressure, yielding a fresher and higher quality preserved food. Copyright © 2012 Elsevier Ltd. All rights reserved.

  20. Skin permeability and pharmacokinetics of diclofenac epolamine administered by dermal patch in Yorkshire-Landrace pigs

    Directory of Open Access Journals (Sweden)

    Tse S

    2012-10-01

    Full Text Available Susanna Tse,1 Kendall D Powell,2 Stephen MacLennan,3 Allan R Moorman,4 Craig Paterson,5 Rosonald R Bell11Pfizer Inc, Groton, CT, USA; 2Tandem Labs, Durham, NC, USA; 3BioCryst Pharmaceuticals Inc, Durham, NC, USA; 4Alta Vetta Pharmaceutical Consulting LLC, Durham, NC, USA; 5Salix Pharmaceuticals Inc, Raleigh, NC, USAPurpose: This study compared the pharmacokinetic profile, and systemic and local absorption of diclofenac, following dermal patch application and oral administration in Yorkshire- Landrace pigs.Patients and methods: Twelve anesthetized, female, Yorkshire-Landrace pigs were randomized to receive either the dermal patch (FLECTOR® patch, 10 × 14 cm; Alpharma Pharmaceuticals, a subsidiary of Pfizer Inc, New York, NY or 50 mg oral diclofenac (Voltaren®; Novartis, East Hanover, NJ. Tissue (skin area of 2 × 2 cm and underlying muscles approximately 2–3 cm in depth and blood (10 mL samples were collected at timed intervals up to 11.5 hours after initial patch application or oral administration. The concentrations of diclofenac in plasma, skin, and muscle samples were analyzed using validated ultra performance liquid chromatography tandem mass spectrometric methods.Results: Peak systemic exposure of diclofenac was very low by dermal application compared with oral administration (maximum concentration [Cmax] values of 3.5 vs 9640 ng/mL, respectively. Absorption of diclofenac into underlying muscles beneath the dermal patch was sustained, and followed apparently zero-order kinetics, with the skin serving as a depot with elevated concentrations of diclofenac. Concentrations of diclofenac in muscles beneath the patch application site were similar to corresponding tissues after oral administration (Cmax values of 879 and 1160 ng/mL, respectively. In contrast to the wide tissue distribution of diclofenac after oral administration, dermal patch application resulted in high concentrations of diclofenac only on the treated skin and immediate

  1. Molecular replacement then and now

    International Nuclear Information System (INIS)

    Scapin, Giovanna

    2013-01-01

    A brief overview, with examples, of the evolution of molecular-replacement methods and models over the past few years is presented. The ‘phase problem’ in crystallography results from the inability to directly measure the phases of individual diffracted X-ray waves. While intensities are directly measured during data collection, phases must be obtained by other means. Several phasing methods are available (MIR, SAR, MAD, SAD and MR) and they all rely on the premise that phase information can be obtained if the positions of marker atoms in the unknown crystal structure are known. This paper is dedicated to the most popular phasing method, molecular replacement (MR), and represents a personal overview of the development, use and requirements of the methodology. The first description of noncrystallographic symmetry as a tool for structure determination was explained by Rossmann and Blow [Rossmann & Blow (1962 ▶), Acta Cryst.15, 24–31]. The term ‘molecular replacement’ was introduced as the name of a book in which the early papers were collected and briefly reviewed [Rossmann (1972 ▶), The Molecular Replacement Method. New York: Gordon & Breach]. Several programs have evolved from the original concept to allow faster and more sophisticated searches, including six-dimensional searches and brute-force approaches. While careful selection of the resolution range for the search and the quality of the data will greatly influence the outcome, the correct choice of the search model is probably still the main criterion to guarantee success in solving a structure using MR. Two of the main parameters used to define the ‘best’ search model are sequence identity (25% or more) and structural similarity. Another parameter that may often be undervalued is the quality of the probe: there is clearly a relationship between the quality and the correctness of the chosen probe and its usefulness as a search model. Efforts should be made by all structural biologists to

  2. Serial millisecond crystallography of membrane and soluble protein microcrystals using synchrotron radiation.

    Science.gov (United States)

    Martin-Garcia, Jose M; Conrad, Chelsie E; Nelson, Garrett; Stander, Natasha; Zatsepin, Nadia A; Zook, James; Zhu, Lan; Geiger, James; Chun, Eugene; Kissick, David; Hilgart, Mark C; Ogata, Craig; Ishchenko, Andrii; Nagaratnam, Nirupa; Roy-Chowdhury, Shatabdi; Coe, Jesse; Subramanian, Ganesh; Schaffer, Alexander; James, Daniel; Ketwala, Gihan; Venugopalan, Nagarajan; Xu, Shenglan; Corcoran, Stephen; Ferguson, Dale; Weierstall, Uwe; Spence, John C H; Cherezov, Vadim; Fromme, Petra; Fischetti, Robert F; Liu, Wei

    2017-07-01

    Crystal structure determination of biological macromolecules using the novel technique of serial femtosecond crystallography (SFX) is severely limited by the scarcity of X-ray free-electron laser (XFEL) sources. However, recent and future upgrades render microfocus beamlines at synchrotron-radiation sources suitable for room-temperature serial crystallography data collection also. Owing to the longer exposure times that are needed at synchrotrons, serial data collection is termed serial millisecond crystallography (SMX). As a result, the number of SMX experiments is growing rapidly, with a dozen experiments reported so far. Here, the first high-viscosity injector-based SMX experiments carried out at a US synchrotron source, the Advanced Photon Source (APS), are reported. Microcrystals (5-20 µm) of a wide variety of proteins, including lysozyme, thaumatin, phycocyanin, the human A 2A adenosine receptor (A 2A AR), the soluble fragment of the membrane lipoprotein Flpp3 and proteinase K, were screened. Crystals suspended in lipidic cubic phase (LCP) or a high-molecular-weight poly(ethylene oxide) (PEO; molecular weight 8 000 000) were delivered to the beam using a high-viscosity injector. In-house data-reduction (hit-finding) software developed at APS as well as the SFX data-reduction and analysis software suites Cheetah and CrystFEL enabled efficient on-site SMX data monitoring, reduction and processing. Complete data sets were collected for A 2A AR, phycocyanin, Flpp3, proteinase K and lysozyme, and the structures of A 2A AR, phycocyanin, proteinase K and lysozyme were determined at 3.2, 3.1, 2.65 and 2.05 Å resolution, respectively. The data demonstrate the feasibility of serial millisecond crystallography from 5-20 µm crystals using a high-viscosity injector at APS. The resolution of the crystal structures obtained in this study was dictated by the current flux density and crystal size, but upcoming developments in beamline optics and the planned APS

  3. Studies on the effects of application of different foliar fertilizer materials, crop residue and inter cropping on Banana plants

    Energy Technology Data Exchange (ETDEWEB)

    Hassan, Yusuf Munim [Faculty of Agriculture, University of Khartoum, Khartoum (Sudan)

    1997-12-31

    Five separate experiments were conducted at university of Khartoum demonstration farm during 1993 to 1995 under both orchard and nursery conditions to evaluate the effect of foliar application of different fertilizers, use of crop residue and intercropping on banana (dwarf cavendish). In the first experiment, the effects of foliar application of different concentrations of potassium solution (38%) were studied. The results indicated that application of all concentrations resulted in greater increases in overall growth parameters, higher leaf-N, P, K, Ca, Mg, Mn, Fe, Zn and Cu contents, higher values of yield and yield components , finger length of both plant crop and the first ratoon crop and reduction of time from planting to flowering and from flowering to harvesting of both plant crop and the first crop compared to the control. In the second experiment, the effects of three different foliar fertilizers, namely, compound cryst, fetrilon comb-2 and x-garden were investigated. The results revealed that all fertilizers gave greater values of all growth parameters, higher leaf-N, P, K, Ca, Mg, Mn, Fe, Zn and Cu contents, higher values of yield and yield components , finger length of both plant crop and the first ratoon crop and reduction of time from planting to flowering and from flowering to harvesting of both plant crop and the first crop compared to the control. In the third experiment, the effect of four different fertilizer materials containing different combinations of NPK on growth parameters and nutrient elements contents of leaves of banana suckers grown under nursery conditions was evaluated. The results revealed that all fertilizer materials gave greater increases of growth parameters over the control as well as higher leaf-N, P, K, Ca, Mg, Mn, Fe, Zn and Cu contents. In the fourth experiment, the effect of different concentrations of N{sub 19}, P{sub 19}, K{sub 19} fertilizers on growth characteristics and nutrient elements contents of leaves of banana

  4. Towards a compact and precise sample holder for macromolecular crystallography.

    Science.gov (United States)

    Papp, Gergely; Rossi, Christopher; Janocha, Robert; Sorez, Clement; Lopez-Marrero, Marcos; Astruc, Anthony; McCarthy, Andrew; Belrhali, Hassan; Bowler, Matthew W; Cipriani, Florent

    2017-10-01

    SPINE was tested at different institutes using evaluation kits, and pilot beamlines are being equipped with compatible robotics for large-scale evaluation. A companion paper describes a new sample changer FlexED8 (Papp et al., 2017, Acta Cryst., D73, 841-851).

  5. Crystallography beyond periodic Crystal perfection

    International Nuclear Information System (INIS)

    Estevez-Rams, E.

    2008-01-01

    Full text: The discovery of the quasi-crystals [D. Schechtman et. Al., Phys.] Rev. Lett. [53, 1951-1953 (1984)] made very narrow definition of the crystalline state based on the periodicity of a local arrangement of atoms. Since the definition of this State has been a matter of much controversy [G.R. Desiraju, Nature 423, 485 (2003); S. van Smaalen, IUCR Aperiodic Commission Reports. August 7, 2002; International Union of Crystallography. Report of the Executive Committee for 1991; ACTA Cryst. A48, 922-946 (1992)]. We will make a presentation of the current time of the crystallography in this regard from the conceptual point of view. We show the use of the formalism of algorithmic complexity or Kolmogorov [M. Li and P. Vitanyi, An Introduction to Kolmogorov Complexity and Its Applications (Springer Verlag, Heidelberg, 1993), W.H. Zurek, Phys.] Rev. 40, 4731 (1989); Nature 341, 119-124 (1989)] provides a different perspective on the nature of the Crystallographic order. Infinite crystals can be considered solid with zero algorithmic complexities by atom. Show statistical analysis of inorganic compounds [J.L.C. Daams et al., Atlas of Crystal Structure Types for Intermetallic Phases (ASM International, Ohio, 1991), Fachinformationszentrum/NIST Inorganic Crystal Structure Database, Karlsruhe (2003) icsd.fkf.mpg.de] demonstrating that the minimization of complexity is a trend in the crystalline arrangement. We will then compare the degree of disorder of some typical solids according to their algorithmic complexity. Finally, space diffraction will be studied from this same perspective and will be discussed that zero algorithmic complexities by point in space of diffraction does not necessarily imply the same thing for the Atomic arrangement. The discrete portion of the diffraction pattern is a fingerprint of the underlying order but not the actual existence of long-range order. Experimental results will be showcased [E. Estévez-Rams et al., Physical Review B, 63 (2001

  6. Crystal structures of N2,N3,N5,N6-tetrakis(pyridin-2-ylmethylpyrazine-2,3,5,6-tetracarboxamide and N2,N3,N5,N6-tetrakis(pyridin-4-ylmethylpyrazine-2,3,5,6-tetracarboxamide

    Directory of Open Access Journals (Sweden)

    Dilovan S. Cati

    2017-02-01

    Full Text Available The title compounds, C32H28N10O4· unknown solvent, (I, and C32H28N10O4, (II, are pyrazine-2,3,5,6-tetracarboxamide derivatives. In (I, the substituents are (pyridin-2-ylmethylcarboxamide, while in (II, the substituents are (pyridin-4-ylmethylcarboxamide. Both compounds crystallize in the monoclinic space group P21/n, with Z′ = 1 for (I, and Z′ = 0.5 for (II. The whole molecule of (II is generated by inversion symmetry, the pyrazine ring being situated about a center of inversion. In (I, the four pyridine rings are inclined to the pyrazine ring by 83.9 (2, 82.16 (18, 82.73 (19 and 17.65 (19°. This last dihedral angle involves a pyridine ring that is linked to the adjacent carboxamide O atom by an intramolecular C—H...O hydrogen bond. In compound (II, the unique pyridine rings are inclined to the pyrazine ring by 33.3 (3 and 81.71 (10°. There are two symmetrical intramolecular C—H...O hydrogen bonds present in (II. In the crystal of (I, molecules are linked by N—H...O and N—H...N hydrogen bonds, forming layers parallel to (10-1. The layers are linked by C—H...O and C—H...N hydrogen bonds, forming a three-dimensional framework. In the crystal of (II, molecules are linked by N—H...N hydrogen bonds, forming chains propagating along the [010] direction. The chains are linked by a weaker N—H...N hydrogen bond, forming layers parallel to the (101 plane, which are in turn linked by C—H...O hydrogen bonds, forming a three-dimensional structure. In the crystal of compound (I, a region of disordered electron density was treated with the SQUEEZE routine in PLATON [Spek (2015. Acta Cryst. C71, 9–18]. Their contribution was not taken into account during refinement. In compound (II, one of the pyridine rings is positionally disordered, and the refined occupancy ratio for the disordered Car—Car—Npy atoms is 0.58 (3:0.42 (3.

  7. Crystal structures of a copper(II and the isotypic nickel(II and palladium(II complexes of the ligand (E-1-[(2,4,6-tribromophenyldiazenyl]naphthalen-2-ol

    Directory of Open Access Journals (Sweden)

    Souheyla Chetioui

    2016-08-01

    Full Text Available In the copper(II complex, bis{(E-1-[(2,4,6-tribromophenyldiazenyl]naphthalen-2-olato}copper(II, [Cu(C16H8Br3N2O2], (I, the metal cation is coordinated by two N atoms and two O atoms from two bidentate (E-1-[(2,4,6-tribromophenyldiazenyl]naphthalen-2-olate ligands, forming a slightly distorted square-planar environment. In one of the ligands, the tribromobenzene ring is inclined to the naphthalene ring system by 37.4 (5°, creating a weak intramolecular Cu...Br interaction [3.134 (2 Å], while in the other ligand, the tribromobenzene ring is inclined to the naphthalene ring system by 72.1 (6°. In the isotypic nickel(II and palladium(II complexes, namely bis{(E-1-[(2,4,6-tribromophenyldiazenyl]naphthalen-2-olato}nickel(II, [Ni(C16H8Br3N2O2], (II, and bis{(E-1-[(2,4,6-tribromophenyldiazenyl]naphthalen-2-olato}palladium(II, [Pd(C16H8Br3N2O2], (III, respectively, the metal atoms are located on centres of inversion, hence the metal coordination spheres have perfect square-planar geometries. The tribromobenzene rings are inclined to the naphthalene ring systems by 80.79 (18° in (II and by 80.8 (3° in (III. In the crystal of (I, molecules are linked by C—H...Br hydrogen bonds, forming chains along [010]. The chains are linked by C—H...π interactions, forming sheets parallel to (011. In the crystals of (II and (III, molecules are linked by C—H...π interactions, forming slabs parallel to (10-1. For the copper(II complex (I, a region of disordered electron density was corrected for using the SQUEEZE routine in PLATON [Spek (2015. Acta Cryst. C71, 9–18]. The formula mass and unit-cell characteristics of the disordered solvent molecules were not taken into account during refinement.

  8. Serial millisecond crystallography of membrane and soluble protein microcrystals using synchrotron radiation

    Directory of Open Access Journals (Sweden)

    Jose M. Martin-Garcia

    2017-07-01

    Full Text Available Crystal structure determination of biological macromolecules using the novel technique of serial femtosecond crystallography (SFX is severely limited by the scarcity of X-ray free-electron laser (XFEL sources. However, recent and future upgrades render microfocus beamlines at synchrotron-radiation sources suitable for room-temperature serial crystallography data collection also. Owing to the longer exposure times that are needed at synchrotrons, serial data collection is termed serial millisecond crystallography (SMX. As a result, the number of SMX experiments is growing rapidly, with a dozen experiments reported so far. Here, the first high-viscosity injector-based SMX experiments carried out at a US synchrotron source, the Advanced Photon Source (APS, are reported. Microcrystals (5–20 µm of a wide variety of proteins, including lysozyme, thaumatin, phycocyanin, the human A2A adenosine receptor (A2AAR, the soluble fragment of the membrane lipoprotein Flpp3 and proteinase K, were screened. Crystals suspended in lipidic cubic phase (LCP or a high-molecular-weight poly(ethylene oxide (PEO; molecular weight 8 000 000 were delivered to the beam using a high-viscosity injector. In-house data-reduction (hit-finding software developed at APS as well as the SFX data-reduction and analysis software suites Cheetah and CrystFEL enabled efficient on-site SMX data monitoring, reduction and processing. Complete data sets were collected for A2AAR, phycocyanin, Flpp3, proteinase K and lysozyme, and the structures of A2AAR, phycocyanin, proteinase K and lysozyme were determined at 3.2, 3.1, 2.65 and 2.05 Å resolution, respectively. The data demonstrate the feasibility of serial millisecond crystallography from 5–20 µm crystals using a high-viscosity injector at APS. The resolution of the crystal structures obtained in this study was dictated by the current flux density and crystal size, but upcoming developments in beamline optics and the

  9. Studies on the effects of application of different foliar fertilizer materials, crop residue and inter cropping on Banana plants

    International Nuclear Information System (INIS)

    Hassan, Yusuf Munim

    1996-01-01

    Five separate experiments were conducted at university of Khartoum demonstration farm during 1993 to 1995 under both orchard and nursery conditions to evaluate the effect of foliar application of different fertilizers, use of crop residue and intercropping on banana (dwarf cavendish). In the first experiment, the effects of foliar application of different concentrations of potassium solution (38%) were studied. The results indicated that application of all concentrations resulted in greater increases in overall growth parameters, higher leaf-N, P, K, Ca, Mg, Mn, Fe, Zn and Cu contents, higher values of yield and yield components , finger length of both plant crop and the first ratoon crop and reduction of time from planting to flowering and from flowering to harvesting of both plant crop and the first crop compared to the control. In the second experiment, the effects of three different foliar fertilizers, namely, compound cryst, fetrilon comb-2 and x-garden were investigated. The results revealed that all fertilizers gave greater values of all growth parameters, higher leaf-N, P, K, Ca, Mg, Mn, Fe, Zn and Cu contents, higher values of yield and yield components , finger length of both plant crop and the first ratoon crop and reduction of time from planting to flowering and from flowering to harvesting of both plant crop and the first crop compared to the control. In the third experiment, the effect of four different fertilizer materials containing different combinations of NPK on growth parameters and nutrient elements contents of leaves of banana suckers grown under nursery conditions was evaluated. The results revealed that all fertilizer materials gave greater increases of growth parameters over the control as well as higher leaf-N, P, K, Ca, Mg, Mn, Fe, Zn and Cu contents. In the fourth experiment, the effect of different concentrations of N 19 , P 19 , K 19 fertilizers on growth characteristics and nutrient elements contents of leaves of banana suckers was

  10. Nanoscale observations of the effect of citrate on calcium oxalate precipitation on calcite surfaces.

    Science.gov (United States)

    Burgos-Cara, Alejandro; Ruiz-Agudo, Encarnacion; Putnis, Christine V.

