Bis(2,2′-bipyridine-κ2N,N′(3-methylbenzoato-κ2O,O′zinc 3-methylbenzoate–3-methylbenzoic acid–water (1/1/2

Directory of Open Access Journals (Sweden)

Qiu-qi Ye

2012-09-01

Full Text Available The title compound, [Zn(C8H7O2(C10H8N22](C8H7O2·C8H8O2·2H2O, is comprised of a Zn2+ cation, two 2,2′-bipydine (bipy ligands and one 3-methylbenzoate anion (L− together with one uncoordinating L− anion, one uncoordinating HL molecule and two lattice water molecules. The ZnII atom is coordinated by four N atoms of two bipy ligands and two O atoms from one L− ligand in a distorted octahedral geometry. Pairs of centrosymmetrically related complex molecules form dimers via slipped π-stacking interactions between bipy ligands with an interplanar distance of 3.470 (4 Å. The dimers are linked into supramolecular chains along [111], via C—H...O hydrogen bonds. The uncoordinated L− anions, HL molecules and water molecules are connected with each other via O—H...O hydrogen bonds, forming chains between the metal complex chains and binding them together via C—H...O contacts. The resulting layers parallel to (010 are further assembled into a three-dimensional supramolecular architecture through additional C—H...O interactions.

{2-[(3,5-Dichloro-2-oxidobenzylideneamino-κ2N,O]-3-methylpentanoato-κO}(N,N′-dimethylformamide-κOcopper(II

Directory of Open Access Journals (Sweden)

Xiao Zhen Feng

2008-05-01

Full Text Available In the title compound, [Cu(C13H13Cl2NO3(C3H7NO], the CuII atom is coordinated in a slightly distorted square-planar geometry by two O atoms and one N atom from the tridentate chiral ligand 2-[(3,5-dichloro-2-oxidobenzylideneamino]-3-methylpentanoate and by one O atom from dimethylformamide. In the crystal structure, the Cu atom forms contacts with Cl and O atoms of two units (Cu...Cl and Cu...O = 3.401 and 2.947 Å, respectively, thereby forming an approximately octahedral arrangement. A three-dimensional network is constructed through Cl...Cu, O...Cu, Cl...Cl contacts and C—H...O hydrogen bonds.

Bis(2,2′-bipyridyl-κ2 N,N′)(carbonato-κ2 O,O′)cobalt(III) bromide trihydrate

Science.gov (United States)

Ma, Peng-Tao; Wang, Yu-Xia; Zhang, Guo-Qian; Li, Ming-Xue

2008-01-01

The title complex, [Co(CO3)(C10H8N2)2]Br·3H2O, is isostructural with the chloride analogue. The six-coordinated octahedral [Co(2,2′-bipy)2CO3]+ cation (2,2′-bipy is 2,2′-bipyrid­yl), bromide ion and water mol­ecules are linked together via O—H⋯Br and O—H⋯O hydrogen bonds, generating a one-dimensional chain. PMID:21200495

(2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato-κ2O4,O5(4-oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-κ2O4,O5bis(1,10-phenanthroline-κ2N,N′yttrium(III dihydrate

Directory of Open Access Journals (Sweden)

Zilu Chen

2008-09-01

Full Text Available In the title compound, [Y(C5H2N2O4(C5H3N2O4(C12H8N22]·2H2O, the YIII ion lies on a twofold rotation axis and exhibits a distorted square-antiprismatic coordination geometry. It is chelated by two 1,10-phenanthroline ligands, a 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monoanion and a 4-oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylate dianion. The H atom involved in an N—H...N hydrogen bond between the 1,2-dihydropyrimidine units has half occupancy and is disordered around a twofold rotation axis.

Potassium (2,2′-bipyridine-κ2 N,N′)bis­(carbonato-κ2 O,O′)cobaltate(III) dihydrate

Science.gov (United States)

Wang, Jian-Fei; Lin, Jian-Li

2010-01-01

In the title compound, K[Co(CO3)2(C10H8N2)]·2H2O, the Co(III) atom is coordinated by two bipyridine N atoms and four O atoms from two bidentate chelating carbonate anions, and thus adopts a distorted octa­hedral N2O4 environment. The [Co(bipy)(CO3)2]− (bipy is 2,2′-bipyridine) ­units are stacked along [100] via π–π stacking inter­actions, with inter­planar distances between the bipyridine rings of 3.36 (4) and 3.44 (6) Å, forming chains. Classical O—H⋯O hydrogen-bonding inter­actions link the chains, forming channels along (100) in which the K+ ions reside and leading to a three-dimensional supra­molecular architecture. PMID:21587447