    2016-04-01

    . Inhibition of calcium oxalate monohydrate growth by citrate and the effect of the background electrolyte. J Cryst Growth 2007;306:135-45.

  11. Amorphous and liquid samples structure and density measurements at high pressure - high temperature using diffraction and imaging techniques

    Science.gov (United States)

    Guignot, N.; King, A.; Clark, A. N.; Perrillat, J. P.; Boulard, E.; Morard, G.; Deslandes, J. P.; Itié, J. P.; Ritter, X.; Sanchez-Valle, C.

    2016-12-01

    -dispersive setup and synchrotron radiation (2004), J. Appl. Cryst. (2004). 37, 947-956 J. Philippe, Y. Le Godec, F. Bergame et M. Morand, Patent INPI 11 62335 (2013)

  12. Colour differences in Caucasian and Oriental women's faces illuminated by white LED sources.

    Science.gov (United States)

    Melgosa, M; Richard, N; Fernández-Maloigne, C; Xiao, K; de Clermont-Gallerande, H; Jost-Boissard, S; Okajima, K

    2018-04-10

    To provide an approach to facial contrast, analysing CIELAB colour differences (ΔE* ab,10 ) and its components in women's faces from two different ethnic groups, illuminated by modern white light-emitting diodes (LEDs) or traditional illuminants recommended by the International Commission on Illumination (CIE). We performed spectrophotometric measurements of spectral reflectance factors on forehead and cheek of 87 young healthy women (50 Caucasians and 37 Orientals), plus 5 commercial red lipsticks. We considered a set of 10 white LED illuminants, representative of technologies currently available on the market, plus 8 main illuminants currently recommended by the CIE, representative of conventional incandescent, daylight, and fluorescent light sources. Under each of these 18 illuminants we analysed the magnitude and components of ΔE* ab,10 between Caucasian and Oriental women (considering cheek and forehead), as well as for cheek-forehead and cheek-lipsticks in Caucasian and Oriental women. Colour-inconstancy indices for cheek, forehead, and lipsticks were computed, assuming D65 and A as reference illuminants. ΔE* ab,10 between forehead and cheek were quantitatively and qualitatively different in Orientals and Caucasians, but discrepancies with respect to average values for 18 illuminants were small (1.5% and 5.0% for Orientals and Caucasians, respectively). ΔE* ab,10 between Caucasians and Orientals were also quantitatively and qualitatively different both for forehead and cheek, and discrepancies with respect to average values were again small (1.0% and 3.9% for forehead and cheek, respectively). ΔE* ab,10 between lipsticks and cheek were at least 2 times higher than those between forehead and cheek. Regarding ΔE* ab,10 between lipsticks and cheeks, discrepancies with respect to average values were in the range 1.5% - 12.3%, although higher values of up to 54.2% were found for a white RGB LED. This white RGB LED provided the highest average colour

  13. Expression analysis revealing destabilizing mutations in phosphomannomutase 2 deficiency (PMM2-CDG): expression analysis of PMM2-CDG mutations.

    Science.gov (United States)

    Vega, Ana Isabel; Pérez-Cerdá, Celia; Abia, David; Gámez, Alejandra; Briones, Paz; Artuch, Rafael; Desviat, Lourdes R; Ugarte, Magdalena; Pérez, Belén

    2011-08-01

    Deficiency of phosphomannomutase (PMM2, MIM#601785) is the most common congenital disorder of glycosylation. Herein we report the genetic analysis of 22 Spanish PMM2 deficient patients and the functional analysis of 14 nucleotide changes in a prokaryotic expression system in order to elucidate their molecular pathogenesis. PMM2 activity assay revealed the presence of six protein changes with no enzymatic activities (p.R123Q, p.R141H, p.F157S, p.P184T, p.F207S and p.D209G) and seven mild protein changes with residual activities ranging from 16 to 54% (p.L32R, p.V44A p.D65Y, p.P113L p.T118S, p.T237M and p.C241S) and also one variant change with normal activity (p.E197A). The results obtained from Western blot analysis, degradation time courses of 11 protein changes and structural analysis of the PMM2 protein, suggest that the loss-of-function of most mutant proteins is based on their increased susceptibility to degradation or aggregation compared to the wild type protein, considering PMM2 deficiency as a conformational disease. We have identified exclusively catalytic protein change (p.D209G), catalytic protein changes affecting protein stability (p.R123Q and p.R141H), two protein changes disrupting the dimer interface (p.P113L and p.T118S) and several misfolding changes (p.L32R, p.V44A, p.D65Y, p.F157S, p.P184T, p.F207S, p.T237M and p.C241S). Our current work opens a promising therapeutic option using pharmacological chaperones to revert the effect of the characterized misfolding mutations identified in a wide range of PMM2 deficient patients.

  14. Water withdrawals in Florida, 2012

    Science.gov (United States)

    Marella, Richard L.

    2015-09-01

    In 2012, the total amount of water withdrawn in Florida was estimated to be 14,237 million gallons per day (Mgal/d). Saline water accounted for 7,855 Mgal/d (55 percent), and freshwater accounted for 6,383 Mgal/d (45 percent). Groundwater accounted for 4,167 Mgal/d (65 percent) of freshwater withdrawals, and surface water accounted for the remaining 2,216 Mgal/d (35 percent). Surface water accounted for nearly all (99.9 percent) saline-water withdrawals. Freshwater withdrawals were greatest in Palm Beach County (682 Mgal/d), and saline-water withdrawals were greatest in Pasco County (1,822 Mgal/d). Fresh groundwater provided drinking water (through either public supply or private domestic wells) for 17.699 million residents (93 percent of Florida’s population), and fresh surface water provided drinking water for 1.375 million residents (7 percent). The statewide public-supply gross per capita water use for 2012 was estimated at 136 gallons per day.

  15. Secondary hyperparathyroidism and its relationship with sarcopenia in elderly women.

    Science.gov (United States)

    de Souza Genaro, Patrícia; de Medeiros Pinheiro, Marcelo; Szejnfeld, Vera Lúcia; Martini, Lígia Araújo

    2015-01-01

    Low dietary intake of calcium and poor vitamin D status during aging can result in mild secondary hyperparathyroidism, which may be associated with low muscle mass and reduced strength in the elderly. The aim of this study was to investigate whether low vitamin D, high parathormone (PTH), or both, are associated with sarcopenia. A total of 105 women, 35 with sarcopenia and 70 without sarcopenia, were enrolled in the present study. Body composition measurements were performed by DXA and sarcopenia was defined as skeletal muscle mass indexsarcopenia was higher in hyperparathyroidism (25(OH)D65 pg/dL) than in the absence of hyperparathyroidism (41.2 vs 16.2%, respectively; p=0.046). The odds ratio for sarcopenia in hyperparathyroidism cases was 6.81 (95%CI 1.29-35.9) compared with participants who had low PTH and a high 25(OH)D concentration. The present study showed that vitamin D insufficiency associated with secondary hyperparathyroidism increased the risk of sarcopenia, suggesting that the suppression of hyperparathyroidism by ensuring adequate calcium and vitamin D intake should be considered in interventional studies to confirm potential benefits. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  16. Interaction between staining and degradation of a composite resin in contact with colored foods

    Directory of Open Access Journals (Sweden)

    Debora Soares-Geraldo

    2011-08-01

    Full Text Available Composite resins might be susceptible to degradation and staining when in contact with some foods and drinks. This study evaluated color alteration and changes in microhardness of a microhybrid composite after immersion in different colored foods and determined whether there was a correlation between these two variables. Eighty composite disks were randomly divided into 8 experimental groups (n = 10: kept dry; deionized water; orange juice; passion fruit juice; grape juice; ketchup; mustard and soy sauce. The disks were individually immersed in their respective test substance at 37 ºC, for a period of 28 days. Superficial analysis of the disk specimens was performed by taking microhardness measurements (Vickers, 50 g load for 45 seconds and color alterations were determined with a spectrophotometer (CINTRA 10- using a CIEL*a*b* system, 400-700 nm wavelength, illuminant d65 and standard observer of 2º at the following times: baseline (before immersion, 1, 7, 14, 21 and 28 days. Results were analyzed by ANOVA and Tukey's test (p < 0.05. Both variables were also submitted to Pearson's correlation test (p < 0.05. The passion fruit group underwent the greatest microhardness change, while the mustard group suffered the greatest color alteration. Significant positive correlation was found between the two variables for the groups deionized water, grape juice, soy sauce and ketchup. Not all color alteration could be associated with surface degradation.

  17. Number of discernible colors for color-deficient observers estimated from the MacAdam limits.

    Science.gov (United States)

    Perales, Esther; Martínez-Verdú, Francisco Miguel; Linhares, João Manuel Maciel; Nascimento, Sérgio Miguel Cardoso

    2010-10-01

    We estimated the number of colors perceived by color normal and color-deficient observers when looking at the theoretic limits of object-color stimuli. These limits, the optimal color stimuli, were computed for a color normal observer and CIE standard illuminant D65, and the resultant colors were expressed in the CIELAB and DIN99d color spaces. The corresponding color volumes for abnormal color vision were computed using models simulating for normal trichromatic observers the appearance for dichromats and anomalous trichomats. The number of colors perceived in each case was then computed from the color volumes enclosed by the optimal colors also known as MacAdam limits. It was estimated that dichromats perceive less than 1% of the colors perceived by normal trichromats and that anomalous trichromats perceive 50%-60% for anomalies in the medium-wavelength-sensitive and 60%-70% for anomalies in the long-wavelength-sensitive cones. Complementary estimates obtained similarly for the spectral locus of monochromatic stimuli suggest less impairment for color-deficient observers, a fact that is explained by the two-dimensional nature of the locus.

  18. Optimization of Multiband White-Light Illuminants for Specified Color Temperatures

    Directory of Open Access Journals (Sweden)

    Snjezana Soltic

    2015-01-01

    Full Text Available This paper describes an effective approach for the optimization of multiband spectra to produce prospective white-light spectra having specific color temperatures. The optimization process employs a genetic algorithm known as differential evolution, which aims to minimize the color rendering differences between a prospective white-light spectrum and its corresponding reference illuminant. Color rendering is assessed by calculating the CIEDE2000 color difference (ΔE00 for 14 CIE test colors under the two sources. Optimized white-light spectra were matched to three CIE standard illuminants, that is, A (2856 K, D50 (5003 K, and D65 (6504 K. Optimal solutions for three- and four-band 25 and 50 nm Gaussian spectra are presented and analyzed, together with mixed 4-LED spectra that were optimized in the same way. In all cases, the simulated sources were shown to provide color rendering of such quality that ΔE00av ≤ 2.24 units. Such white-light sources would likely find wide acceptance in numerous lighting applications.

  19. Color enhancement in multispectral image of human skin

    Science.gov (United States)

    Mitsui, Masanori; Murakami, Yuri; Obi, Takashi; Yamaguchi, Masahiro; Ohyama, Nagaaki

    2003-07-01

    Multispectral imaging is receiving attention in medical color imaging, as high-fidelity color information can be acquired by the multispectral image capturing. On the other hand, as color enhancement in medical color image is effective for distinguishing lesion from normal part, we apply a new technique for color enhancement using multispectral image to enhance the features contained in a certain spectral band, without changing the average color distribution of original image. In this method, to keep the average color distribution, KL transform is applied to spectral data, and only high-order KL coefficients are amplified in the enhancement. Multispectral images of human skin of bruised arm are captured by 16-band multispectral camera, and the proposed color enhancement is applied. The resultant images are compared with the color images reproduced assuming CIE D65 illuminant (obtained by natural color reproduction technique). As a result, the proposed technique successfully visualizes unclear bruised lesions, which are almost invisible in natural color images. The proposed technique will provide support tool for the diagnosis in dermatology, visual examination in internal medicine, nursing care for preventing bedsore, and so on.

  20. NEUROPSI battery subtest profile in subcortical vascular dementia and Alzheimer's disease

    Directory of Open Access Journals (Sweden)

    Maria Niures P.S. Matioli

    Full Text Available ABSTRACT Objective: To investigate the diagnostic value of subtests of the NEUROPSI battery for differentiating subcortical vascular dementia (SVaD from Alzheimer's disease (AD. Methods: Thirteen patients with mild SVaD, 15 patients with mild probable AD, and 30 healthy controls, matched for age, education and dementia severity (in the case of patients, were submitted to the Mini-Mental State Examination (MMSE and NEUROPSI battery. The performance of AD and SVaD groups on NEUROPSI subtests was compared. The statistical analyses were performed using Kruskal-Wallis, Chi-square and Mann-Whitney tests. The results were interpreted at the 5% significance level (p<0.05. Bonferroni's correction was applied to multiple comparisons (a=0.02. Results: SVaD and AD patients showed no statistical difference in MMSE scores (SVaD=20.8 and AD=21.0; p=1.0 or in NEUROPSI total score (SVaD=65.0 and AD=64.3; p=0.56, suggesting a similar severity of dementia. The AD group performed worse on memory recall (<0.01 and SVaD group was worse in verbal fluency subtests (p=0.02. Conclusion: NEUROPSI's memory and language subtests can be an auxiliary tool for differentiating SVaD from AD.

  1. How is the instrumental color of meat measured?

    Science.gov (United States)

    Tapp, W N; Yancey, J W S; Apple, J K

    2011-09-01

    Peer-reviewed journal articles (n=1068) were used to gather instrumental color measurement information in meat science research. The majority of articles, published in 10 peer-reviewed journals, originated from European countries (44.8%) and North America (38.5%). The predominant species was pork (44.2%), and most researchers used Minolta (60.0%) over Hunter (31.6%) colorimeters. Much of the research was done using illuminant D65 (32.3%); nevertheless, almost half (48.9%) of the articles did not report the illuminant. Moreover, a majority of the articles did not report aperture size (73.6%) or the number of readings per sample (52.4%). Many factors influence meat color, and a considerable proportion of the peer-reviewed, published research articles failed to include information necessary to replicate and/or interpret instrumental color results; therefore, a standardized set of minimum reportable parameters for meat color evaluation should be identified. Copyright © 2011 Elsevier Ltd. All rights reserved.

  2. High-dynamic range imaging techniques based on both color-separation algorithms used in conventional graphic arts and the human visual perception modeling

    Science.gov (United States)

    Lo, Mei-Chun; Hsieh, Tsung-Hsien; Perng, Ruey-Kuen; Chen, Jiong-Qiao

    2010-01-01

    The aim of this research is to derive illuminant-independent type of HDR imaging modules which can optimally multispectrally reconstruct of every color concerned in high-dynamic-range of original images for preferable cross-media color reproduction applications. Each module, based on either of broadband and multispectral approach, would be incorporated models of perceptual HDR tone-mapping, device characterization. In this study, an xvYCC format of HDR digital camera was used to capture HDR scene images for test. A tone-mapping module was derived based on a multiscale representation of the human visual system and used equations similar to a photoreceptor adaptation equation, proposed by Michaelis-Menten. Additionally, an adaptive bilateral type of gamut mapping algorithm, using approach of a multiple conversing-points (previously derived), was incorporated with or without adaptive Un-sharp Masking (USM) to carry out the optimization of HDR image rendering. An LCD with standard color space of Adobe RGB (D65) was used as a soft-proofing platform to display/represent HDR original RGB images, and also evaluate both renditionquality and prediction-performance of modules derived. Also, another LCD with standard color space of sRGB was used to test gamut-mapping algorithms, used to be integrated with tone-mapping module derived.

  3. The Impact of Variation in Foliar Constituents of Sunflower on Development and Reproduction of Diacrisia casignetum Kollar (Lepidoptera: Arctiidae

    Directory of Open Access Journals (Sweden)

    Nayan Roy

    2012-01-01

    Full Text Available Effects of feeding on young, mature, and senescent sunflower leaves were studied under laboratory conditions (27 ± 0.5°C, 12L : 12D, 65±5% RH to evaluate the impact of variation of nutrients on larval food utilization efficiency, larval and pupal development and survival, longevity, and fecundity of Diacrisia casignetum Kollar. The growth rate, which is the ratio between the dry weight gain of insect and duration of experimental period, of D. casignetum was in the order of mature leaf > young leaf > senescent leaf of sunflower. This was correlated with nutrient constituents of three kinds of sunflower leaves, which was measured by various biochemical analyses described elsewhere in the text. Total carbohydrates, proteins, lipids, nitrogen, amino acids, and water content are in greater amount in mature leaves when compared to young and senescent leaves, whereas phenol content was highest in young leaves than mature leaves. Hence, higher amount of total carbohydrates, proteins, lipids, nitrogen, amino acids including water and lower amount of total phenol content in mature leaves have influenced higher growth rate, less developmental time, and higher fecundity of D. casignetum.

  4. Effect of crude saponins from Gaultheria trichophylla extract on growth inhibition in human colorectal cancer cells

    Directory of Open Access Journals (Sweden)

    Fiaz Alam

    2015-03-01

    Full Text Available The genus Gaultheria also comprised of species with reported cytotoxic activities. Current research work was carried out to evaluate G. trichophylla crude extract and respective saponins fraction against human colorectal cancer cell line (Caco-2 based on cell viability assays. Caco-2 cells treated with the crude extract showed significant growth inhibition (p< 0.001 in a dose dependent manner with apparent IC50 value of 200 μg/mL and 100 μg/mL in MTT and NRU assays respectively. The fractioned crude saponins showed an enhanced response and inhibited the growth of Caco-2 by 93.6 and 97.4% in MTT and NRU assays respectively, with compared to actinomycin-D (65%. The DAPI staining of cell treated with crude saponins observed under confocal microscope showed shrunken nuclei with apparent nuclear fragmentation and chromatin condensation indicating apoptosis mode of cell death. The study exhibited that the G. Trichophylla saponins induced apoptosis of Caco-2 cell lines. This study provides new evidences to further explore this plant for the novel targets in anticancer drug development.

  5. An eco-friendly dyeing of woolen yarn by Terminalia chebula extract with evaluations of kinetic and adsorption characteristics.

    Science.gov (United States)

    Shabbir, Mohd; Rather, Luqman Jameel; Shahid-Ul-Islam; Bukhari, Mohd Nadeem; Shahid, Mohd; Ali Khan, Mohd; Mohammad, Faqeer

    2016-05-01

    In the present study Terminalia chebula was used as an eco-friendly natural colorant for sustainable textile coloration of woolen yarn with primary emphasis on thermodynamic and kinetic adsorption aspects of dyeing processes. Polyphenols and ellagitannins are the main coloring components of the dye extract. Assessment of the effect of pH on dye adsorption showed an increase in adsorption capacity with decreasing pH. Effect of temperature on dye adsorption showed 80 °C as optimum temperature for wool dyeing with T. chebula dye extract. Two kinetic equations, namely pseudo first-order and pseudo second-order equations, were employed to investigate the adsorption rates. Pseudo second-order model provided the best fit (R (2) = 0.9908) to the experimental data. The equilibrium adsorption data were fitted by Freundlich and Langmuir isotherm models. The adsorption behavior accorded well (R (2) = 0.9937) with Langmuir isotherm model. Variety of eco-friendly and sustainable shades were developed in combination with small amount of metallic mordants and assessed in terms of colorimetric (CIEL(∗) a (∗) b (∗) and K/S) properties measured using spectrophotometer under D65 illuminant (10° standard observer). The fastness properties of dyed woolen yarn against light, washing, dry and wet rubbing were also evaluated.