The crystal structure of paramagnetic copper(ii) oxalate (CuC2O4):

DEFF Research Database (Denmark)

Christensen, Axel Nørlund; Lebech, Bente; Andersen, Niels Hessel

2014-01-01

Synthetic copper(ii) oxalate, CuC2O4, was obtained in a precipitation reaction between a copper(ii) solution and an aqueous solution of oxalic acid. The product was identified from its conventional X-ray powder patterns which match that of the copper mineral Moolooite reported to have...... the composition CuC2O4·0.44H2O. Time resolved in situ investigations of the thermal decomposition of copper(ii) oxalate using synchrotron X-ray powder diffraction showed that in air the compound converts to Cu2O at 215 °C and oxidizes to CuO at 345 °C. Thermo gravimetric analysis performed in an inert Ar....... The crystal structure consists of a random stacking of CuC2O4 micro-crystallites where half the Cu-atoms are placed at (2a) and the other half at (2b) positions with the corresponding oxalate molecules centred around the corresponding (2b) and (2a) site positions, respectively. The diffraction patterns...

[(6-Methyl-2-pyridylmethyl(2-pyridylmethylamine][(2-pyridylmethylamine]copper(II bis(perchlorate

Directory of Open Access Journals (Sweden)

Ray J. Butcher

2008-01-01

Full Text Available The title compound, [Cu(C6H8N2(C13H15N3](ClO42, is a mixed ligand complex with the CuII atom coordinated by (6-methyl-2-pyridylmethyl(2-pyridylmethylamine, acting as a tridentate ligand, and 2-(2-aminomethylpyridine, as a bidentate ligand, leading to an N5 square-pyramidal geometry. The amine H atoms are involved in hydrogen bonding to the perchlorate O atoms and there are extensive but weak intermolecular C—H...O interactions in the crystal structure. The perchlorate ions are each disordered over two positions, with site occupancies of 0.601 (8:0.399 (8 and 0.659 (11:0.341 (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.

Bis(μ-biphenyl-2,2′-dicarboxylatobis[(2,2′-bipyridinecopper(II

Directory of Open Access Journals (Sweden)

Zhe An

2009-04-01

Full Text Available The title compound, [Cu2(C14H8O42(C10H8N22], was obtained by solvothermal synthesis. The CuII atom is coordinated by one chelating 2,2′-bipyridine ligand and two carboxyl groups from different biphenyl-2,2′-dicarboxylate ligands, leading to a distorted octahedral environment. Each carboxylate group makes one short Cu—O bond [1.9608 (14 and 1.9701 (14 Å] and one longer Cu—O contact [2.4338 (17 and 2.5541 (17 Å] to each CuII atom. The biphenyl-2,2′-dicarboxylate ligands bridge between CuII atoms, forming a dinuclear complex around a crystallographic inversion centre.

Aqua(4-hydroxypyridine-2,6-dicarboxylato(1,10-phenanothrolinecopper(II 4.5-hydrate

Directory of Open Access Journals (Sweden)

Hossein Aghabozorg

2008-01-01

Full Text Available The title compound, [Cu(C7H3NO5(C12H8N2(H2O]·4.5H2O or [Cu(hypydc(phen(H2O]·4.5H2O (phen is 1,10-phenanthroline and hypydcH2 is 4-hydroxypyridine-2,6-dicarboxylic acid, was obtained by the reaction of copper(II nitrate hexahydrate with the proton-transfer compound (phenH2(hypydc in aqueous solution. Both the cationic and the anionic fragments of the proton-transfer compound are involved in complexation. Each CuII atom has a distorted octahedral geometry. It is hexacoordinated by three O atoms and three N atoms, from one phen fragment (as bidentate ligand, one (hypydc2− unit (as tridentate ligand and a water molecule. In the crystal structure, O—H...O and C—H...O hydrogen bonds, and π–π stacking interactions [centroid-to-centroid distance 3.5642 (11 Å] between the phen ring systems, contribute to the formation of a three-dimensional supramolecular structure.

Disordered crystal structure of 20H-AlON, Al10O3N8

International Nuclear Information System (INIS)

Banno, Hiroki; Funahashi, Shiro; Asaka, Toru; Hirosaki, Naoto; Fukuda, Koichiro

2015-01-01

The disordered crystal structure of 20H-AlON (Al 10 O 3 N 8 ) was determined by combined use of X-ray powder diffraction and transmission electron microscopy. The title compound is hexagonal with space group P6 3 /mmc (Z=2) and the unit-cell dimensions are a=0.307082(5) nm, c=5.29447(8) nm and V=0.432376(12) nm 3 . The structural model showed the positional disordering of three of the six Al sites in the unit cell. The reliability indices calculated from the Rietveld method were R wp =6.97%, S (=R wp /R e )=1.68, R p =5.45%, R B =5.13% and R F =4.56%. We interpreted the disordered structure of 20H-AlON as a statistical average of six different types of ordered structural configurations, which are composed of an octahedral [Al(O, N) 6 ] layer and tetrahedral [Al(O, N) 4 ] layers. We demonstrated the high correlations between the hexagonal unit-cell dimensions and the octahedral layer concentrations for AlON and SiAlON polytypoids. - Graphical abstract: Variations of a and c/(n O +n T ) with n O /(n O +n T ). The a and c are the hexagonal unit-cell dimensions of AlON, SiAlON and AlN. The n O and n T are, respectively, the numbers of octahedral and tetrahedral layers in the unit cells. The unit-cell dimensions in literature are plotted in black plus for AlON and black cross for SiAlON. The unit-cell dimensions of AlN are a=0.3110 nm and c=0.4980 nm. - Highlights: • Crystal structure of Al10O3N8 is determined by laboratory X-ray powder diffraction. • The atom arrangements are represented by the split-atom model. • Six types of ordered atom arrangements are derived from the disordered structure. • Hexagonal unit-cell dimensions changed systematically for AlON and SiAlON compounds

catena-Poly[[(benzoato-κ2O,O′(2,2′-bipyridine-κ2N,N′lead(II]-μ3-nitrato-κ4O:O,O′:O′′

Directory of Open Access Journals (Sweden)

Juan Yang

2010-12-01

Full Text Available In the title coordination polymer, [Pb(C7H5O2(NO3(C10H8N2]n, the PbII ion is eight-coordinated by two N atoms from one 2,2′-bipyridine ligand, two O atoms from one benzoate anion and four O atoms from three nitrate groups (one chelating, two bridging in a distorted dodecahedral geometry. Adjacent PbII ions are linked by bridging nitrate O atoms through the central Pb2O2 and Pb2O4N2 cores, resulting in an infinite chain structure along the b axis. The crystal structure is stabilized by π–π stacking interactions between 2,2′-bipyridine and benzoate ligands belonging to neighboring chains, with shortest centroid–centroid distances of 3.685 (8 and 3.564 (8 Å.

Bis(1,10-phenanthroline-κ2N,N′(sulfato-κ2O,O′cobalt(II propane-1,3-diol solvate

Directory of Open Access Journals (Sweden)

Kai-Long Zhong

2010-03-01

Full Text Available The title compound, [Co(SO4(C12H8N22]·C3H8O2, was obtained unexpectedly as a by-product during an attempt to synthesize a mixed-ligand complex of CoII with 1,10-phenanthroline (phen and melamine via a solvothermal reaction. The CoII metal ions are in a distorted octahedral coordination environment formed by four N atoms from two chelating phen ligands and two O atoms from a bidentate sulfate ligand. The two chelating N2C2 groups are almost perpendicular to each other [dihedral angle = 80.06 (8°]. A twofold rotation axis passes through the Co and S atoms, and also through the central C atom of the propane-1,3-diol solvent molecule. Intermolecular O—H...O hydrogen bonds help to stabilize the structure.

Bis(1,10-phenanthroline-κ2N,N′(sulfato-κ2O,O′cobalt(II butane-2,3-diol monosolvate

Directory of Open Access Journals (Sweden)

Shi-Juan Wang

2011-04-01

Full Text Available In the title compound, [Co(SO4(C12H8N22]·C4H10O2, the Co2+ ion has a distorted octahedral coordination environment composed of four N atoms from two chelating 1,10-phenanthroline ligands and two O atoms from an O,O′-bidentate sulfate anion. The dihedral angle between the two chelating N2C2 groups is 83.48 (1°. The Co2+ ion, the S atom and the mid-point of the central C—C bond of the butane-2,3-diol solvent molecule are situated on twofold rotation axes. The molecules of the complex and the solvent molecules are held together by pairs of symmetry-related O—H...O hydrogen bonds with the uncoordinated O atoms of the sulfate ions as acceptors. The solvent molecule is disordered over two sets of sites with site occupancies of 0.40 and 0.60.