  6. Imaging tristimulus colorimeter for the evaluation of color in printed textiles

    Science.gov (United States)

    Hunt, Martin A.; Goddard, James S., Jr.; Hylton, Kathy W.; Karnowski, Thomas P.; Richards, Roger K.; Simpson, Marc L.; Tobin, Kenneth W., Jr.; Treece, Dale A.

    1999-03-01

    The high-speed production of textiles with complicated printed patterns presents a difficult problem for a colorimetric measurement system. Accurate assessment of product quality requires a repeatable measurement using a standard color space, such as CIELAB, and the use of a perceptually based color difference formula, e.g. (Delta) ECMC color difference formula. Image based color sensors used for on-line measurement are not colorimetric by nature and require a non-linear transformation of the component colors based on the spectral properties of the incident illumination, imaging sensor, and the actual textile color. This research and development effort describes a benchtop, proof-of-principle system that implements a projection onto convex sets (POCS) algorithm for mapping component color measurements to standard tristimulus values and incorporates structural and color based segmentation for improved precision and accuracy. The POCS algorithm consists of determining the closed convex sets that describe the constraints on the reconstruction of the true tristimulus values based on the measured imperfect values. We show that using a simulated D65 standard illuminant, commercial filters and a CCD camera, accurate (under perceptibility limits) per-region based (Delta) ECMC values can be measured on real textile samples.

  7. An eco-friendly dyeing of woolen yarn by Terminalia chebula extract with evaluations of kinetic and adsorption characteristics

    Science.gov (United States)

    Shabbir, Mohd; Rather, Luqman Jameel; Shahid-ul-Islam; Bukhari, Mohd Nadeem; Shahid, Mohd; Ali Khan, Mohd; Mohammad, Faqeer

    2016-01-01

    In the present study Terminalia chebula was used as an eco-friendly natural colorant for sustainable textile coloration of woolen yarn with primary emphasis on thermodynamic and kinetic adsorption aspects of dyeing processes. Polyphenols and ellagitannins are the main coloring components of the dye extract. Assessment of the effect of pH on dye adsorption showed an increase in adsorption capacity with decreasing pH. Effect of temperature on dye adsorption showed 80 °C as optimum temperature for wool dyeing with T. chebula dye extract. Two kinetic equations, namely pseudo first-order and pseudo second-order equations, were employed to investigate the adsorption rates. Pseudo second-order model provided the best fit (R2 = 0.9908) to the experimental data. The equilibrium adsorption data were fitted by Freundlich and Langmuir isotherm models. The adsorption behavior accorded well (R2 = 0.9937) with Langmuir isotherm model. Variety of eco-friendly and sustainable shades were developed in combination with small amount of metallic mordants and assessed in terms of colorimetric (CIEL∗a∗b∗ and K/S) properties measured using spectrophotometer under D65 illuminant (10° standard observer). The fastness properties of dyed woolen yarn against light, washing, dry and wet rubbing were also evaluated. PMID:27222752

  8. On the X-ray emitting boundary layer of the dwarf nova VW Hydri

    International Nuclear Information System (INIS)

    Mauche, C.W.; Wade, R.A.; Polidan, R.S.; Van der woerd, H.; Paerels, F.B.S.

    1991-01-01

    The temperature and luminosity of the boundary layer of VW Hyi are constrained to kT(BL) of about 10.5 eV, and L(BL) of about 6 x 10 to the 32nd (d/65 pc)squared ergs/sec. This is based on Voyager far- and extreme-ultraviolet spectrophotometry and a measurement of the column density of neutral hydrogen, combined with Exosat LE filter observations. Results are compared with the accretion-disk luminosity found by Polidan et al. (1990) using concurrent optical, IUE, and Voyager spectrophotometric observations. The value of zeta is found to be about 0.04, although theoretical predictions show comparable luminosities at the boundary layer and the accretion disk - zeta is identical to L(BL)/L(disk), which is about 1 - unless the white dwarf rotates very rapidly. Severe contamination of filter observations due to light from the inner accretion disk is also found. This contamination had previously been understood as a result of the luminous ultrasoft boundary layer. 21 refs

  9. Mass change and motion of a scalar charge in cosmological spacetimes

    International Nuclear Information System (INIS)

    Haas, Roland; Poisson, Eric

    2005-01-01

    Continuing previous work reported in an earlier paper (Burko, Harte and Poisson 2002 Phys. Rev. D 65 124006), we calculate the self-force acting on a point scalar charge in a wide class of cosmological spacetimes. The self-force produces two types of effect. The first is a time-changing inertial mass, and this is calculated exactly for a particle at rest relative to the cosmological fluid. We show that for certain cosmological models, the mass decreases and then increases back to its original value. For all other models except de Sitter spacetime, the mass is restored only to a fraction of its original value. For de Sitter spacetime the mass steadily decreases. The second effect is a deviation relative to geodesic motion, and we calculate this for a charge that moves slowly relative to the dust in a matter-dominated cosmology. We show that the net effect of the self-force is to push on the particle. We show that this is not an artefact of the scalar theory: the electromagnetic self-force acting on an electrically charged particle also pushes on the particle. The paper concludes with a demonstration that the pushing effect can also occur in the context of slow-motion electrodynamics in flat spacetime

  10. Testing the effectiveness of exercise videogame bikes among families in the home-setting: a pilot study.

    Science.gov (United States)

    Mark, Rachel S; Rhodes, Ryan E

    2013-02-01

    Interactive stationary bikes provide positive affective experiences and physiological benefits; however, research is limited. This study compared usage of GameBikes to traditional stationary bikes among families in the home following a 6-week randomized, controlled trial design. Parents completed questionnaires featuring constructs of the theory of planned behavior (TPB). Usage was tracked by all family members and belief elicitation with GameBike families followed the trial. Usage across the trial was significantly different for children in favor of the GameBike group (t36 = 2.61, P = .01, d = .85). No differences were identified for parents. Significant time effects for parents' (F5,48 = 5.07, P < .01; η2 = .35) and children's (F5,32 = 8.24, P < .01; η2 = .56) usage were found with declines across 6 weeks. Affective attitude was the only significant TPB variable between groups at both time one (t57 = 2.53, P = .01; d = .65) and follow-up (t52 = 2.70, P = .01; d = .74) in favor of the GameBike group. Elicited beliefs were primarily affective-and control-based. The results provide support for use of interactive video games to augment current PA initiatives. Larger-scale trials with longer durations are warranted.

  11. Usability of Calibrating Monitor for Soft Proof According to CIE CAM02 Colour Appearance Model

    Directory of Open Access Journals (Sweden)

    Dragoljub Novakovic

    2010-06-01

    Full Text Available Colour appearance models describe viewing conditions and enable simulating appearance of colours under different illuminants and illumination levels according to human perception. Since it is possible to predict how colour would look like when different illuminants are used, colour appearance models are incorporated in some monitor profiling software. Owing to these software, tone reproduction curve can be defined by taking into consideration viewing condition in which display is observed. In this work assessment of CIE CAM02 colour appearance model usage at calibrating LCD monitor for soft proof was tested in order to determine which tone reproduction curve enables better reproduction of colour. Luminance level was kept constant, whereas tone reproduction curves determined by gamma values and by parameters of CIE CAM02 model were varied. Testing was conducted in case where physical print reference is observed under illuminant which has colour temperature according to iso standard for soft-proofing (D50 and also for illuminants D65.  Based on the results of calibrations assessment, subjective and objective assessment of created profiles, as well as on the perceptual test carried out on human observers, differences in image display were defined and conclusions of the adequacy of CAM02 usage at monitor calibration for each of the viewing conditions reached.

  12. Effects of Display Gamma and Illuminant on the Appearance of Colours Viewed on LCD Monitors

    Directory of Open Access Journals (Sweden)

    Dragoljub Novakovic

    2009-11-01

    Full Text Available The CIECAM02 colour appearance model was developed to allow prediction of accurate colour appearance under various viewing conditions. In this study, a software module, based on mathematical transformations of the CIECAM02 model, was designed and implemented. Unlike the previous software modules, which were allowing use of only a limited choice of common standardized icc display profiles, the developed module also allows the use of optimized profiles created by the user. This paper presents prediction of the appearance of test images with assigned different display profiles after changing illuminant. The two used optimized profiles, created by software characterization of specific lcd display, have a different display gamma value (1.8 and 2.2.  It is observed that, after changing the initial cie D50 to a higher colour temperature illuminant (D65,  the colours of  images will be shifted to the blue hues, and, in the case of illuminant temperature less than D50 (A and F11,  to yellow hues. It is also observed that the intensity of colour shifts in the simulated images with associated profiles which have different gamma value will be significantly different, which implies that the icc display profile and display gamma value have the great impact on the prediction of the accurate colour appearance under various viewing conditions.

  13. Isolation and molecular characterization of dTnp1, a mobile and defective transposable element of Nicotiana plumbaginifolia.

    Science.gov (United States)

    Meyer, C; Pouteau, S; Rouzé, P; Caboche, M

    1994-01-01

    By Northern blot analysis of nitrate reductase-deficient mutants of Nicotiana plumbaginifolia, we identified a mutant (mutant D65), obtained after gamma-ray irradiation of protoplasts, which contained an insertion sequence in the nitrate reductase (NR) mRNA. This insertion sequence was localized by polymerase chain reaction (PCR) in the first exon of NR and was also shown to be present in the NR gene. The mutant gene contained a 565 bp insertion sequence that exhibits the sequence characteristics of a transposable element, which was thus named dTnp1. The dTnp1 element has 14 bp terminal inverted repeats and is flanked by an 8-bp target site duplication generated upon transposition. These inverted repeats have significant sequence homology with those of other transposable elements. Judging by its size and the absence of a long open reading frame, dTnp1 appears to represent a defective, although mobile, transposable element. The octamer motif TTTAGGCC was found several times in direct orientation near the 5' and 3' ends of dTnp1 together with a perfect palindrome located after the 5' inverted repeat. Southern blot analysis using an internal probe of dTnp1 suggested that this element occurs as a single copy in the genome of N. plumbaginifolia. It is also present in N. tabacum, but absent in tomato or petunia. The dTnp1 element is therefore of potential use for gene tagging in Nicotiana species.

  14. Influence of opalescence and fluorescence properties on the light transmittance of resin composite as a function of wavelength.

    Science.gov (United States)

    Lee, Yong-Keun; Powers, John M

    2006-10-01

    To determine the influence of opalescence and fluorescence properties on the light transmittance of resin composites as a function of wavelength (410-750 nm). Spectral distribution of seven resin composites of A2 shade was measured according to the CIELAB color scale relative to the standard illuminant D65 in the reflectance and transmittance modes. Opalescence spectrum (OPS) was calculated as the subtraction spectrum (i.e., the spectrum measured in the transmittance mode subtracted at each wavelength from the spectrum measured in the reflectance mode). UV component of the illuminant was included and excluded to calculate the fluorescence spectrum (FLR and FLT in the reflectance and transmittance mode, respectively). Contrast ratio (CR) was calculated as the ratio of reflectance over a black background and over a white background. The total transmittance spectral distribution (TSD) value was used as the parameter to indicate masking ability of the resin composites over background color. Multiple regression analyses were performed among TSD and other optical parameters at the significance level of 0.05. In all the resin composites and wavelength range, correlation between CR and TSD was very high (r = -0.99). Correlations between each parameters varied by the wavelength range of fluorescence (410-500 nm) and no-fluorescence (510-750 nm). Correlation between OPS and TSD varied by the wavelength range (r = -0.86 to -0.94, Popalescence and fluorescence of resin composite varied by the wavelength.

  15. Effects of surface treatments on the translucency, opalescence, and surface texture of dental monolithic zirconia ceramics.

    Science.gov (United States)

    Kim, Hee-Kyung; Kim, Sung-Hun; Lee, Jai-Bong; Ha, Seung-Ryong

    2016-06-01

    Surface polishing or glazing may increase the appearance of depth of monolithic zirconia restorations. The purpose of this in vitro study was to investigate the effects of surface treatments on the translucency, opalescence, and surface texture of dental monolithic zirconia ceramics. Forty-five monolithic zirconia specimens (16.3×16.4×2.0 mm) were divided into groups I to V, according to the number of colorings each received. Each group was then divided into 3 subgroups (n=3) according to the surface treatment: N=no treatment; P=polished; and G=glazed. CIElab color coordinates were obtained relative to D65 on a reflection spectrophotometer. The translucency parameter (TP) and opalescence parameter (OP) were calculated. One specimen per subgroups I and V was selected for evaluation of surface roughness (Ra) and was examined with scanning electron microscopy (SEM). Data were analyzed with 2-way ANOVA and pairwise comparisons (α=.05). Statistical powers were verified to evaluate results (α=.05). The interaction effects of surface treatments combined with the number of colorings were significant for TP, OP, and Ra (P.05), whereas glazing significantly decreased OP and Ra in most groups. SEM images demonstrated that surface treatments affected the surface texture of monolithic zirconia ceramics. Surface treatments combined with coloring strongly affect the surface texture of dental monolithic zirconia ceramics. Copyright © 2016 Editorial Council for the Journal of Prosthetic Dentistry. Published by Elsevier Inc. All rights reserved.

  16. Consumer visual appraisal and shelf life of leg chops from suckling kids raised with natural milk or milk replacer.

    Science.gov (United States)

    Ripoll, Guillermo; Alcalde, María J; Argüello, Anastasio; Córdoba, María G; Panea, Begoña

    2018-05-01

    The use of milk replacers to feed suckling kids could affect the shelf life and appearance of the meat. Leg chops were evaluated by consumers and the instrumental color was measured. A machine learning algorithm was used to relate them. The aim of this experiment was to study the shelf life of the meat of kids reared with dam's milk or milk replacers and to ascertain which illuminant and instrumental color variables are used by consumers as criteria to evaluate that visual appraisal. Meat from kids reared with milk replacers was more valuable and had a longer shelf life than meat from kids reared with natural milk. Consumers used the color of the whole surface of the leg chop to assess the appearance of meat. Lightness and hue angle were the prime cues used to evaluate the appearance of meat. Illuminant D65 was more useful for relating the visual appraisal with the instrumental color using a machine learning algorithm. The machine learning algorithms showed that the underlying rules used by consumers to evaluate the appearance of suckling kid meat are not at all linear and can be computationally schematized into a simple algorithm. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  17. INFLUENCE OF MILK FAT IN THE RESISTANCE OF Mycobacterium fortuitum TO SLOW PASTEURIZATION

    Directory of Open Access Journals (Sweden)

    Karina Ramirez Starikoff

    2016-01-01

    Full Text Available ortuitum. Milk samples were divided into two portions, whole and skimmed, each part was inoculated with M. fortuitum and then distributed in tubes for quantification of the agent during pasteurization, in a water bath. As samples were diluted and plated on Lowenstein-Jensen (37 °C/5 days, the count results were expressed as log10 CFU/mL. The heat treatment reduced 4.4 log10 CFU/mL for goat whole milk (2.8% fat, 4.9 log10 CFU/mL for skim goat milk (0.3%, 3.9 log10 CFU/ml for whole bovine milk (5.9%, and 5.4 log10 CFU/mL for skim bovine milk (0.2%, without significant difference, possibly because of the low number of samples. Values of D65 °C were, respectively, 10.51 minutes, 8.61 minutes, 18.02 minutes, and 7.82 minutes and the low R2 value of the straight line equations indicated that other factors, in addition to the ones studied, influenced the heat death of the agent. The results suggest a trend of influence by fat milk, and by the animal species on the decay rate of M. fortuitum, and that pasteurization was less effective over M. fortuitum in whole bovine milk. Keywords: fat content;

  18. Tunable white light source for medical applications

    Science.gov (United States)

    Blaszczak, Urszula J.; Gryko, Lukasz; Zajac, Andrzej

    2017-08-01

    Development of light-emitting diodes has brought new possibilities in many applications, especially in terms of flexible adjustment of light spectra. This feature is very useful in construction of many devices, for example for medical diagnosis and treatment. It was proved, that in some cases LEDs can easily replace lasers during therapy of cancer without reduction of efficiency of this process. On the other hand during diagnosis process LED-based constructions can provide unique ability to adjust the color temperature of the output light while maintaining high color rendering. It allows for optimum surface contrast and enhanced tissue differentiation at the operator site. In the paper we describe the construction of the tunable LED-based source designed for application in endoscopy. It was optimized from the point of view of the color rendition for 5 different correlated color temperatures (illuminant A, D55, D65, 3500K and 4500K) with the restriction of very high (>90) values of general and specific color rendering indexes (according to Ra method). The source is composed of 13 light-emitting diodes from visible region mounted on the common radiator and controlled by dedicated system. Spectra of the components are mixed and the spectra of output light is analyzed. On the basis of obtained spectra colorimetric parameters are calculated and compared with the results of theoretical analysis.

  19. Persistent topological features of dynamical systems

    Energy Technology Data Exchange (ETDEWEB)

    Maletić, Slobodan, E-mail: slobodan@hitsz.edu.cn [Shenzhen Graduate School, Harbin Institute of Technology, Shenzhen (China); Institute of Nuclear Sciences Vinča, University of Belgrade, Belgrade (Serbia); Zhao, Yi, E-mail: zhao.yi@hitsz.edu.cn [Shenzhen Graduate School, Harbin Institute of Technology, Shenzhen (China); Rajković, Milan, E-mail: milanr@vinca.rs [Institute of Nuclear Sciences Vinča, University of Belgrade, Belgrade (Serbia)

    2016-05-15

    Inspired by an early work of Muldoon et al., Physica D 65, 1–16 (1993), we present a general method for constructing simplicial complex from observed time series of dynamical systems based on the delay coordinate reconstruction procedure. The obtained simplicial complex preserves all pertinent topological features of the reconstructed phase space, and it may be analyzed from topological, combinatorial, and algebraic aspects. In focus of this study is the computation of homology of the invariant set of some well known dynamical systems that display chaotic behavior. Persistent homology of simplicial complex and its relationship with the embedding dimensions are examined by studying the lifetime of topological features and topological noise. The consistency of topological properties for different dynamic regimes and embedding dimensions is examined. The obtained results shed new light on the topological properties of the reconstructed phase space and open up new possibilities for application of advanced topological methods. The method presented here may be used as a generic method for constructing simplicial complex from a scalar time series that has a number of advantages compared to the mapping of the same time series to a complex network.