NCI calculations for understanding a physical phase transition in (C6H14N2)[Mn(H2O)6](SeO4)2

Science.gov (United States)

Naïli, Houcine; François, Michel; Norquist, Alexander J.; Rekik, Walid

2017-12-01

An organically templated manganese selenate, (C6H14N2)[Mn(H2O)6](SeO4)2, has been synthesized by slow evaporation and crystallographically characterized. The title compound crystallizes at room temperature in the monoclinic centrosymmetric space group P21/n, with the following unit cell parameters: a = 7.2373(4) Å; b = 12.5600(7) Å; c = 10.1945(7) Å; β = 91.155(4)°, V = 926.50(10) Å3and Z = 2. Its crystal structure is built of manganese(II) cations coordinated by six water molecules in octahedral geometry, disordered dabcodiium cations and selenate anions, resulting in an extensive hydrogen-bonding network. Differential scanning calorimetry (DSC) measurement indicated that the precursor undergoes a reversible phase transition at about 216 and 218 K during the cooling and heating processes respectively. Below this temperature the title compound is noncentrosymmetric with space group P21 and lattice parameters a = 7.2033(8) Å; b = 12.4981(13) Å; c = 10.0888(11) Å; β = 91.281(2)°, V = 908.04(17) Å3 and Z = 2. The disorder-order transformation of the C atoms of (C6H14N2)2+ cation may drive the structural phase transition. The low temperature phase obtained by breaking symmetry presents a fully ordered structure. The noncovalent interaction (NCI) method was used not only to locate, quantify, and visualize intermolecular interactions in the high and low temperature phases but also to confirm the phase transition detected by DSC measurement. The thermal decomposition of this new compound proceeds through four stages giving rise to the manganese oxide as final product at 850 °C.

catena-Poly[[aquabis[N-(pyridin-3-ylisonicotinamide-κN1]copper(II]-μ-fumarato-κ2O1:O4

Directory of Open Access Journals (Sweden)

Sultan H. Qiblawi

2012-12-01

Full Text Available In the title compound, [Cu(C4H2O4(C11H9N3O2(H2O]n, CuII ions on crystallographic twofold rotation axes are coordinated in a square pyramidal environment by two trans O atoms belonging to two monodentate fumarate anions, two trans isonicotinamide pyridyl N-donor atoms from monodentate, pendant 3-pyridylisonicotinamide (3-pina ligands, and one apical aqua ligand, also sited on the crystallographic twofold rotation axis. The exobidentate fumarate ligands form [Cu(fumarate(3-pina2(H2O]n coordination polymer chains that are arranged parallel to [001]. In the crystal, these polymeric chains are anchored into supramolecular layers parallel to (100 by O—H...O hydrogen bonds between aqua ligands and unligating fumarate O atoms, and N—H...O(=C hydrogen bonds between 3-pina ligands. In turn, the layers aggregate by weak C—H...N and C—H...O hydrogen bonds, affording a three-dimensional network.

Low-temperature heat capacities and thermodynamic properties of ethylenediammonium tetrachlorozincate chloride (C2H10N2)2(ZnCl4)Cl2

International Nuclear Information System (INIS)

He, Dong-Hua; Di, You-Ying; Wang, Bin; Dan, Wen-Yan; Tan, Zhi-Cheng

2010-01-01

The ethylenediammonium tetrachlorozincate chloride (C 2 H 10 N 2 ) 2 (ZnCl 4 )Cl 2 was synthesized. Chemical analysis, elemental analysis, and X-ray crystallography were applied to characterize the composition and crystal structure of the complex. Low-temperature heat capacities of the compound were measured by a precision automatic adiabatic calorimeter over the temperature range from T = 77-377 K. A polynomial equation of heat capacities as a function of the reduced temperature was fitted by a least square method. Based on the polynomial equation, the smoothed heat capacities and thermodynamic functions of the title compound relative to the standard reference temperature 298.15 K were calculated at intervals of 5 K. A thermochemical cycle was designed and the enthalpy change of the solid phase reaction of ethylenediamine dihydrochloride with zinc chloride was determined to be Δ r H m o =-(17.9±0.6)kJmol -1 by an isoperibol solution-reaction calorimeter. Finally, the standard molar enthalpy of formation of the title compound was derived to be Δ f H m o [(C 2 H 10 N 2 ) 2 (ZnCl 4 )Cl 2 ,s]=-(1514.4±2.7)kJmol -1 in accordance with Hess law.