  20. A non-classical view of the modulation of mineral precipitation by organic additives

    Science.gov (United States)

    Ruiz-Agudo, Encarnacion; Ruiz-Agudo, Cristina; Burgos-Cara, Alejandro; Putnis, Christine; Rodriguez-Navarro, Carlos; Putnis, Andrew

    2016-04-01

    inhibit the nucleation of solid phases. These effects are linked to the influence of these molecules on polymorph selection. As well, these additives can affect non-classical growth by oriented assembly of nanoparticles. REFERENCES Rodriguez-Navarro, C., Kudłacz, K., Cizer, Ö., Ruiz-Agudo, E., 2015. Formation of amorphous calcium carbonate and its transformation into mesostructured calcite. CrystEngComm 17 (1), 58-72. Ruiz Agudo, C; Ruiz Agudo, E; Putnis, C.V.; Putnis, A., 2015. Mechanistic principles of barite formation: from nanoparticles to micron-sized crystals. Crystal Growth & Design 15, 3724-3733. Verch, A., Gebauer, D., Antonietti, M., Cölfen, H., 2011. How to control the scaling of CaCO3: a "fingerprinting technique" to classify additives. Physical chemistry chemical physics: PCCP 13 (37), 16811-16820.

  1. Crystal structures of NiSO4·9H2O and NiSO4·8H2O: magnetic properties, stability with respect to morenosite (NiSO4·7H2O), the solid-solution series (Mg x Ni1-x )SO4·9H2O

    Science.gov (United States)

    Fortes, A. D.; Knight, K. S.; Gibbs, A. S.; Wood, I. G.

    2018-02-01

    Since being discovered initially in mixed-cation systems, a method of forming end-member NiSO4·9H2O and NiSO4·8H2O has been found. We have obtained powder diffraction data from protonated analogues (with X-rays) and deuterated analogues (using neutrons) of these compounds over a range of temperatures, allowing us to determine their crystal structures—including all H-atoms—and to characterise the transitions on warming from 220 to 278 K; glass → 9-hydrate → 8-hydrate + ice → 7-hydrate + ice → partial melt (7-hydrate + liquid). NiSO4·8D2O is triclinic, space-group P\\bar {1} , Z = 2, with unit cell parameters at 150 K, a = 6.12463(8) Å, b = 6.8401(1) Å, c = 12.5339(2) Å, α = 92.846(1)°, β = 97.822(1)°, γ = 96.627(1)° and V = 515.58(1) Å3. The structure consists of two symmetry-inequivalent Ni(D2O)6 octahedra on sites of \\bar {1} symmetry. These are directly joined by a water-water H-bond to form chains of octahedra parallel with the c-axis at x = 0. Two interstitial water molecules serve both to bridge the Ni(D2O)6 octahedral chains in the b-c plane and also to connect with the SO4 2- tetrahedral oxyanion. These tetrahedra are linked by the two interstitial water molecules in a reticular motif to form sheets perpendicular to c. NiSO4·9D2O is monoclinic, space-group P21/c, Z = 4, with unit-cell parameters at 150 K, a = 6.69739(6) Å, b = 11.8628(1) Å, c = 14.5667(1) Å, β = 94.9739(8)° and V = 1152.96(1) Å3. The structure is isotypic with the Mg analogue described elsewhere (Fortes et al., Acta Cryst B 73:47‒64, 2017b). It shares the motif of H-bonded octahedral chains with NiSO4·8D2O, although in the enneahydrate these run parallel with the b-axis at x = 0. Three interstitial water molecules bridge the Ni(D2O)6 octahedra to the SO4 2- tetrahedral oxyanion. The tetrahedra sit at x ≈ 0.5 and are linked by two of the three interstitial water molecules in a pentagonal motif to form ribbons parallel with b. A solid-solution series

  2. PREFACE: Special issue: Proceedings of the Joint 19th AIRAPT and 41st EHPRG International Conference on High Pressure Science and Technology (Bordeaux, 7--11 July 2003)

    Science.gov (United States)

    Demazeau, Gérard

    2004-04-01

    , and was also by any measure a scientific success, with innumerable questions and discussions among this diverse group, and the scholarly contributions in this volume. We thank the participants, and Dr Richard Palmer, the Publisher of Journal of Physics: Condensed Matter and his staff for working to make this volume appear very quickly, thereby increasing the value of the papers to the community. We would also thank the Office of the vice-president for research at Université de Montréal, the Department of Physics and Astronomy at Arizona State University, the Department of Physics and Astronomy at Ohio University and the Canada Research Chair Program for financial assistance that made the meeting more enjoyable. We were both pleased to be part of this delightful occasion, and wish to take this last opportunity to wish Mike a happy birthday, and urge him to even greater achievements in coming years. Bibliography [1] Weaire D and Thorpe M F 1971 Electronic Properties of an Amorphous Solid: I. A Simple Tight Binding Theory Phys. Rev. B 4 2508--20 [2] Thorpe M F 1983 Continuous Deformations in Random Networks J. Non-Cryst. Solids 57 355-70 [3] Jacobs D J, Rader A J, Kuhn L A and Thorpe M F 2001 Protein Flexibilty Predictions using Graph Theory Proteins 44 150-65

  3. Barite formation in the presence of a commercial copolymer

    Science.gov (United States)

    Ruiz-Agudo, Cristina; Putnis, Christine; Ruiz-Agudo, Encarnacion; Putnis, Andrew

    2015-04-01

    early stages of barite precipitation in the presence and absence of this copolymer. With this purpose, barite was precipitated by mixing of BaCl2 and Na2SO4 solutions (with copolymer previously added to the sulphate solution). The process was quenched with ethanol at different times and the particles obtained were observed ex-situ using TEM. According to our observations, the organic molecule seems to be incorporated into barite nanoparticles, hindering or delaying their recrystallization into micron-sized crystals and stabilizing barite mesocrystals. Benton,W.J.; Collins, I.R.; Grimsey, I.M.; Parkinson, G.M.; Rodger, S.A. Faraday Discussions 1993, 95, 281-297. L. Qi; H. Cölfen; M. Antonietti. Angew. Chem. Int. Ed. 2000, 39 (3), 604-607. Wang, T.; Coelfen, H. Langmuir 2006, 22, 8975-8985. Mavredaki, E.; Neville, A.; Sorbie, K. S. Cryst. Growth Des. 2011, 11, 4751-4758. Acknowledgement: C.R-A. acknowledges a Marie Curie Fellowship: EU ITN MINSC (Mineral Scale Formation, PITN-GA-2011-290040).

  4. Opal instability: a relationship between water and microstructure?

    Science.gov (United States)

    Chauviré, Boris; Thomas, Paul; Rondeau, Benjamin; Fritsch, Emmanuel

    2017-04-01

    instability. The identification of the main factors controlling the destabilization will lead to the development of a non-destructive method for the categorization of gem-stability, increasing confidence in this gemstone for dealers, cutters and the consumer. References Aguilar B., Fritsch E., Ostroumov M., Barreau A. (2004) Why do opal die? An investigation of destabilization by whitening. 32nd Inter. Geol. Congress, Florence, Italy, 20-28 Aôut. Poster. Aguilar Reyes B.O, Ostrooumov M., Fritsch E. (2005) Estudio mineralogico de la desestabilizacion de opalos mexicanos. Revista Mexicana de Ciencas Geologicas 22(3), 391-400. Paris M, Fritsch E, Aguilar Reyes BO (2007) 1H, 29Si and 27Al NMR study of the destabilization process of a paracrystalline opal from Mexico. J. Non Cryst. Solids 353, 1650-1656. Pearson G (1985) Role of Water in Cracking of Opal. The Aust. Gemol. 15, 435-445. Rondeau B., Fritsch E., Mazzero F., Gauthier J.-P. (2011) The craze for stability. InColor 18, 42-45.

  5. Stress-Induced Proton Disorder in Hydrous Ringwoodite

    Science.gov (United States)

    Koch-Müller, M.; Rhede, D.; Mrosko, M.; Speziale, S.; Schade, U.

    2008-12-01

    observed up to 30 GPa without any discontinuity and their pressure behaviour (dν/dP) can well be described by linear fits. Molecular vibrations are very sensitive to non-hydrostatic conditions and we interpret the disappearance of the OH-bands as a stress-induced proton disordering in hydrous ringwoodite due to the use of hard pressure transmiting media like CsI or argon without thermal annealing. Thus, our study cannot confirm the phase transition observed by Camorro Perez et al. (2006) in ringwoodite. But as they used Neon as pressure transmitting medium, which is known to become non-hydrostatic at pressure above 16 GPa (Bell and Mao, 1981) we argue that their observation of a sudden disappearance of the OH band may also be related to non-hydrostatic conditions. References Bell P.M. and Mao H.-K. (1981) Carnegie Inst. Wash Yrbk 80: 404-406. Camorro Perez E.M., Daniel I., Chervin J.-C., Dumas P., Bass J.D. and Inoue T. (2006) Phys. Chem. Minerals, 33, 502 - 510. Kudoh Y., Kuribayashi T., Mizohata H., Ohtani E., (2000) Phys. Chem. Mineral. 27, 474-479. Wittlinger J., Fischer R., Wener S., ScheiderJ., Schulz J. (1997) Acta Cryst B53, 745 - 749.

  6. Increasing the acceptance of internet-based mental health interventions in primary care patients with depressive symptoms. A randomized controlled trial.

    Science.gov (United States)

    Ebert, D D; Berking, M; Cuijpers, P; Lehr, D; Pörtner, M; Baumeister, H

    2015-05-01

    Internet-based interventions (IBI) are effective in treating depression. However, uptake rates in routine care are still limited. Hence, this study aimed to (1) assess the acceptance of IBIs in primary care patients with depressive symptoms and to (2) examine the effects of a brief acceptance facilitating intervention in the form of an informational video on patients' acceptance of IBIs. Primary care patients (N=128) with Minor or Major Depression were randomly assigned to an intervention (IG) or control group (CG). Patients in the IG were shown a brief informational video about IBIs before receiving a questionnaire that assessed their acceptance of IBIs and other secondary outcomes. Patients of the CG filled out the questionnaire immediately. Baseline acceptance of IBIs in the CG was high for 6.3%, moderate for 53.1% and low for 40.6% of patients. Acceptance of IBIs was significantly higher in the IG when compared to the CG (d=.71, 95%-CI:.09-2.91). Except for social influence and the general attitude towards psychological treatment, all secondary outcomes were also significantly improved (e.g. effort- (d=.40) and performance-expectancy: d=.65; knowledge about Internet interventions d=.35). Depression of the participants was only assessed using a self-report measure (PHQ-9). Primary care patients' acceptance of IBIs for depressive symptoms was low but could be increased significantly using a brief acceptance facilitating intervention on the basis of an informational video. Future studies should further examine the potential of acceptance facilitating interventions for patients and health care providers to exploit the public health impact of IBIs. Copyright © 2015 Elsevier B.V. All rights reserved.

  7. Influence of resin cement shade on the color and translucency of ceramic veneers

    Science.gov (United States)

    HERNANDES, Daiana Kelly Lopes; ARRAIS, Cesar Augusto Galvão; de LIMA, Erick; CESAR, Paulo Francisco; RODRIGUES, José Augusto

    2016-01-01

    ABSTRACT Objective This in vitro study evaluated the effect of two different shades of resin cement (RC- A1 and A3) layer on color change, translucency parameter (TP), and chroma of low (LT) and high (HT) translucent reinforced lithium disilicate ceramic laminates. Material and Methods One dual-cured RC (Variolink II, A1- and A3-shade, Ivoclar Vivadent) was applied to 1-mm thick ceramic discs to create thin RC films (100 µm thick) under the ceramics. The RC was exposed to light from a LED curing unit. Color change (ΔE) of ceramic discs was measured according to CIEL*a*b* system with a standard illuminant D65 in reflectance mode in a spectrophotometer, operating in the light range of 360-740 nm, equipped with an integrating sphere. The color difference between black (B) and white (W) background readings was used for TP analysis, while chroma was calculated by the formula C* ab=(a*2+b*2)½. ΔE of 3.3 was set as the threshold of clinically unacceptable. The results were evaluated by two-way ANOVA followed by Tukey's post hoc test. Results HT ceramics showed higher ΔE and higher TP than LT ceramics. A3-shade RC promoted higher ΔE than A1-shade cement, regardless of the ceramic translucency. No significant difference in TP was noted between ceramic discs with A1- and those with A3-shade cement. Ceramic with underlying RC showed lower TP than discs without RC. HT ceramics showed lower chroma than LT ceramics, regardless of the resin cement shade. The presence of A3-shade RC resulted in higher chroma than the presence of A1-shade RC. Conclusions Darker underlying RC layer promoted more pronounced changes in ceramic translucency, chroma, and shade of high translucent ceramic veneers. These differences may not be clinically differentiable. PMID:27556211

  8. Patterns of late embryonic and fetal mortality and association with several factors in sheep.

    Science.gov (United States)

    Dixon, A B; Knights, M; Winkler, J L; Marsh, D J; Pate, J L; Wilson, M E; Dailey, R A; Seidel, G; Inskeep, E K

    2007-05-01

    Embryonic and fetal mortality reduce lambing rates and litter sizes, thus contributing to economic losses in the sheep industry. In the current study, the timing of late embryonic and fetal loss in ewes and the factors with which these losses were associated were examined. Ewes lambing and lambs born were compared with pregnancy diagnosis and counts of embryos by ultrasonography near d 25, 45, 65, or 85 of gestation. Approximately 19.9% of the ewes experienced late embryonic loss, fetal loss, or both; and 21.2% of the embryos or fetuses were lost from d 25 to term. Potential offspring were lost throughout gestation; 3.7% of embryos from d 25 to 45, 4.3% of fetuses from d 45 to 65, 3.3% from d 65 to 85, and 11.5% from d 85 to parturition; thus, approximately 3 to 4% of the potential offspring were lost for each 20-d period of pregnancy beyond d 25. A greater proportion of ewes lost one (36.7%) rather than all (20.5% single; 3.8% multiple) embryos or fetuses. The patterns of loss were similar in ewes mated during the anestrous season and the transitional period and did not vary with service period within breeding season or method of synchronization of estrus. Late embryonic or fetal losses were not related to the temperature-humidity index. Maternal serum collected near d 25, 45, 65, or 85 of gestation was assayed for concentrations of progesterone, estradiol-17beta , and vascular endothelial growth factor (VEGF). The proportions of embryos or fetuses lost were associated with breed type (P progesterone (P progesterone at d 25 decreased below 2 ng/mL (P progesterone in maternal serum on d 25.

  9. Anisotropic evolution of 5D Friedmann-Robertson-Walker spacetime

    International Nuclear Information System (INIS)

    Middleton, Chad A.; Stanley, Ethan

    2011-01-01

    We examine the time evolution of the five-dimensional Einstein field equations subjected to a flat, anisotropic Robertson-Walker metric, where the 3D and higher-dimensional scale factors are allowed to dynamically evolve at different rates. By adopting equations of state relating the 3D and higher-dimensional pressures to the density, we obtain an exact expression relating the higher-dimensional scale factor to a function of the 3D scale factor. This relation allows us to write the Friedmann-Robertson-Walker field equations exclusively in terms of the 3D scale factor, thus yielding a set of 4D effective Friedmann-Robertson-Walker field equations. We examine the effective field equations in the general case and obtain an exact expression relating a function of the 3D scale factor to the time. This expression involves a hypergeometric function and cannot, in general, be inverted to yield an analytical expression for the 3D scale factor as a function of time. When the hypergeometric function is expanded for small and large arguments, we obtain a generalized treatment of the dynamical compactification scenario of Mohammedi [Phys. Rev. D 65, 104018 (2002)] and the 5D vacuum solution of Chodos and Detweiler [Phys. Rev. D 21, 2167 (1980)], respectively. By expanding the hypergeometric function near a branch point, we obtain the perturbative solution for the 3D scale factor in the small time regime. This solution exhibits accelerated expansion, which, remarkably, is independent of the value of the 4D equation of state parameter w. This early-time epoch of accelerated expansion arises naturally out of the anisotropic evolution of 5D spacetime when the pressure in the extra dimension is negative and offers a possible alternative to scalar field inflationary theory.

  10. Health-related quality of life, work productivity, and indirect costs among patients with irritable bowel syndrome with diarrhea.

    Science.gov (United States)

    Buono, Jessica L; Carson, Robyn T; Flores, Natalia M

    2017-02-14

    Irritable bowel syndrome (IBS) affects 10-15% of adults in the US, and is associated with significant impairment in health-related quality of life (HRQoL); however, information specific to the diarrhea subtype (IBS-D) is lacking. We assessed the impact of IBS-D on HRQoL, work productivity, and daily activities, and the associated indirect costs, among a sample of the US population. Respondents (≥18 years) from the 2012 US National Health and Wellness Survey who reported an IBS-D diagnosis by a physician or symptoms consistent with Rome II criteria for IBS-D were identified as having IBS-D. Controls included respondents without IBS-D or inflammatory bowel disease. HRQoL was assessed via the Short Form 36 Health Survey version 2 questionnaire and summarized into Mental and Physical Component Summary (MCS; PCS) scores and a Short Form-6 dimension (SF-6D) utility score. Work and activity impairment were assessed via the Work Productivity and Activity Impairment Questionnaire: General Health version (WPAI:GH), which measures absenteeism, presenteeism, overall work productivity loss, and daily activity impairment. Indirect costs were calculated using unit cost data from the Bureau of Labor Statistics and variables from the WPAI:GH. Generalized linear models were used to examine differences in health outcomes between respondents with IBS-D and controls, controlling for demographic and health characteristics. In total, 66,491 respondents (1102 IBS-D; 65,389 controls) were analyzed. Mean age was 48.7 years; 50% were female. Compared with controls, the IBS-D cohort reported significantly lower HRQoL (mean MCS: 45.16 vs. 49.48; p work productivity loss (20.7% vs. 13.2%; p work and daily activities, and higher indirect costs, imposing a substantial burden on patients and employers. These findings suggest a significant unmet need exists for effective IBS-D treatments.

  11. Influence of resin cement shade on the color and translucency of ceramic veneers

    Directory of Open Access Journals (Sweden)

    Daiana Kelly Lopes HERNANDES

    Full Text Available ABSTRACT Objective This in vitro study evaluated the effect of two different shades of resin cement (RC- A1 and A3 layer on color change, translucency parameter (TP, and chroma of low (LT and high (HT translucent reinforced lithium disilicate ceramic laminates. Material and Methods One dual-cured RC (Variolink II, A1- and A3-shade, Ivoclar Vivadent was applied to 1-mm thick ceramic discs to create thin RC films (100 µm thick under the ceramics. The RC was exposed to light from a LED curing unit. Color change (ΔE of ceramic discs was measured according to CIEL*a*b* system with a standard illuminant D65 in reflectance mode in a spectrophotometer, operating in the light range of 360-740 nm, equipped with an integrating sphere. The color difference between black (B and white (W background readings was used for TP analysis, while chroma was calculated by the formula C*ab=(a*2+b*2½. ΔE of 3.3 was set as the threshold of clinically unacceptable. The results were evaluated by two-way ANOVA followed by Tukey's post hoc test. Results HT ceramics showed higher ΔE and higher TP than LT ceramics. A3-shade RC promoted higher ΔE than A1-shade cement, regardless of the ceramic translucency. No significant difference in TP was noted between ceramic discs with A1- and those with A3-shade cement. Ceramic with underlying RC showed lower TP than discs without RC. HT ceramics showed lower chroma than LT ceramics, regardless of the resin cement shade. The presence of A3-shade RC resulted in higher chroma than the presence of A1-shade RC. Conclusions Darker underlying RC layer promoted more pronounced changes in ceramic translucency, chroma, and shade of high translucent ceramic veneers. These differences may not be clinically differentiable.