Bis{(E-3-[2-(hydroxyiminopropanamido]-2,2-dimethylpropan-1-aminium} bis[μ-(E-N-(3-amino-2,2-dimethylpropyl-2-(hydroxyiminopropanamido(2−]bis{[(E-N-(3-amino-2,2-dimethylpropyl-2-(hydroxyiminopropanamide]copper(II} bis((E-{3-[2-(hydroxyiminopropanamido]-2,2-dimethylpropyl}carbamate acetonitrile disolvate

Directory of Open Access Journals (Sweden)

Andrii I. Buvailo

2012-12-01

Full Text Available The reaction between copper(II nitrate and (E-N-(3-amino-2,2-dimethylpropyl-2-(hydroxyiminopropanamide led to the formation of the dinuclear centrosymmetric copper(II title complex, (C8H18N3O22[Cu2(C8H15N3O22(C8H17N3O22](C9H16N3O42·2CH3CN, in which an inversion center is located at the midpoint of the Cu2 unit in the center of the neutral [Cu2(C8H15N3O22(C8H17N3O22] complex fragment. The Cu2+ ions are connected by two N—O bridging groups [Cu...Cu separation = 4.0608 (5 Å] while the CuII ions are five-coordinated in a square-pyramidal N4O coordination environment. The complex molecule co-crystallizes with two molecules of acetonitrile, two molecules of the protonated ligand (E-3-[2-(hydroxyiminopropanamido]-2,2-dimethylpropan-1-aminium and two negatively charged (E-{3-[2-(hydroxyiminopropanamido]-2,2-dimethylpropyl}carbamate anions, which were probably formed as a result of condensation between (E-N-(3-amino-2,2-dimethylpropyl-2-(hydroxyiminopropanamide and hydrogencarbonate anions. In the crystal, the complex fragment [Cu2(C8H15N3O22(C8H17N3O22] and the ion pair C8H18N3O2+.C9H16N3O4− are connected via an extended system of hydrogen bonds.

Bis(5-hydroxyisophthalato-κO1bis[4-(pyridine-3-carboxamido-κN3pyridinium]copper(II tetrahydrate

Directory of Open Access Journals (Sweden)

Robert L. LaDuca

2013-12-01

Full Text Available In the title compound, [Cu(C11H10N3O2(C8H4O52]·4H2O, the CuII ion, located on a crystallographic inversion center, is coordinated in a square-planar environment by two trans-O atoms belonging to two monodentate 5-hydroxyisophthalate (hip dianions and two trans nicotinamide pyridyl N-donor atoms from monodentate protonated pendant N-(pyridin-4-ylnicotinamide (4-pnaH ligands. The protonated 4-pyridylamine groups engage in N—H+...O− hydrogen-bond donation to unligated hip O atoms to construct supramolecular chain motifs parallel to [100]. Water molecules of crystallization, situated between the chains, engage in O—H...O hydrogen bonding to form supramolecular layers and the overall three-dimensional network structure.

[KDy(Hptc3(H3ptc]n·2n(Hbipy·5n(H2O, a Layered Coordination Polymer Containing DyO6N3 Tri-Capped Trigonal Prisms (H3ptc = Pyridine 2,4,6-Tricarboxylic Acid, C8H5NO6; Bipy = 2,2'-Bipyridine, C10H8N2

Directory of Open Access Journals (Sweden)