  12. Relative translucency of six all-ceramic systems. Part I: core materials.

    Science.gov (United States)

    Heffernan, Michael J; Aquilino, Steven A; Diaz-Arnold, Ana M; Haselton, Debra R; Stanford, Clark M; Vargas, Marcos A

    2002-07-01

    All-ceramic restorations have been advocated for superior esthetics. Various materials have been used to improve ceramic core strength, but it is unclear whether they affect the opacity of all-ceramic systems. This study compared the translucency of 6 all-ceramic system core materials at clinically appropriate thicknesses. Disc specimens 13 mm in diameter and 0.49 +/- 0.01 mm in thickness were fabricated from the following materials (n = 5 per group): IPS Empress dentin, IPS Empress 2 dentin, In-Ceram Alumina core, In-Ceram Spinell core, In-Ceram Zirconia core, and Procera AllCeram core. Empress and Empress 2 dentin specimens also were fabricated and tested at a thickness of 0.77 +/- 0.02 mm (the manufacturer's recommended core thickness is 0.8 mm). A high-noble metal-ceramic alloy (Porc. 52 SF) served as the control, and Vitadur Alpha opaque dentin was used as a standard. Sample reflectance (ratio of the intensity of reflected light to that of the incident light) was measured with an integrating sphere attached to a spectrophotometer across the visible spectrum (380 to 700 nm); 0-degree illumination and diffuse viewing geometry were used. Contrast ratios were calculated from the luminous reflectance (Y) of the specimens with a black (Yb) and a white (Yw) backing to give Yb/Yw with CIE illuminant D65 and a 2-degree observer function (0.0 = transparent, 1.0 = opaque). One-way analysis of variance and Tukey's multiple-comparison test were used to analyze the data (P In-Ceram Spinell > Empress, Procera, Empress 2 > In-Ceram Alumina > In-Ceram Zirconia, 52 SF alloy.

  13. Preferred viewing distance and screen angle of electronic paper displays.

    Science.gov (United States)

    Shieh, Kong-King; Lee, Der-Song

    2007-09-01

    This study explored the viewing distance and screen angle for electronic paper (E-Paper) displays under various light sources, ambient illuminations, and character sizes. Data analysis showed that the mean viewing distance and screen angle were 495 mm and 123.7 degrees. The mean viewing distances for Kolin Chlorestic Liquid Crystal display was 500 mm, significantly longer than Sony electronic ink display, 491 mm. Screen angle for Kolin was 127.4 degrees, significantly greater than that of Sony, 120.0 degrees. Various light sources revealed no significant effect on viewing distances; nevertheless, they showed significant effect on screen angles. The screen angle for sunlight lamp (D65) was similar to that of fluorescent lamp (TL84), but greater than that of tungsten lamp (F). Ambient illumination and E-paper type had significant effects on viewing distance and screen angle. The higher the ambient illumination was, the longer the viewing distance and the lesser the screen angle. Character size had significant effect on viewing distances: the larger the character size, the longer the viewing distance. The results of this study indicated that the viewing distance for E-Paper was similar to that of visual display terminal (VDT) at around 500 mm, but greater than normal paper at about 360 mm. The mean screen angle was around 123.7 degrees, which in terms of viewing angle is 29.5 degrees below horizontal eye level. This result is similar to the general suggested viewing angle between 20 degrees and 50 degrees below the horizontal line of sight.

  14. A systematic examination of colour development in synthetic ultramarine according to historical methods.

    Directory of Open Access Journals (Sweden)

    Ian Hamerton

    Full Text Available A number of historical texts are investigated to ascertain the optimum conditions for the preparation of synthetic ultramarine, using preparative methods that would have been available to alchemists and colour chemists of the nineteenth century. The effect of varying the proportion of sulphur in the starting material on the colour of the final product is investigated. The optimum preparation involves heating a homogenised, pelletised mixture of kaolin (100 parts, sodium carbonate (100 parts, bitumen emulsion (or any 'sticky' carbon source (12 parts and sulphur (60 parts at 750°C for ca. 4 hours. At this stage the ingress of air should be limited. The sample is allowed to cool in the furnace to 500°C, the ingress of air is permitted and additional sulphur (30 parts is introduced before a second calcination step is undertaken at 500°C for two hours. The products obtained from the optimum synthesis have CIE ranges of x  = 0.2945-0.3125, y  = 0.2219-0.2617, Y  = 0.4257-0.4836, L* = 3.8455-4.3682, a*  = 4.2763-7.6943, b* = -7.6772-(-3.3033, L  = 3.8455-4.3682, C = 5.3964-10.8693, h = 315.0636-322.2562. The values are calculated using UV/visible near infrared spectra using Lazurite [1], under D65 illumination, and the 1931 2° observer.

  15. A STUDY OF LEARNING STYLE PREFERENCES OF ALL FEMALE STUDENTS IN UNIVERSITY LEVEL (A Case Study in one of Islamic University in Bandung

    Directory of Open Access Journals (Sweden)

    Siti Nuraeni Muhtar

    2015-12-01

    Full Text Available This research investigated students learning styles of all female students in University Level. The study involved 129 students in one of Islamic University in Bandung. The C.I.T.E Learning Styles Instrument by Joy Reid was used to identify 6 different kinds of Learning Styles. The research questions were as follows: (1 What are the learning styles  possessed by students?, (2 What are the dominant learning styles of Female Students in University Level?, and (3 How do those learning styles influence students’ level of study?.The data percentages show that most of students in each class have visual learning style by the percentage (A:65,21%, B:73,17%, C:66,67%, D:73,91%. The second highest numbers also happens to Kinesthetic learning style  (A:69,56%, B:48,78%, C:59,532%, D:65,22% and Individual learning style (A:73,91%, B:43,90%, C:47,62%, D:69,56%. From those data, it can be concluded that more than a half female students in that university are visual, kinesthetic and auditory learners. Tactile learnes are only between 40-50 % of students. And the least percentage of students are auditory and group learners. Based on the result, the learning styles of every class are different. The phenomena shows that there are no special kinds of learning styles that can determine level of study.         Keywords: learning style, visual, kinesthetic, auditory,  tactile

  16. Digital camera auto white balance based on color temperature estimation clustering

    Science.gov (United States)

    Zhang, Lei; Liu, Peng; Liu, Yuling; Yu, Feihong

    2010-11-01

    Auto white balance (AWB) is an important technique for digital cameras. Human vision system has the ability to recognize the original color of an object in a scene illuminated by a light source that has a different color temperature from D65-the standard sun light. However, recorded images or video clips, can only record the original information incident into the sensor. Therefore, those recorded will appear different from the real scene observed by the human. Auto white balance is a technique to solve this problem. Traditional methods such as gray world assumption, white point estimation, may fail for scenes with large color patches. In this paper, an AWB method based on color temperature estimation clustering is presented and discussed. First, the method gives a list of several lighting conditions that are common for daily life, which are represented by their color temperatures, and thresholds for each color temperature to determine whether a light source is this kind of illumination; second, an image to be white balanced are divided into N blocks (N is determined empirically). For each block, the gray world assumption method is used to calculate the color cast, which can be used to estimate the color temperature of that block. Third, each calculated color temperature are compared with the color temperatures in the given illumination list. If the color temperature of a block is not within any of the thresholds in the given list, that block is discarded. Fourth, the remaining blocks are given a majority selection, the color temperature having the most blocks are considered as the color temperature of the light source. Experimental results show that the proposed method works well for most commonly used light sources. The color casts are removed and the final images look natural.

  17. P1-13: Color Induction from Surround Color under Interocular Suppression

    Directory of Open Access Journals (Sweden)

    Ichiro Kuriki

    2012-10-01

    Full Text Available The effect of surround colors on color appearance is known to subserve color constancy in humans, but how multiple mechanisms in the visual system are involved in this effect is controversial. We used an interocular-suppression technique to examine how the effect occurs at the level higher than the interaction of binocular information. A test color chip (1.7 × 1.7 deg visual angle was presented in a static surround either with continuous-flash suppression in the dominant eye (CFS condition to make the surround inperceptible or without the suppression (no-CFS condition. The surround stimulus was either a Mondrian or a uniform field of the same mean chromaticity. Stimuli were simulated OSA color chips under red, white (D65, or green illuminant color and were presented on a CRT display. Unique yellows were measured by asking the subjects to judge whether the test stimulus appeared reddish or greenish. Two sizes of the surround stimuli (widths of 1 deg and 4 deg were used. Results showed significant shifts in unique yellow even under the CFS conditions, except for the 1 deg uniform-surround condition. Under the no-CFS condition, the shifts showed remarkable difference between subjects, except for the 4 deg Mondrian-surround condition. Interestingly, trends of the shifts showed high consistency within each subject, across conditions. These results indicate that mechanisms at both higher and lower levels than the neuronal site of interocular suppression are involved, and that the color shifts follow each subject's strategy in the higher-order mechanisms when only insufficient clues are available in the surround to estimate illuminant color.

  18. Relevant optical properties for direct restorative materials.

    Science.gov (United States)

    Pecho, Oscar E; Ghinea, Razvan; do Amaral, Erika A Navarro; Cardona, Juan C; Della Bona, Alvaro; Pérez, María M

    2016-05-01

    To evaluate relevant optical properties of esthetic direct restorative materials focusing on whitened and translucent shades. Enamel (E), body (B), dentin (D), translucent (T) and whitened (Wh) shades for E (WhE) and B (WhB) from a restorative system (Filtek Supreme XTE, 3M ESPE) were evaluated. Samples (1 mm thick) were prepared. Spectral reflectance (R%) and color coordinates (L*, a*, b*, C* and h°) were measured against black and white backgrounds, using a spectroradiometer, in a viewing booth, with CIE D65 illuminant and d/0° geometry. Scattering (S) and absorption (K) coefficients and transmittance (T%) were calculated using Kubelka-Munk's equations. Translucency (TP) and opalescence (OP) parameters and whiteness index (W*) were obtained from differences of CIELAB color coordinates. R%, S, K and T% curves from all shades were compared using VAF (Variance Accounting For) coefficient with Cauchy-Schwarz inequality. Color coordinates and optical parameters were statistically analyzed using one-way ANOVA, Tukey's test with Bonferroni correction (α=0.0007). Spectral behavior of R% and S were different for T shades. In addition, T shades showed the lowest R%, S and K values, as well as the highest T%, TP an OP values. In most cases, WhB shades showed different color and optical properties (including TP and W*) than their corresponding B shades. WhE shades showed similar mean W* values and higher mean T% and TP values than E shades. When using whitened or translucent composites, the final color is influenced not only by the intraoral background but also by the color and optical properties of multilayers used in the esthetic restoration. Copyright © 2016 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

  19. Generation of realistic scene using illuminant estimation and mixed chromatic adaptation

    Science.gov (United States)

    Kim, Jae-Chul; Hong, Sang-Gi; Kim, Dong-Ho; Park, Jong-Hyun

    2003-12-01

    The algorithm of combining a real image with a virtual model was proposed to increase the reality of synthesized images. Currently, synthesizing a real image with a virtual model facilitated the surface reflection model and various geometric techniques. In the current methods, the characteristics of various illuminants in the real image are not sufficiently considered. In addition, despite the chromatic adaptation plays a vital role for accommodating different illuminants in the two media viewing conditions, it is not taken into account in the existing methods. Thus, it is hardly to get high-quality synthesized images. In this paper, we proposed the two-phase image synthesis algorithm. First, the surface reflectance of the maximum high-light region (MHR) was estimated using the three eigenvectors obtained from the principal component analysis (PCA) applied to the surface reflectances of 1269 Munsell samples. The combined spectral value, i.e., the product of surface reflectance and the spectral power distributions (SPDs) of an illuminant, of MHR was then estimated using the three eigenvectors obtained from PCA applied to the products of surface reflectances of Munsell 1269 samples and the SPDs of four CIE Standard Illuminants (A, C, D50, D65). By dividing the average combined spectral values of MHR by the average surface reflectances of MHR, we could estimate the illuminant of a real image. Second, the mixed chromatic adaptation (S-LMS) using an estimated and an external illuminants was applied to the virtual-model image. For evaluating the proposed algorithm, experiments with synthetic and real scenes were performed. It was shown that the proposed method was effective in synthesizing the real and the virtual scenes under various illuminants.

  20. Thickness dependence of light transmittance, translucency and opalescence of a ceria-stabilized zirconia/alumina nanocomposite for dental applications.

    Science.gov (United States)

    Shiraishi, Takanobu; Watanabe, Ikuya

    2016-05-01

    This study was conducted to investigate thickness dependence of light transmittance, translucency and opalescence of a commercially available fully-sintered ceria-stabilized zirconia/alumina nanocomposite for dental all-ceramic restorations. Three disk samples of 16 mm in diameter and thickness ranging from 0.2 to 0.6 mm with 0.1 mm increment each were cut from a fully-sintered rod-shaped Ce-TZP/alumina nanocomposite (NANOZR, Panasonic Healthcare, Japan) and polished flat by using diamond slurry. Spectral light transmittance data under the CIE standard illuminant D65 were recorded at 10nm intervals from 360 to 740 nm using a computer-controlled spectrophotometer. Average transmittance, translucency and opalescence parameters were determined as a function of sample thickness. Optical properties of a fully-sintered yttria-stabilized tetragonal zirconia polycrystals (Cercon(®) base, DeguDent GmbH, Germany) were also investigated as a reference. Two-way ANOVA was performed to determine the significant differences in various optical parameters among types of ceramic and thicknesses at α=0.05. Results of the two-way ANOVA showed that the average transmittance, translucency and opalescence parameters of both ceramic materials were significantly influenced by the type of ceramic and thickness (popalescence parameters exceeding 20 CIE units when the sample thickness was nearly 0.3 mm. The prominent characteristics of high opalescence and low transmittance of light in the NANOZR was considered to be caused by its specific very fine interpenetrated intragranular microstructure and by a large difference of refractive indices of Ce-TZP and alumina components. High opalescence and low transmittance of light of the ceria-stabilized zirconia/alumina nanocomposite (NANOZR) are attractive properties for use as a substructure in fabricating porcelain-veneering-type esthetic all-ceramic restorations. Copyright © 2016 Academy of Dental Materials. Published by Elsevier Ltd. All

  1. Changes in opalescence and fluorescence properties of resin composites after accelerated aging.

    Science.gov (United States)

    Lee, Yong-Keun; Lu, Huan; Powers, John M

    2006-07-01

    Opalescence and fluorescence properties and the correlated translucency and masking effect of resin composites may change after aging. The objective of this study was to determine the changes in opalescence and fluorescence properties of resin composites after accelerated aging for 150 kJ/m2. Changes in translucency and masking effect were also determined. Color and spectral distribution of seven resin composites (A2 shade, 1-mm thick) were measured in the reflectance and transmittance modes under ultraviolet light (UV)-included and excluded conditions. Opalescence parameter (OP) was calculated as the difference in yellow-blue (Deltab*) and red-green (Deltaa*) coordinates between the reflected and transmitted colors under UV-included and excluded conditions. For the fluorescence evaluation, color differences (FL-Ref and FL-Trans) by the inclusion or exclusion of the UV-component of the standard illuminant D65 in the reflectance and transmittance modes were calculated. Under UV-included and excluded conditions, the translucency parameter (TP) was calculated, and the masking effect (ME) was calculated as the color difference between a specimen over a black tile and black tile itself. Repeated-measures 2-way analysis of variance at the significance level of 0.05 was performed for the values before and after aging. OP values in UV-included and excluded conditions did not change significantly after aging. FL-Ref and FL-Trans, TP values and ME values in UV-included and excluded conditions changed significantly after aging (pOpalescence of resin composites did not change but fluorescence was not detected after accelerated aging for 150 kJ/m2. Translucency and masking effect changed significantly after aging.

  2. Effect of water storage on the translucency of silorane-based and dimethacrylate-based composite resins with fibres.

    Science.gov (United States)

    Ozakar Ilday, Nurcan; Celik, Neslihan; Bayindir, Yusuf Ziya; Seven, Nilgün

    2014-06-01

    The purposes of this study were (1) to determine the translucency of silorane and dimethacrylate-based composite resins and (2) to evaluate the effect of water storage and reinforcement with fibre on the translucency of composite resins. Two light-cured composite resins (A2 shade), Filtek Silorane (silorane-based composite) and Valux Plus (dimethacrylate-based composite), were used in this study. The first group was used as the control with no reinforcements, the second was reinforced with polyethylene (Ribbond THM) and the third was reinforced with a glass fibre (Everstick Net) for each composite resin. Colour measurements were measured against white and black backgrounds with a Shadepilot (Degu Dent Gmbh, Hanau, Germany) spectrophotometer and recorded under a D65 light source, which reflects daylight. CIELAB parameters of each specimen were recorded at baseline and at 24 h, 168 h and 504 h. Translucency of materials was calculated using the translucency parameter (TP) formula. Data were analyzed using repeated measures ANOVA and LSD post hoc tests (α=0.05). The highest baseline TP value was in the Valux Plus/non-fibre reinforced group (14.06±1) and the lowest in the Filtek Silorane/Ribond THM group (8.98±1.11). Repeated measures ANOVA revealed significant effects from the factors storage time, composite resin, composite resin×storage time and fibre×time (p=0.047; p=0.001; p=0.013; p=0.022, respectively). Within the limitations of the study, we concluded that inclusion of polyethylene and glass fibres did not alter the translucency of the different-based composite resins. The longest storage time resulted in the greatest change in translucency values of Filtek Silorane composite resins. Considering the translucencies of composites with different formulations in the selection of composite resins for aesthetic restorations is important in terms of obtaining optimal aesthetic outcomes. Copyright © 2014 Elsevier Ltd. All rights reserved.

  3. The effects of different opacifiers on the translucency of experimental dental composite resins.

    Science.gov (United States)

    Haas, Karine; Azhar, Gulelala; Wood, Duncan J; Moharamzadeh, Keyvan; van Noort, Richard

    2017-08-01

    The aim of this study was to evaluate the effects of different opacifiers on the translucency of experimental dental composite-resins. Three metal oxides that are used as opacifiers were tested in this study: titanium oxide (TiO 2 ), aluminium oxide (Al 2 O 3 ) and zirconium oxide (ZrO 2 ). Experimental composite-resins were fabricated containing 25wt.% urethane dimethacrylate (UDMA)-based resin matrix and 75% total filler including different concentrations of metal oxides (0, 0.25, 0.5, 0.75 and 1wt.%) blended into silane treated barium-silicate filler. The specimens (15.5mm diameter and 1mm thickness) were light-cured and tested in the transmittance mode using a UV/VIS spectrophotometer at wavelengths from 380 to 700nm under a standard illuminant D65. The color differences (ΔE* ab) between different concentrations of opacifiers were also measured in transmittance mode based on their Lab values. Statistical analysis by ANOVA and Tukey's test showed a significant decrease (pcomposite-resins. There was a linear correlation between different concentrations of TiO 2 and Al 2 O 3 and total transmittance. Total transmittance was also found to be wavelength dependent. The color differences for the concentrations of 0-1wt.% of the opacifiers were above 1 ΔE* unit, with Al 2 O 3 showing the smallest color shift. The type and the amount of the opacifiers used in this study had a significant effect on the translucency of the experimental UDMA-based dental composite resins. The most effective opacifier was TiO 2 , followed by ZrO 2 and Al 2 O 3 in decreasing order, respectively. Copyright © 2017 The Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

  4. Influence of resin cement shade on the color and translucency of ceramic veneers.

    Science.gov (United States)

    Hernandes, Daiana Kelly Lopes; Arrais, Cesar Augusto Galvão; Lima, Erick de; Cesar, Paulo Francisco; Rodrigues, José Augusto

    2016-01-01

    This in vitro study evaluated the effect of two different shades of resin cement (RC- A1 and A3) layer on color change, translucency parameter (TP), and chroma of low (LT) and high (HT) translucent reinforced lithium disilicate ceramic laminates. One dual-cured RC (Variolink II, A1- and A3-shade, Ivoclar Vivadent) was applied to 1-mm thick ceramic discs to create thin RC films (100 µm thick) under the ceramics. The RC was exposed to light from a LED curing unit. Color change (ΔE) of ceramic discs was measured according to CIEL*a*b* system with a standard illuminant D65 in reflectance mode in a spectrophotometer, operating in the light range of 360-740 nm, equipped with an integrating sphere. The color difference between black (B) and white (W) background readings was used for TP analysis, while chroma was calculated by the formula C*ab=(a*2+b*2)½. ΔE of 3.3 was set as the threshold of clinically unacceptable. The results were evaluated by two-way ANOVA followed by Tukey's post hoc test. HT ceramics showed higher ΔE and higher TP than LT ceramics. A3-shade RC promoted higher ΔE than A1-shade cement, regardless of the ceramic translucency. No significant difference in TP was noted between ceramic discs with A1- and those with A3-shade cement. Ceramic with underlying RC showed lower TP than discs without RC. HT ceramics showed lower chroma than LT ceramics, regardless of the resin cement shade. The presence of A3-shade RC resulted in higher chroma than the presence of A1-shade RC. Darker underlying RC layer promoted more pronounced changes in ceramic translucency, chroma, and shade of high translucent ceramic veneers. These differences may not be clinically differentiable.

  5. Effect of resin shades on opacity of ceramic veneers and polymerization efficiency through ceramics.

    Science.gov (United States)

    Öztürk, Elif; Chiang, Yu-Chih; Coşgun, Erdal; Bolay, Şükran; Hickel, Reinhard; Ilie, Nicoleta

    2013-11-01

    The aim of this study was to assess the effect of different resin cement shades on the opacity and color difference of ceramics and to determine the polymerization efficiency of the resin cement at different shades after curing through ceramics. Two different ceramics (IPS e.max Press and IPS Empress(®)CAD, Ivoclar Vivadent) were used for this study. A light-cured veneer luting resin (Variolink Veneer, Ivoclar Vivadent) in four different shades of HV+1, HV+3, LV-1, and LV-3 was used for the colorimetric measurements. The color and spectral reflectance of the ceramics were measured according to the CIELab color scale relative to the standard illuminant D65 on a reflection spectrophotometer (ColorEye7000A, USA). Color differences (ΔE values) and the contrast ratios (CR) of the different groups of samples were calculated. In order to analyse the polymerization efficiency of the resin cements, the micromechanical properties of the resins were measured with an automatic microhardness indenter (Fisherscope H100C, Germany). The results were analysed using one-way ANOVA and Tukey's HSD post hoc tests (SPSS 18.0). The one-way ANOVA test showed that the values of ΔE and CR of the different specimen groups were significantly different (p<0.05). Group 1 (20.7 ± 0.5) (IPS-CAD without resin cement) exhibited the highest and group 10 (14.8 ± 0.5) (e.max:HV+3) exhibited the lowest ΔE value. Significant differences in the micromechanical properties were identified among the tested resin cements in different shades (p<0.05). Resin cement shade is an important factor for the opacity of a restoration. Furthermore, the resin shade affects the micromechanical properties of the underlying resin cement. Copyright © 2013 Elsevier Ltd. All rights reserved.

  6. Relationship between aortic diseases and renal cysts

    International Nuclear Information System (INIS)

    Hashizume, Toshikazu

    2009-01-01

    Based on empirical observations, patients with aortic diseases (AoD) (abdominal aortic aneurysm (AAA), thoracic aortic aneurysm (TAA) and aortic dissection (AD)) appeared to present with an increased incidence of renal cysts (RC) observed on computed tomography (CT). To clarify any potential relationship, I compared incidence of RC on CT scans in patients with and without AoD. A comparison was conducted on the incidence of RC on CT scans in 107 patients (74.6 years old; n=71 males, n=36 females) with AoD (57 AAA, 36 TAA, 14 AD) versus 332 control patients (73.6 years old; n=193 males, n=139 females) without AoD. Univariate analysis and multiple logistic regression were performed to evaluate the relationship between AoD and RC incidence. In patients with AoD, 65.0% presented with RC compared to only 28.6% in the control group (p<0.0001). In comparison, the AoD group presented with a higher frequency of hypertension (63.6% vs. 33.4%, p<0.0001), coronary artery disease (26.2% vs. 13.6%, p<0.0001), chronic obstructive pulmonary disease (COPD) (10.3% vs. 4.2%, p<0.0001), but no significant frequency of dyslipidemia and diabetes mellitus was observed between the 2 groups. Multivariate analysis indicated three independent predictors of AoD: hypertension (p=0.013; odds ratio=2.32), COPD (p=0.015; odds ratio=5.62) and RC (p<0.0001; odds ratio=4.88). These results indicate a significantly higher incidence of RC in patients with versus without AoD. A close relationship between AoD and RC may exist, and coincidental RC could be a potential indicator for AoD screening. (author)

  7. Relationship between aortic diseases and renal cysts

    Energy Technology Data Exchange (ETDEWEB)

    Hashizume, Toshikazu [Minami Wakayama Medical Center, Tanabe, Wakayama (Japan)

    2009-12-15

    Based on empirical observations, patients with aortic diseases (AoD) (abdominal aortic aneurysm (AAA), thoracic aortic aneurysm (TAA) and aortic dissection (AD)) appeared to present with an increased incidence of renal cysts (RC) observed on computed tomography (CT). To clarify any potential relationship, I compared incidence of RC on CT scans in patients with and without AoD. A comparison was conducted on the incidence of RC on CT scans in 107 patients (74.6 years old; n=71 males, n=36 females) with AoD (57 AAA, 36 TAA, 14 AD) versus 332 control patients (73.6 years old; n=193 males, n=139 females) without AoD. Univariate analysis and multiple logistic regression were performed to evaluate the relationship between AoD and RC incidence. In patients with AoD, 65.0% presented with RC compared to only 28.6% in the control group (p<0.0001). In comparison, the AoD group presented with a higher frequency of hypertension (63.6% vs. 33.4%, p<0.0001), coronary artery disease (26.2% vs. 13.6%, p<0.0001), chronic obstructive pulmonary disease (COPD) (10.3% vs. 4.2%, p<0.0001), but no significant frequency of dyslipidemia and diabetes mellitus was observed between the 2 groups. Multivariate analysis indicated three independent predictors of AoD: hypertension (p=0.013; odds ratio=2.32), COPD (p=0.015; odds ratio=5.62) and RC (p<0.0001; odds ratio=4.88). These results indicate a significantly higher incidence of RC in patients with versus without AoD. A close relationship between AoD and RC may exist, and coincidental RC could be a potential indicator for AoD screening. (author)

  8. PREFACE: The first 21 years of reverse Monte Carlo modelling—a workshop held in Budapest, Hungary (1-3 October 2009) The first 21 years of reverse Monte Carlo modelling—a workshop held in Budapest, Hungary (1-3 October 2009)

    Science.gov (United States)

    Keen, David A.; Pusztai, László

    2010-10-01

    scientific community by showing the current state-of-the-art research opportunities using the RMC method. Furthermore, by including a small number of papers from colleagues working on similar disordered problems with complementary analysis techniques, we hope that the RMC method may be placed in a broader scientific context. The papers have been arranged in order of increasing structural disorder, starting with studies of crystalline systems, through to amorphous materials and liquids, and ending with RMC developments using small-angle scattering. We are very grateful to IOP Publishing for their willingness to publish this collection of papers which celebrates the 21st anniversary of the first RMC publication in a special issue of Journal of Physics: Condensed Matter and for their co-ordination of the refereeing process. References [1] McGreevy R L 2001 J. Phys.: Condens. Matter 13 R877 [2] Keen D A and Pusztai L (ed) 2007 Proc. of RMC-3 (Budapest, Sept. 2006) J. Phys.: Condens. Matter 19 330301-335223 [3] Keen D A, Pusztai L and Dove M T (ed) 2005 Proc. of RMC-2 (Budapest, Oct. 2003) J. Phys.: Condens. Matter 17 S1-S174 [4] Nguyen T X, Cohaut N, Bae J-S and Bhatia S K 2008 Langmuir 24 7912 [5] Zhang H, Chen B and Banfield J F 2008 Phys. Rev. B 78 214106 [6] Goodwin A L, Calleja M, Conterio M J, Dove M T, Evans J S O, Keen D A, Peters L and Tucker M G 2008 Science 319 794 [7] Norberg S T, Tucker M G and Hull S 2009 J. Appl. Cryst. 42 179 [8] See www.RMCProfile.org, www.RMC-forum.org or www.szfki.hu/~nphys/rmc++/opening.html [9] Haines J, Levelut C, Isambert A, Hébert P, Kohara S, Keen D A, Hammouda T and Andrault D 2009 J. Am. Chem. Soc. 131 12333

  9. Spectroscopic characterisation of biological vaterite: relations to synthetic and geological vaterites

    Science.gov (United States)

    Jacob, D. E.; Wehrmeister, U.; Soldati, A. L.; Hofmeister, W.

    2009-04-01

    band ?1 into three distinct bands, activation and splitting of ?2 and splitting of both, ?3 and ?4 into six distinct Raman bands. FWHMs of the lattice modes are large (8 cm-1- 44 cm-1) compared to those of aragonite, implying that the structure is not well ordered and possibly affected by stacking faults, layer shifts or syntactic intergrowth; irregularities that further complicate the crystal structure determination. Correlation of Mg-contents in vaterite areas in freshwater cultured pearls with Raman spectra obtained at the same spots show that the FWHMs are influenced by the magnesium content. Similarly, the spectra for the vaterite samples synthesized with differing Mg contents show successively increasing FWHM with increasing magnesium content both for the lattice modes and the ?1 - symmetric stretching mode. Wehrmeister et al., 2007. J. Gemmology; 31: 269-276, Falini et al., 2005. Eur. J. Inorg. Chem. 2005(1): 162 -167, Meyer, H. 1969. Angew. Chem. 21: 678-679, Kamhi, S., 1963. Acta Cryst. (1963).16: 770 - 772, Meyer, H., 1969. Z. Kristallographie 128: 183 - 212, Lippmann, F., 1973. New York, Springer, Soldati et al., 2008. Min. Mag. 72: 577- 590, Jacob et al., 2008. Geochim. Cosmochim. Acta 72: 5401- 5415, Loges et al., 2006. Langmuir 22: 3073-3080.

  10. EDITORIAL: Nanotechnology in vivo Nanotechnology in vivo

    Science.gov (United States)

    Demming, Anna

    2010-04-01

    of nanoparticles in the tumour vasculature. However, previous reports on techniques to generate nanobubbles have either been slow or problematic due to the resulting development of cardiac dimension reduction, hypotension and tachycardia. Xing and colleagues have now demonstrated the use of polyoxyethylene 40 stearate, which is known to be biocompatible, degradable and non-toxic, as an alternative surfactant for generating nanobubbles. In the early 1980s scanning probe micrographs of nanosized features unleashed the power of imaging to push forward the science of structures and mechanisms at the nanoscale. The continued development of new and increasingly sophisticated nanoparticles and systems looks set to empower medicine in the same way, providing further means to exploit the mechanistic nature of biological organisms for better health and longevity. References [1] Leon R, Petroff P M, Leonard D and Fafard S 1995 Science 267 1966-8 [2] Nie Q, Tan W B and Zhang Y 2006 Nanotechnology 17 140-4 [3] Li L, Chen D, Zhang Y, Deng Z, Ren X, Meng X, Tang F, Ren J and Zhang L 2007 Nanotechnology 18 405102 [4] Fujioka K et al 2008 Nanotechnology 19 415102 [5] Shinoda K, Yangisawa S, Sato K amd Hirakuri K 2006 J. Cryst. Growth 288 84-6 [6] Manzoor K, Johny S, Thomas D, Setua S, Menon D and Nair S 2009 Nanotechnology 20 065102 [7] Hu R, Yong K-T, Roy I, Ding H, Law W-C, Cai H, Zhang X, Vathy L A, Bergey E J and Prasad P N 2010 Nanotechnology 21 145105 [8] Xing, Z, Ke H, Wang J, Zhao B, Yue X, Dai Z and Liu J 2010 Nanotechnology 21 145607

  11. Color stability assessment of two different composite resins with variable immersion time using various beverages: An In vitro study

    Directory of Open Access Journals (Sweden)

    M Senthil Kumar

    2017-01-01

    Full Text Available Purpose of the Study: The aim of the study was to evaluate the difference in the color of microhybrid (MH and nanofilled (NF composite resins after 24 and 48 h in beverages such as red wine (RW, Coca-Cola, and distilled water. The specific objective of this study was to investigate the cumulative effect of the colorant solutions on the dental composites. Materials and Methods: MH and NF composite resins (A2 shade were used in this current study. Sixty disk-shaped material specimens (10 mm in diameter × 2 mm in thickness were prepared using a fiber mold (ring, with the desired dimensions. The specimen surfaces were polished using super-snap polishing system. Sixty specimens were divided into two groups of 30 each (Group I: MH resin composite; Group II: NF resin composite. Both the groups divided into six subgroups (Subgroup I: RW for 24 h [RW-24]; Subgroup II: RW for 48 h; Subgroup III: Coca-Cola for 24 h [CC-24]; Subgroup IV: Coca-Cola for 48 h [CC-48]; Subgroup V: Distilled water for 24 h [DW-24]; Subgroup VI: Distilled water for 48 h [DW-48]. All the samples were immersed in respective drinks for a period of 24 h, and color differences were measured using ultraviolet spectrophotometer. Once again, all the samples were immersed for another 24 h in the same drinks. After 48 h, the color change of the samples was measured. Measurements were made according to the CIE L × a × b × color space relative to the CIE standard illuminant D65. The color changes of the specimens were evaluated using the following formula: [INSIDE:1]Statistical analysis was performed. The data were analyzed using the one-way ANOVA and t-test at a significance level of 0.05. Conclusion: Color stability of MH composite resin was found to be inferior than the NF resin composite irrespective of immersion medium and time. In RW, the color change observed was maximum for both composite resins followed by Coca-Cola. Immersing the resin composites in distilled water for 24 and

  12. Effect of fluoride varnishes on color stability of esthetic restorative materials.

    Science.gov (United States)

    Autio-Gold, Jaana T; Barrett, Allyson A

    2004-01-01

    Fluoride varnish applications were applied to two hybrid resin composite materials, Z-100 (3M Dental Products, St Paul, MN, USA) and Esthet-X (Dentsply Caulk, Milford, DE, USA), shades A1 and A2 and a glass ionomer, GC Fuji IX GP Fast (GC Corporation, Tokyo, Japan), shade A2, to evaluate color stability. Specimens (12.6-mm dia x 2.3 mm) were prepared using a polyethylene frame, light-cured and polished through a 1-microm alumina finish. After the initial baseline color measurements, the discs were suspended in Fusayama artificial saliva (FAS) solution at 37 degrees C for 48 hours. Post immersion, the specimens were divided into five groups (n=15 each). The following fluoride varnishes were applied to four groups of test specimens: Duraphat (Colgate Oral Pharmaceutical, Inc, Canton MA, USA), Cavity Shield (OMNII Oral Pharmaceuticals, West Palm Beach, FL, USA), Duraflor (Pharmascience Inc, Montreal, Canada) and Fluor Protector (Vivadent, Ivoclar North America, Amherst, NY, USA). The varnish was allowed to dry for five minutes before immersion. The control group was not coated with varnish, although the specimens were immersed in FAS. All specimens were incubated in newly prepared FAS at 37 degrees C for 24 hours, cleaned with an electric toothbrush and the process repeated using newly prepared FAS. CIE L*a*b* color measurements were recorded five times: at baseline, after 48 hours FAS immersion, after cleaning the first and second fluoride varnish applications and after the final brushing using a commercial toothpaste (Crest). A Minolta CR-300 tristimulus colorimeter with an 8-mm aperture (Ramsey, NJ, USA) was used to record color measurements with the daylight (D65) setting. Calculations were performed for using CIE parameters deltaE*, deltaL*, delta a*, delta b*. Analysis of variance (ANOVA) and post-hoc test (Fisher's PLSD) were used for statistical analysis. After immersion in saliva, the tested glass ionomer (Fuji IX) produced the most significant color changes

  13. GERDA: Results and perspectives

    Science.gov (United States)

    Cattadori, Carla Maria; GERDA Collaboration

    2015-08-01

    From November 2011 to May 2013, GERDA searched for 0 νββ and 2 νββ of 76Ge, operating bare in a liquid argon bath Ge detectors enriched up to ˜ 87% in 76Ge (enrGe), for a total mass of ˜ 18 kg of enrGe. A total exposure of 21.6 kgṡy, of enrGe was collected, and the existing claim [H. V. Klapdor-Kleingrothaus et al., Phys. Lett. B 586 (2004) 198] of 0 νββ evidence was scrutinized. GERDA didn't observe any peak at Qββ or in its immediate surroundings; the limit of T1/20ν > 2.1 ṡ1025 yr (90 % C.L.) is derived [GERDA collaboration: M. Agostini et al., Phys. Rev. Lett. 111, (2013) 122503]. When combining the GERDA limit with those of past HdM [HdM collaboration: H. V. Klapdor-Kleingrothaus et al., Eur. Phys. J. A12 (2001) 147] and Igex [Igex Collaboration: C. E. Aalseth et al., Phys. Rev. D 65 (2002) 092007] experiments, the lower limit of 3.0 ṡ1025 yr (90 % C.L.) on T1/20ν is achieved. The background index (BI) at Qββ (˜ 2039 keV) is ˜ 2.0 ṡ10-2 cts / (keV ṡkg ṡyr) and ˜ 1.0 ṡ10-2 cts / (keV ṡkg ṡyr), prior and after the pulse shape cuts respectively. Thanks to the low background the 2 νββ dominates the energy spectrum below 1800 keV: the Tν1/2 2 = (1.84-0.10+0.14) ṡ1021y was derived on a first data set corresponding to 5.1 kgṡyr exposure [GERDA collaboration: M. Agostini et al., J. Phys. G 40 (2013), 035110]. The ongoing experimental program, to double the exposed mass by adding new enrGe detectors with improved pulse shape discrimination features, and to implement the liquid argon scintillation light readout is outlined.