Shoaib Anwar

2012-08-01

Full Text Available The synthesis, structure and properties of the bimetallic layered coordination polymer, [KDy(C8H3NO63(C8H5NO6]n·2n(C10H9N2·5n(H2O = [KDy(Hptc3(H3ptc]n·2n(Hbipy·5n(H2O, are described. The Dy3+ ion is coordinated by three O,N,O-tridentate doubly-deprotonated pyridine tri-carboxylate (Hptc ligands to generate a fairly regular DyO6N3 tri-capped trigonal prism, with the N atoms acting as the caps. The potassium ion is coordinated by an O,N,O-tridentate H3ptc molecule as well as monodentate and bidentate Hptc ligands to result in an irregular KNO9 coordination geometry. The ligands bridge the metal-atom nodes into a bimetallic, layered, coordination polymer, which extends as corrugated layers in the (010 plane, with the mono-protonated bipyridine cations and water molecules occupying the inter-layer regions: Unlike related structures, there are no dysprosium–water bonds. Many O–HLO and N–HLO hydrogen bonds consolidate the structure. Characterization and bioactivity data are described. Crystal data: C52H42DyKN8O29, Mr = 1444.54, triclinic,  (No. 2, Z = 2, a = 9.188(2 Å, b = 15.7332(17 Å, c = 19.1664(19 Å, α = 92.797(6°, β = 92.319(7°, γ = 91.273(9°, V = 2764.3(7 Å3, R(F = 0.029, wR(F2 = 0.084.

Bis(acetylacetonato-κ2O,O′(2-amino-1-methyl-1H-benzimidazole-κN3oxidovanadium(IV

Directory of Open Access Journals (Sweden)

Zukhra Ch. Kadirova

2009-07-01

Full Text Available The title mixed-ligand oxidovanadium(IV compound, [VO(C5H7O22(C8H9N3], contains a VIV atom in a distorted octahedral coordination, which is typical for such complexes. The vanadyl group and the N-heterocyclic ligand are cis to each other. The coordination bond is located at the endocyclic N atom of the benzimidazole ligand. Intramolecular hydrogen bonds between the exo-NH2 group H atoms and acetylacetonate O atoms stabilize the crystal structure.

Tetrakis(6-methyl-2,2′-bipyridine-1κ2N,N′;2κ2N,N′;3κ2N,N′;4κ2N,N′-tetra-μ-nitrato-1:2κ2O:O′;2:3κ3O:O′,O′′;2:3κ3O,O′:O′′;3:4κ2O:O′-tetranitrato-1κ4O,O′;4κ2O,O′-tetralead(II

Directory of Open Access Journals (Sweden)

Roya Ahmadi

2009-10-01

Full Text Available In the tetranuclear centrosymmetric title compound, [Pb4(NO38(C11H10N24], irregular PbN2O5 and PbN2O4 coordination polyhedra occur. The heptacoordinated lead(II ion is bonded to two bidentate and one monodentate nitrate ion and one bidentate 6-methyl-2,2′-bipyridine (mbpy ligand. The six-coordinate lead(II ion is bonded to one bidentate and two monodentate nitrate anions and one mbpy ligand. In the crystal, bridging nitrate anions lead to infinite chains propagating in [111]. A number of C—H...O hydrogen bonds may stabilize the structure.

Multiple anion...π interactions in tris(1,10-phenanthroline-κ(2)N,N')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate.

Science.gov (United States)

Setifi, Zouaoui; Domasevitch, Konstantin V; Setifi, Fatima; Mach, Pavel; Ng, Seik Weng; Petříček, Vaclav; Dušek, Michal

2013-11-01

In the ionic structure of the title compound, [Fe(C12H8N2)3](C9H5N4O2)2·H2O, the octahedral tris-chelate [Fe(phen)3](2+) dications [Fe-N = 1.9647 (14)-1.9769 (14) Å; phen is 1,10-phenathroline] afford one-dimensional chains by a series of slipped π-π stacking interactions [centroid-to-centroid distances = 3.792 (3) and 3.939 (3) Å]. The 1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide anions, denoted tcnoetOH(-), reveal an appreciable delocalization of π-electron density, involving the central propenide [C-C = 1.383 (3)-1.401 (2) Å] fragment and four nitrile groups, and this is also supported by density functional theory (DFT) calculations at the B97D/6-311+G(2d,2p) level. Primary noncovalent inter-moiety interactions comprise conventional O-H...O(N) and weak C-H...O(N) hydrogen bonding [O...O(N) = 2.833 (2)-3.289 (5) Å and C...O(N) = 3.132 (2)-3.439 (2) Å]. The double anion...π interaction involving a nitrile group of tcnoetOH(-) and two cis-positioned pyridine rings (`π-pocket') of [Fe(phen)3](2+) [N...centroid = 3.212 (2) and 3.418 (2) Å] suggest the relevance of anion...π stackings for charge-diffuse polycyanoanions and common M-chelate species.