  14. High-sensitivity C-reactive protein does not improve the differential diagnosis of HNF1A-MODY and familial young-onset type 2 diabetes: A grey zone analysis.

    Science.gov (United States)

    Bellanné-Chantelot, C; Coste, J; Ciangura, C; Fonfrède, M; Saint-Martin, C; Bouché, C; Sonnet, E; Valéro, R; Lévy, D-J; Dubois-Laforgue, D; Timsit, J

    2016-02-01

    Low plasma levels of high-sensitivity C-reactive protein (hs-CRP) have been suggested to differentiate hepatocyte nuclear factor 1 alpha-maturity-onset diabetes of the young (HNF1A-MODY) from type 2 diabetes (T2D). Yet, differential diagnosis of HNF1A-MODY and familial young-onset type 2 diabetes (F-YT2D) remains a difficult challenge. Thus, this study assessed the added value of hs-CRP to distinguish between the two conditions. This prospective multicentre study included 143 HNF1A-MODY patients, 310 patients with a clinical history suggestive of HNF1A-MODY, but not confirmed genetically (F-YT2D), and 215 patients with T2D. The ability of models, including clinical characteristics and hs-CRP to predict HNF1A-MODY was analyzed, using the area of the receiver operating characteristic (AUROC) curve, and a grey zone approach was used to evaluate these models in clinical practice. Median hs-CRP values were lower in HNF1A-MODY (0.25mg/L) than in F-YT2D (1.14mg/L) and T2D (1.70mg/L) patients. Clinical parameters were sufficient to differentiate HNF1A-MODY from classical T2D (AUROC: 0.99). AUROC analyses to distinguish HNF1A-MODY from F-YT2D were 0.82 for clinical features and 0.87 after including hs-CRP. For the grey zone analysis, the lower boundary was set to missMODY with F-YT2D, 65% of patients were classified in between these categories - in the zone of diagnostic uncertainty - even after adding hs-CRP to clinical parameters. hs-CRP does not improve the differential diagnosis of HNF1A-MODY and F-YT2D. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

  15. Thermal inactivation profiles of Mycobacterium avium subsp. paratuberculosis in lamb skeletal muscle homogenate fluid.

    Science.gov (United States)

    Whittington, Richard J; Waldron, Anna; Warne, Darian

    2010-01-31

    Mycobacterium avium subsp. paratuberculosis (MAP) causes Johne's disease in livestock and there is a debate about its role in humans in chronic inflammatory bowel disorders such as Crohn's disease, but the relationship remains unproven. Nevertheless livestock health authorities in many countries aim to lower the prevalence of this infection to reduce potential contamination of the human food supply. MAP may occur in bovine milk and data on thermal inactivation suggest pasteurisation is an effective process. Recently MAP has been identified in skeletal muscle of cattle and sheep but there are no data on its thermal inactivation in these substrates. In this study the inactivation of MAP was studied in a fluid homogenate of lamb skeletal muscle at temperatures previously identified as being relevant to cooking processes applied by domestic consumers. A PCR thermocycler was used to ensure accurate temperatures and rapid heat exchange, while radiometric culture was used to ensure sensitive detection of viable MAP for determination of D and z values. Among the two predominant strains of MAP, S and C, D(55) ranged from 56 to 89 min, D(60) was 8 to 11 min, D(65) was 26 to 35s while D(70) was 1.5 to 1.8s. Values for z were 4.21C degrees for the S strain and 4.51C degrees for the C strain. At temperatures of 65-70 degrees C, MAP appeared to be less heat tolerant in skeletal muscle fluid than in previous reports using milk as the medium. The total thermal exposure of MAP during baking of a sample of 16 leg-of-lamb roasts in domestic ovens was determined to result in more than 20 log reductions in most cases, that is the product was microbiologically safe. Based on the models used in this study, there is a low probability of survival of MAP provided that red meat is cooked to recommended standards. Crown Copyright 2009. Published by Elsevier B.V. All rights reserved.

  16. Relative translucency of six all-ceramic systems. Part II: core and veneer materials.

    Science.gov (United States)

    Heffernan, Michael J; Aquilino, Steven A; Diaz-Arnold, Ana M; Haselton, Debra R; Stanford, Clark M; Vargas, Marcos A

    2002-07-01

    STATEMENT OF PROBLEM All-ceramic core materials with various strengthening compositions have a range of translucencies. It is unknown whether translucency differs when all-ceramic materials are fabricated similarly to the clinical restoration with a veneered core material. This study compared the translucency of 6 all-ceramic materials veneered and glazed at clinically appropriate thicknesses. Core specimens (n = 5 per group) of Empress dentin, Empress 2 dentin, In-Ceram Alumina, In-Ceram Spinell, In-Ceram Zirconia, and Procera AllCeram were fabricated as described in Part I of this study and veneered with their corresponding dentin porcelain to a final thickness of 1.47 +/- 0.01 mm. These specimens were compared with veneered Vitadur Alpha opaque dentin (as a standard), a clear glass disc (positive control), and a high-noble metal-ceramic alloy (Porc. 52 SF) veneered with Vitadur Omega dentin (negative control). Specimen reflectance was measured with an integrating sphere attached to a spectrophotometer across the visible spectrum (380 to 700 nm); 0-degree illumination and diffuse viewing geometry were used. Measurements were repeated after a glazing cycle. Contrast ratios were calculated from the luminous reflectance (Y) of the specimens with a black (Yb) and a white backing (Yw) to give Yb/Yw with CIE illuminant D65 and a 2-degree observer function (0.0 = transparent, 1.0 = opaque). One-way analysis of variance and Tukey's multiple-comparison test were used to analyze the data (P<.05). Significant differences in contrast ratios were found among the ceramic systems tested when they were veneered (P<.0001) and after the glazing cycle (P<.0001). Significant changes in contrast ratios (P<.0001) also were identified when the veneered specimens were glazed. Within the limitations of this study, a range of translucency was identified in the veneered all-ceramic systems tested. Such variability may affect their ability to match natural teeth. The glazing cycle resulted

  17. Predictive modelling of survival and length of stay in critically ill patients using sequential organ failure scores.

    Science.gov (United States)

    Houthooft, Rein; Ruyssinck, Joeri; van der Herten, Joachim; Stijven, Sean; Couckuyt, Ivo; Gadeyne, Bram; Ongenae, Femke; Colpaert, Kirsten; Decruyenaere, Johan; Dhaene, Tom; De Turck, Filip

    2015-03-01

    The length of stay of critically ill patients in the intensive care unit (ICU) is an indication of patient ICU resource usage and varies considerably. Planning of postoperative ICU admissions is important as ICUs often have no nonoccupied beds available. Estimation of the ICU bed availability for the next coming days is entirely based on clinical judgement by intensivists and therefore too inaccurate. For this reason, predictive models have much potential for improving planning for ICU patient admission. Our goal is to develop and optimize models for patient survival and ICU length of stay (LOS) based on monitored ICU patient data. Furthermore, these models are compared on their use of sequential organ failure (SOFA) scores as well as underlying raw data as input features. Different machine learning techniques are trained, using a 14,480 patient dataset, both on SOFA scores as well as their underlying raw data values from the first five days after admission, in order to predict (i) the patient LOS, and (ii) the patient mortality. Furthermore, to help physicians in assessing the prediction credibility, a probabilistic model is tailored to the output of our best-performing model, assigning a belief to each patient status prediction. A two-by-two grid is built, using the classification outputs of the mortality and prolonged stay predictors to improve the patient LOS regression models. For predicting patient mortality and a prolonged stay, the best performing model is a support vector machine (SVM) with GA,D=65.9% (area under the curve (AUC) of 0.77) and GS,L=73.2% (AUC of 0.82). In terms of LOS regression, the best performing model is support vector regression, achieving a mean absolute error of 1.79 days and a median absolute error of 1.22 days for those patients surviving a nonprolonged stay. Using a classification grid based on the predicted patient mortality and prolonged stay, allows more accurate modeling of the patient LOS. The detailed models allow to support

  18. Graded Exposure for Chronic Low Back Pain in Older Adults: A Pilot Study.

    Science.gov (United States)

    Leonhardt, Corinna; Kuss, Katrin; Becker, Annette; Basler, Heinz-Dieter; de Jong, Jeroen; Flatau, Brigitta; Laekeman, Marjan; Mattenklodt, Peter; Schuler, Matthias; Vlaeyen, Johan; Quint, Sabine

    Fear-avoidance beliefs in older adults with chronic low back pain (CLBP) can lead to disability. Graded exposure-based active physical therapy could be an option to enhance physical ability in older patients with CLBP. The purpose of this study was to develop a standardized graded exposure treatment according to the fear-avoidance model of musculoskeletal pain for older patients with CLBP and to examine its effectiveness and feasibility in the German health care system. The study represents a phase I/phase II trial of a complex intervention. Taking a first step into the hierarchy of growing empirical evidence, a prospective 1-factor observational study was conducted with repeated measurements 1 week before and within 2 weeks after the intervention. Three physical therapists, who completed an introductory workshop, provided the treatment in the form of individual therapies. Sixteen participants 65 years or older with CLBP and perceived physical limitations were recruited. Four patient-reported outcome measures and semistructured interviews were conducted. The primary outcome was physical ability measured with the Hanover Functional Ability Questionnaire. Secondary outcomes were the numerical pain rating scale, and an age-specific and adapted 11-item short-form of the Patient Anxiety Symptom Scale, the KVS-D 65+, which quantified catastrophizing and avoidance beliefs. Fear of falling was measured with the Falls Efficacy Scale-International. For the analysis, Wilcoxon signed-rank test for paired samples and an α level of .05 were chosen. For the qualitative evaluation, semistructured interviews were conducted with the patients and physical therapists explored indicators of feasibility such as demands, acceptability, satisfaction, adaptation needs, and implementation. For content analysis, codes were primarily derived deductively and complemented by inductively derived new themes. A significant increase in physical ability after the treatment was observed with an

  19. Leucine minimizes denervation-induced skeletal muscle atrophy of rats through akt/mtor signaling pathways

    Directory of Open Access Journals (Sweden)

    Carolina Barbosa Ribeiro

    2015-03-01

    Full Text Available The aim of the present study was to evaluate the effect of leucine treatment (0.30 mM on muscle weight and signaling of myoproteins related to synthesis and degradation pathways of soleus muscle following seven days of complete sciatic nerve lesion.Wistar rats (n=24 of 3 to 4 months of age (192 ± 23 g were used. The animals were randomly distributed into four experimental groups (n=6/group: control, treated with leucine (L, denervated (D and denervated treated with leucine (DL.Dependent measures were proteins levels of AKT, AMPK, mTOR, and ACC performed by Western blot. Leucine induced a reduction in the phosphorylation of AMPK (p<0.05 by 16% in the L and by 68% in the DL groups as compared with control group. Denervation increased AMPK by 24% in the D group as compared with the control group (p<0.05. AKT was also modulated by denervation and leucine treatment, highlighted by the elevation of AKT phosphorylation in the D (65%, L (98% and DL (146% groups as compared with the control group (p<0.05. AKT phosphorylation was 49% higher in the D group as compared with the DL group.Furthermore, denervation decreased mTOR phosphorylation by 29% in the D group as compared with the control group. However, leucine treatment induced an increase of 49% in the phosphorylation of mTOR in the L group as compared with the control group, and an increase of 154% in the DL as compared with the D group ( p<0.05. ACC phosphorylation was 20% greater in the D group than the control group. Furthermore, ACC in the soleus was 22% lower in the in the L group and 50% lower in the DL group than the respective control group (p<0.05.In conclusion, leucine treatment minimized the deleterious effects of denervation on rat soleus muscle by increasing anabolic (AKT and mTOR and decreasing catabolic (AMPK pathways. These results may be interesting for muscle recovery following acute denervation, which may contribute to musculoskeletal rehabilitation after denervation.

  20. An experimental investigation of Perkins A63544 diesel engine performance using D-Series fuel

    International Nuclear Information System (INIS)

    Hassan-beygi, Seyed Reza; Istan, Vahideh; Ghobadian, Barat; Aboonajmi, Mohammad

    2013-01-01

    Highlights: • The performance of a diesel engine was evaluated using newly developed D-Series fuel. • The specifications of D-Series fuel were in the range of ASTM D-6751-09 standard. • The D-Series fuel did not change the engine power and torque significantly except the D 65 B 25 E 10 fuel blend. • The D-Series fuel blends increased the engine specific fuel consumption compare with neat-diesel fuel. • The D 93 B 5 E 2 fuel blend could be suggested as an appropriate alternative for neat petro-diesel fuel. - Abstract: This paper reports the results of an investigation using a newly developed fuel mixture called ‘D-Series fuel’ on a Perkins A63544 direct injection diesel engine. The biodiesel and bioethanol fuels were added to diesel fuel in a manner that specifications of the formed mixture did not change considerably. The performance of the engine under test was then evaluated without any modification or change in engine components and systems using the D-Series fuel. The obtained data was statistically analyzed using two factors completely randomized design to study the effects of the engine speeds and fuel blend types on the engine power, torque, and specific fuel consumption. The analysis of variance showed that the engine speeds and fuel types had statistically significant effects at 1% probability level (P 65 B 25 E 10 , 65% diesel, 25% biodiesel and 10% bioethanol, blend which decreased the engine power. The engine torque was decreased with increasing the engine speed for all the fuel blends in range of 319–296 N m. The maximum torque reduction was about 25 N m for neat petro-diesel fuel. The engine torque was decreased significantly (P 93 B 5 E 2 fuel blend could be suggested as an appropriate alternative for neat petro-diesel fuel, though the D 86 B 10 E 4 and D 79 B 15 E 6 blends could be also suggested for greater ratios of biodiesel and bioethanol application in D-Series fuel application

  1. [Efficacy of combination therapy with pegylated-interferon alfa-2a plus ribavirin in autoantibody-positive chronic hepatitis C patients].

    Science.gov (United States)

    Li, Ya-xin; Yang, Yan-jia; Yang, Mei; Chen, Li-yu; Lu, Jia-jie; Ma, Yuan-ji; Liu, Kai; Lei, Xue-zhong; Tang, Hong

    2013-05-01

    To evaluate the therapeutic efficacy of antiviral combination therapy with pegylated-interferon alpha-2a plus ribavirin (RBV) in patients with autoantibody-positive chronic hepatitis C (CHC) and to investigate the impact of the presence of autoantibodies on the treatment outcome. Eighty-six consecutive CHC patients who underwent a 48-week treatment regimen composed of Peg-IFNa-2a (135 or 180 mug/wk) plus weight-based RBV ( less than or equal to 65 kg, 800 mg/d; 65 to 75 kg, 1000 mg/d; more than or equal to75 kg, 1200 mg/d ). Prior to treatment (baseline) and at end of treatment (EOT; week 48), levels of antinuclear antibody (ANA), anti-smooth muscle antibody (SMA), anti liver/kidney microsomal antibody type 1 (LKM1), anti-La (SSB), and anti liver cytosolic-1 (LC-1) were detected by indirect immunofluorescence. At baseline, during treatment (weeks 4, 12, 24, and 36), EOT, and 24 weeks after EOT, levels of HCV RNA were assessed by real-time quantitative PCR. Rapid virological response (RVR) was defined as HCV RNA less than 10(3) copy/ml at week 4. Sustained virologic response (SVR) was defined as HCV RNA load below the lower limit of detection at 24 weeks after EOT. Correlation between autoantibodies and treatment-induced reduced HCV RNA load was assessed by univariate analysis of variance or chi-squared tests. Autoantibodies were detected in 24 patients, which included 14 ANA-positive patients, five SMA-positive patients, three LKM1-positive patients, one patient with double-positivity for ANA and SSB, and one patient with double-positivity for ANA and LC-1. The autoantibody-positive patients and autoantibody-negative patients showed similar rates of RVR (70.8% vs. 72.5%, P more than 0.05) and SVR (81.4% vs. 82.2%, P more than 0.05). Antiviral therapy with Peg-IFNa-2a RBV can effectively reduce the HCV RNA load in autoantibody-positive CHC patients; however, the presence of autoantibodies may not be an independent predictor of therapy outcome.

  2. A Diet Low in Fermentable Oligo-, Di-, and Monosaccharides and Polyols Improves Quality of Life and Reduces Activity Impairment in Patients With Irritable Bowel Syndrome and Diarrhea.

    Science.gov (United States)

    Eswaran, Shanti; Chey, William D; Jackson, Kenya; Pillai, Sivaram; Chey, Samuel W; Han-Markey, Theresa

    2017-12-01

    We investigated the effects of a diet low in fermentable oligo-, di-, and monosaccharides and polyols (FODMAPs) vs traditional dietary recommendations on health-related quality of life (QOL), anxiety and depression, work productivity, and sleep quality in patients with irritable bowel syndrome and diarrhea (IBS-D). We conducted a prospective, single-center, single-blind trial of 92 adult patients with IBS-D (65 women; median age, 42.6 years) randomly assigned to groups placed on a diet low in FODMAPs or a modified diet recommended by the National Institute for Health and Care Excellence (mNICE) for 4 weeks. IBS-associated QOL (IBS-QOL), psychosocial distress (based on the Hospital Anxiety and Depression Scale), work productivity (based on the Work Productivity and Activity Impairment), and sleep quality were assessed before and after diet periods. Eighty-four patients completed the study (45 in the low-FODMAP group and 39 in the mNICE group). At 4 weeks, patients on the diet low in FODMAPs had a larger mean increase in IBS-QOL score than did patients on the mNICE diet (15.0 vs 5.0; 95% CI, -17.4 to -4.3). A significantly higher proportion of patients in the low-FODMAP diet group had a meaningful clinical response, based on IBS-QOL score, than in the mNICE group (52% vs 21%; 95% CI, -0.52 to -0.08). Anxiety scores decreased in the low-FODMAP diet group compared with the mNICE group (95% CI, 0.46-2.80). Activity impairment was significantly reduced with the low-FODMAP diet (-22.89) compared with the mNICE diet (-9.44; 95% CI, 2.72-24.20). In a randomized, controlled trial, a diet low in FODMAPs led to significantly greater improvements in health-related QOL, anxiety, and activity impairment compared with a diet based on traditional recommendations for patients with IBS-D. ClinicalTrials.gov, number NCT01624610. Copyright © 2017 AGA Institute. Published by Elsevier Inc. All rights reserved.

  3. Color Stability Assessment of Two Different Composite Resins with Variable Immersion Time Using Various Beverages: An In vitro Study.

    Science.gov (United States)

    Kumar, M Senthil; Ajay, R; Miskeen Sahib, S A; Chittrarasu, M; Navarasu, M; Ragavendran, N; Burhanuddin Mohammed, Omar Farooq

    2017-11-01

    The aim of the study was to evaluate the difference in the color of microhybrid (MH) and nanofilled (NF) composite resins after 24 and 48 h in beverages such as red wine (RW), Coca-Cola, and distilled water. The specific objective of this study was to investigate the cumulative effect of the colorant solutions on the dental composites. MH and NF composite resins (A2 shade) were used in this current study. Sixty disk-shaped material specimens (10 mm in diameter × 2 mm in thickness) were prepared using a fiber mold (ring), with the desired dimensions. The specimen surfaces were polished using super-snap polishing system. Sixty specimens were divided into two groups of 30 each (Group I: MH resin composite; Group II: NF resin composite). Both the groups divided into six subgroups (Subgroup I: RW for 24 h [RW-24]; Subgroup II: RW for 48 h; Subgroup III: Coca-Cola for 24 h [CC-24]; Subgroup IV: Coca-Cola for 48 h [CC-48]; Subgroup V: Distilled water for 24 h [DW-24]; Subgroup VI: Distilled water for 48 h [DW-48]). All the samples were immersed in respective drinks for a period of 24 h, and color differences were measured using ultraviolet spectrophotometer. Once again, all the samples were immersed for another 24 h in the same drinks. After 48 h, the color change of the samples was measured. Measurements were made according to the CIE L × a × b × color space relative to the CIE standard illuminant D65. The color changes of the specimens were evaluated using the following formula: Statistical analysis was performed. The data were analyzed using the one-way ANOVA and t -test at a significance level of 0.05. Color stability of MH composite resin was found to be inferior than the NF resin composite irrespective of immersion medium and time. In RW, the color change observed was maximum for both composite resins followed by Coca-Cola. Immersing the resin composites in distilled water for 24 and 48 h had negligible color change. A 48-h immersion of both composite resins in

  4. Colour parameters and shade correspondence of CAD-CAM ceramic systems.

    Science.gov (United States)

    Della Bona, Alvaro; Pecho, Oscar E; Ghinea, Razvan; Cardona, Juan C; Pérez, María M

    2015-06-01

    To evaluate colour differences between (1) CAD-CAM ceramic systems considering shades A1, A2 and A3 and the corresponding nominal shade of VC (Vita Classical shade guide) and (2) shades A1-A2, A2-A3 and A1, A2 and A3 within the same ceramic system. Samples of shades A1, A2 and A3 were fabricated (n=5) from CAD-CAM ceramic blocks (IPS e.max(®) CAD LT and HT, IPS Empress(®) CAD LT and HT, Paradigm™ C, and VITABLOCS(®) Mark II) and polished to 1.0±0.01mm in thickness. Spectral reflectance and colour coordinates were measured using a spectroradiometer inside a viewing booth using the CIE D65 illuminant and the d/0° geometry. Spectral reflectance curves were compared using VAF coefficient and were statistically analyzed using Kruskal-Wallis and the Mann-Whitney U test (α=0.05). Colour coordinates were statistically analyzed using one-way ANOVA, Tukey's test with Bonferroni correction (α=0.001). All colour differences (ΔEab(*) and ΔE00) were analyzed through comparisons with the PT - perceptibility and AT - acceptability thresholds for dental ceramics. ΔE between ceramic systems and its corresponding shade ranged from 6.32 to 13.42 (ΔEab(*)) and 4.48 to 9.30 (ΔE00). ΔE between shades A1-A2, A2-A3 and A1, A2 and A3 ranged, respectively, 1.93-4.82, 1.22-5.59 and 3.63-8.84 (ΔEab(*)); 1.54-3.87, 1.03-3.90 and 2.95-6.51 (ΔE00). Considering the corresponding nominal shade from VC, none of the ceramic systems showed colour differences below the AT. In addition, some ceramic systems showed colour differences below AT (shades A1-A2 and A2-A3) and below PT (shades A2-A3). Careful adjustments should be made to the final shade of CAD-CAM ceramic restorations to reach a clinically acceptable shade match. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. Superação da dormência de sementes de carrapicho-beiço-de-boi Dormancy overcoming in Desmodium tortuosum seeds

    Directory of Open Access Journals (Sweden)

    Cibele C. Martins

    1997-01-01

    Full Text Available Visando a obtenção de um tratamento para acelerar a germinação de sementes de Desmodium tortuosum (Sw. DC., foram realizados dois experimentos, nos quais, segmentos unisseminados de lomentos (testemunha foram submetidos a debulha manual; debulha manual seguida por escarificação manual empregando-se lixa n. 220; debulha mecânica (processador doméstico ; escarificação química com H2SO4 (95% por 1,5 e 8 mim pré-aquecimento à 53°C por 4,10 e 16h em estufa com circulação forçada de ar; embebição, utilizando-se H,0 à 80°C por 1,3,5 e 10 min; H20 à 27°C por 2h e embebição com alternância térmica (H,0 à 80°C/ 5min e H20 à 13 °C / 1min . Para a avaliação dos tratamentos foram empregados os testes de germinação, de emergência de plântulas em solo (E, de primeira contagem de germinação (PG e de emergência (PE, índices de velocidade de germinação (I.V.G. e de emergência (I.V.E., e o comprimento de plântulas (CP. 0 delineamento estatístico adotado foi o inteiramente casualizado com 4 repetições de 100 (G, PG, I.V.G. ou 20 sementes (C P por tratamento no primeiro experimento e 4 repetições de 50 (G, PG, I.V.G. ou 100 sementes (E, PE, I.V.E. no segundo experimento. No primeiro experimento, os tratamentos que provocaram significativa redução da dormência (D e, conseqüente elevação da germinação (G, em comparação à testemunha (D=82%; G=15% foram, em ordem decrescente de eficácia: debulha e escarificação manuais (D=3%; G= 92%, debu lha mecânica (D=13%; G= 81%, embebição em H20 à 80°C por 1min (D=68%; G= 29% e por 3 min (D=65%; G=32%. No segundo experimento, (testemunha com D=93% e G=3% destacaram-se: debulha e escarificação manuais (D=2%; G= 93%, debulha mecânica (D = 2%; G = 87%, embebição em H20 à 80°C por 5min e alternância térmica (ambos com D=85% e G= 11%. 0s testes de vigor PC, I.V. G., I.V. E., CP, e E corroboraram esses resultados. 0s métodos de escarificação manual com lixa

  6. Cooperative and competitive concurrency in scientific computing. A full open-source upgrade of the program for dynamical calculations of RHEED intensity oscillations

    Science.gov (United States)

    Daniluk, Andrzej

    2011-06-01

    problems of this type, the computational and threading layers of the project have been implemented in the form of one design pattern as a part of Model-View-Controller architecture. Reasons for new version: Responding to the users' feedback the Growth09 project has been upgraded to a standard that allows the carrying out of sample computations of the RHEED intensities for a disordered surface for a wide range of single- and epitaxial hetero-structures. The design pattern on which the project is based has also been improved. It is shown that this model can be effectively used for multithreaded growth simulations of thin epitaxial layers and corresponding RHEED intensities for a wide range of single- and hetero-structures. Responding to the users' feedback the present release has been implemented using a well-documented free compiler [1] not requiring the special configuration and installation additional libraries. Summary of revisions: The logical structure of the Growth09 program has been modified according to the scheme showed in Fig. 1. The class diagram in Fig. 1 is a static view of the main platform-specific elements of the GrowthCP architecture. Fig. 2 provides a dynamic view by showing the creation and destruction simplistic sequence diagram for the process. The program requires the user to provide the appropriate parameters in the form of a knowledge base for the crystal structures under investigation. These parameters are loaded from the parameters. ini files at run-time. Instructions to prepare the .ini files can be found in the new distribution. The program enables carrying out different growth models and one-dimensional dynamical RHEED calculations for the fcc lattice with basis of three-atoms, fcc lattice with basis of two-atoms, fcc lattice with single atom basis, Zinc-Blende, Sodium Chloride, and Wurtzite crystalline structures and hetero-structures, but yet the Fourier component of the scattering potential in the TRHEEDCalculations.crystPotUgXXX() procedure

  7. Particle processing technology

    Science.gov (United States)

    Sakka, Yoshio

    2014-02-01

    . Mater. 12 013001 [3] Sakka Y and Uchikoshi T 2010 KONA Powder Particle J. 28 74 (kona.or.jp/search/28_074.pdf) [4] Naguib M, Mashtalir O, Carle J, Presser V, Lu J, Hultman L, Gogotsi Y and Barsoum M W 2012 ACS Nano 6 1322 [5] Sakka Y and Suzuki T S 2005 J. Ceram. Soc. Japan 113 26 [6] Grasso S, Sakka Y and Maizza G 2009 Sci. Technol. Adv. Mater. 10 053001 [7] Nakao H, Tokonami S, Hamada T, Shiigi H, Nagaoka T, Iwate F and Takeda Y 2012 Nanoscale 4 6814 [8] Miyazawa K and Hotta K 2010 J. Cryst. Growth 312 2764 [9] Suehiro T, Xie R and Hirosaki N 2013 Indust. Eng. Chem. Res. 52 7453 [10] Zhu Q, Li J-G, Li X, Sun X and Sakka Y 2011 Sci. Technol. Adv. Mater. 12 055001 [11] Li J, Li J-G, Zhang Z, Wu X, Liu S, Li X, Sun X and Sakka Y 2012 Sci. Technol. Adv. Mater. 13 035007 [12] Kawamura F, Yusa H and Taniguchi T 2012 Appl. Phys. Lett. 100 251910 [13] Watanabe K and Taniguchi T 2011 Int. J. Appl. Ceram. Technol. 8 977 [14] Deng Z-Y, Ferreira J M F and Sakka Y 2008 J. Am. Ceram. Soc. 91 3825 [15] Uda M, Okuyama H, Suzuki T S and Sakka Y 2012 Sci. Technol. Adv. Mater. 13 025009 [16] Takeya H, Kato R, Wakahara T, Miyazawa K, Yamaguchi T, Ozaki T, Okazaki H and Takano Y 2013 Mater. Res. Bull. 48 343 [17] Wakahara T, D'Angelo P, Miyazawa K, Nemoto Y, Ito O, Tanigaki N, Bradley D D C and Anthopoulos T D 2012 J. Am. Chem. Soc. 134 7204 [18] Wiecinska P, Sakka Y, Suzuki T S, Uchikoshi T, Mizerski T and Szafran M 2013 J. Ceram. Soc. Japan 121 89 [19] Kawakita M, Uchikoshi T, Kawakita J and Sakka Y 2009 J. Am. Ceram. Soc. 92 984 [20] Hu C, Sakka Y, Grasso S, Nishimura T, Guo S and Tanaka H 2011 Scr. Mater. 64 765 [21] Hu C, Sakka Y, Nishimura T, Guo S, Grasso S and Tanaka H 2011 Sci. Technol. Adv. Mater. 12 044603 [22] Kakisawa H and Sumitomo T 2011 Sci. Technol. Adv. Mater. 12 064710 [23] Grasso S, Hu C F, Maizza G, Kim B N and Sakka Y 2011 J. Am. Ceram. Soc. 94 1405 [24] Grasso S, Kim B N, Hu C F, Maizza G and Sakka Y 2010 J. Am. Ceram. Soc. 93 2460 [25] Zhang H B, Kim B N, Morita K

  8. FOREWORD: Heterogenous nucleation and microstructure formation—a scale- and system-bridging approach Heterogenous nucleation and microstructure formation—a scale- and system-bridging approach

    Science.gov (United States)

    Emmerich, H.

    2009-11-01

    : Springer) [2] Mutaftschiev B 1993 Handbook on Crystal Growth ed D T J Hurle (Amsterdam: North-Holland) p 187 [3] Lacmann R and Schmidt P 1977 Current Topics in Materials Science ed E Kaldis and H J Scheel (Amsterdam: North-Holland) vol 2, pp 301-25 [4] Skripov V P 1977 Current Topics in Materials Scierce ed by E Kaldis and H J Scheel (Amsterdam: North-Holland) 327-78 [5] Chayen N E 1997 J. Appl. Crystallogr. 30 198 [6] Cho J and Thompson C V 1989 Appl. Phys. Lett. 54 2577 [7] Boettinger W J, Coriell S R, Greer A L, Karma A, Kurz W, Rappaz M, and Trivedi R 2000 Acta mater. 48 43 [8] www.spp1296.rwth-aachen.de [9] Volmer M and Weber A 1926 Z. Phys. Chemie. 119 227 [10] Becker R and Döring W 1935 Ann. Phys. 24 719 [11] Turnbull D and Fisher J C 1949 J. Chem. Phys. 17 71 [12] Oxtoby D W 1992 J. Phys.: Condens. Matter 4 7627 [13] Gránásy L and Iglói F 1997 J. Chem. Phys. 107 3634 [14] Gránásy L, Börzsönyi T, Pusztai T 2003 Interface and Transport Dynamics ed H Emmerich, B Nestler and M Schreckenberg (Berlin: Springer) p 190 [15] Emmerich H and Siquieri R 2005 Numerical Heat Transfer ed A Nowack and R A Bialecki [16] Gránásy L 1993 J. Non-Cryst. Solids 162 301 Dragnevski K I, Cochrane R F and Mullis A 2004 Mat. Sci. Eng. A 375-377 479 [17] Sood A K 1991 Solid State Physics 45 1

  9. Water withdrawals, use, and trends in Florida, 2010

    Science.gov (United States)

    Marella, Richard L.

    2014-01-01

    In 2010, the total amount of water withdrawn in Florida was estimated to be 14,988 million gallons per day (Mgal/d). Saline water accounted for 8,589 Mgal/d (57 percent) and freshwater accounted for 6,399 Mgal/d (43 percent). Groundwater accounted for 4,166 Mgal/d (65 percent) of freshwater withdrawals, and surface water accounted for the remaining 2,233 Mgal/d (35 percent). Surface water accounted for nearly all (99.9 percent) saline-water withdrawals. An additional 659 Mgal/d of reclaimed wastewater was used in Florida during 2010. Freshwater withdrawals were greatest in Palm Beach County (707 Mgal/d), and saline-water withdrawals were greatest in Hillsborough County (1,715 Mgal/d). Fresh groundwater provided drinking water (public supplied and self-supplied) for 17.33 million people (92 percent of Florida’s population), and fresh surface water provided drinking water for 1.47 million people (8 percent). The statewide public-supply gross per capita use for 2010 was 134 gallons per day, whereas the statewide public-supply domestic per capita use was 85 gallons per day. The majority of groundwater withdrawals (almost 62 percent) in 2010 were obtained from the Floridan aquifer system, which is present throughout most of the State. The majority of fresh surface-water withdrawals (56 percent) came from the southern Florida hydrologic unit subregion and is associated with Lake Okeechobee and the canals in the Everglades Agricultural Area of Glades, Hendry, and Palm Beach Counties, as well as the Caloosahatchee River and its tributaries in the agricultural areas of Collier, Glades, Hendry, and Lee Counties. Overall, agricultural irrigation accounted for 40 percent of the total freshwater withdrawals (ground and surface), followed by public supply with 35 percent. Public supply accounted for 48 percent of groundwater withdrawals, followed by agricultural self-supplied (34 percent), commercial-industrial-mining self-supplied (7 percent), recreational

  10. Preface: Proceedings of the ESF Exploratory Workshop on Glassy Liquids under Pressure: Fundamentals and Applications (Ustroń, Poland, 10-12 October 2007) Proceedings of the ESF Exploratory Workshop on Glassy Liquids under Pressure: Fundamentals and Applications (Ustroń, Poland, 10-12 October 2007)

    Science.gov (United States)

    Drozd-Rzoska, Aleksandra; Rzoska, Sylwester J.; Tamarit, Josep Ll

    2008-06-01

    that the dynamics of (canonical) glasses is almost completely controlled by orientational degrees of freedom 34 and thus, vitrifying orientationally disordered crystals can yield materials with a reduction of complexity. This can be important for reaching a better insight into the glass state and vitrification in general. The European Science Foundation Exploratory Workshop (ESF EW) is a brainstorming panel for the best specialists in the given field of science. Participants of the ESF EW 'Glassy Liquids Under Pressure' arrived at the Institute of Physics, the Silesian University, Katowice, Poland on 10 October 2007. Katowice is the capital of Upper Silesia and of the metropolitan area of Silesia (population ≈ 4 000 000)—the most industrial area of Poland. The conference coach took participants to the Jaskółka Hotel in Ustroń, a tourist resort situated in the beautiful valley at the foot of the Beskidy mountains (a part of West Carpaty), 80 km south from Katowice. The picturesque surroundings together with the delicious local cuisine created a stimulating atmosphere for the three days of lectures and discussions. References [1] Turnbull D 1969 Under what criterion the glass can be formed Contemp. Phys.10 3473 [2] Drozd-Rzoska A, Rzoska S J and Imre A R 2007 On the pressure evolution of the melting temperature and the glass transition temperature J. Non-Cryst. Solids 353 3915 [3]Donth E 1998 The Glass Transition. Relaxation Dynamics in Liquids and Disordered Materials(Springer Series in Materials Science II vol 48) (Berlin: Springer) [4] Johari G P and Goldstein M 1971 Viscous liquids and the glass transition in aliphatic alcohols and other norigid molecules J. Chem. Phys. 55 4245 [5] Roland C M and Casalini R 2004 Viscosity crossover in 0-therphenyl and salol under high pressure Phys. Rev. Lett.92 245702 [6] Novikov V N and Sokolov A P 2003 Universality of the dynamic crossover in glass-forming liquids: A 'magic' relaxation time Phys. Rev. E 67 031507 [7

  11. Investigations of groundwater system and simulation of regional groundwater flow for North Penn Area 7 Superfund site, Montgomery County, Pennsylvania

    Science.gov (United States)

    Senior, Lisa A.; Goode, Daniel J.

    2013-01-01

    by USGS at the site and results from other studies support, and are consistent with, a conceptual model of a layered leaky aquifer where the dip of the beds has a strong control on hydraulic connections in the groundwater system. Connections within and (or) parallel to bedding tend to be greater than across bedding. Transmissivities of aquifer intervals isolated by packers ranged over three orders of magnitude [from about 2.8 to 2,290 square feet per day (ft2/d) or 0.26 to 213 square meters per day (m2/d)], did not appear to differ much by mapped geologic unit, but showed some relation to depth being relatively smaller in the shallowest and deepest intervals (0 to 50 ft and more than 250 ft below land surface, respectively) compared to the intermediate depth intervals (50 to 250 ft below land surface) tested. Transmissivities estimated from multiple-observation well aquifer tests ranged from about 700 to 2,300 ft2/d (65 to 214 m2/d). Results of chemical analyses of water from isolated intervals or monitoring wells open to short sections of the aquifer show vertical differences in concentrations; chloride and silica concentrations generally were greater in shallow intervals than in deeper intervals. Chloride concentrations greater than 100 milligrams per liter (mg/L), combined with distinctive chloride/bromide ratios, indicate a different source of chloride in the western part of North Penn Area 7 than elsewhere in the site. Groundwater flow at a regional scale under steady-state conditions was simulated by use of a numerical model (MODFLOW-2000) for North Penn Area 7 with different layers representing saprolite/highly weathered rock near the surface and unweathered competent bedrock. The sedimentary formations that underlie the study area were modeled using dipping model layers for intermediate and deep zones of unweathered, fractured rock. Horizontal cell model size was 100 meters (m) by 100 meters (328 ft by 328 ft), and model layer thickness ranged from 6 m (19