Synthesis and X-ray structure of the dysprosium(III complex derived from the ligand 5-chloro-1,3-diformyl-2-hydroxybenzene-bis-(2-hydroxybenzoylhydrazone [Dy2(C22H16ClN4O53](SCN 3.(H2O.(CH3OH

Directory of Open Access Journals (Sweden)

Aliou H. Barry

2003-12-01

Full Text Available The title compound [Dy2(C22H16ClN4O53](SCN 3.(H2O.(CH3OH has been synthesized and its crystal structure determined by single X-ray diffraction at room temperature. The two nine coordinated Dy(III are bound to three macromolecules ligand through the phenolic oxygens of the p-chlorophenol moieties, the nitrogen atoms and the carbonyl functions of the hydrazonic moieties. The phenolic oxygen atoms of the 2-hydroxybenzoyl groups are not bonded to the metal ions. In the bases of the coordination polyhedra the six Dy-N bonds are in the range 2.563(13-2.656(13 Å and the twelve Dy-O bonds are in the range 2.281(10-2.406(10 Å.

Synthesis, characterization, electrochemical investigation and antioxidant activities of a new hybrid cyclohexaphosphate: Cu1.5Li(C2H10N2)P6O18·7H2O

Science.gov (United States)

Sleymi, Samira; Lahbib, Karima; Rahmouni, Nihed; Rzaigui, Mohamed; Besbes-Hentati, Salma; Abid, Sonia

2017-09-01

A new organic-inorganic hybrid transition metal phosphate, Cu1.5Li(C2H10N2)P6O18·7H2O, has been prepared and characterized by X-ray diffraction, spectroscopy (infrared, Raman, diffuse reflectance and UV-Vis) and thermal analysis (TG). In addition, its electrochemical behaviors, as well as its antioxidant and antibacterial activities, have been investigated. Its structure is built up by the alternate linkages between copper and phosphate polyhedra, forming puckered layers with intersecting 12-membered rings, in which the ethylenediammonium cations reside. This compound is the first framework structure constructed from cyclohexaphosphates and three distinct copper cations. Cyclic voltammetry study in an acetonitrile solution reveals the facile anodic oxidation of its organic part on a platinum disk and a progressive growing of a thin film, though the repetitive cycling of potential. The title compound was tested for its in vitro antioxidant activities by 1,1-diphenyl-2-picrylhydrazyl (DPPH), 2,2‧-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), Ferrous chelating ability (FIC) and Ferric Reducing Power (FRP) methods. The antioxidant activity of Cu1.5Li(C2H10N2)P6O18·7H2O was analyzed simultaneously with its antibacterial capacity against Escherichia coli, Salmonella typhimurium, Staphylococus aureus, Enterococcus feacium, Streptococcus agalactiae and Candida albicans. The tested compound showed significant antioxidant activities with low antibacterial properties.

SYNTHESIS AND STRUCTURAL CHARACTERISTICS OF BIS(CITRATEGERMANATES(IV (Hbipy2[Ge(HCit2]•2H2O AND [CuCl(bipy2]2[Ge(HCit2]•8H2O

Directory of Open Access Journals (Sweden)

Inna Seifullina

2016-12-01

Full Text Available The crystalline compounds (Hbipy2[Ge(HCit2]·2H2O (1 and CuCl(bipy2]2[Ge(HCit2]·8H2O (2 (where H4Cit is citric acid, bipy is 2,2ʹ-bipyridine were obtained for the fi rst time and their structures were determined by the single-crystal X-ray diffraction method. Compounds were characterized by IR spectroscopy, thermogravimetric (TGA and elemental analyses. Both compounds are formed with complex bis(citrategermanate anion and protonated 2,2’-bipyridine or [Cu(bipy2Cl]+ as cations in compounds 1 and 2, respectively.

catena-Poly[[[diaquacopper(II]-μ-2,2′-{[p-phenylenebis(oxymethylene]bis(pyridinium-3,1-diyl}diacetate] dibromide

Directory of Open Access Journals (Sweden)

Wei-Cheng Pan

2010-06-01

Full Text Available The title centrosymmetric coordination polymer, {[Cu(C22H20N2O6(H2O2]Br2}n, formed by the reaction of the flexible double betaine ligand 2,2′-{[p-phenylenebis(oxymethylene]bis(pyridine-3,1-diyl}diacetic acid with CuBr2, contains a Cu(II atom (overline1 symmetry which is surrounded by two water molecules and bridged by two anions in a square-planar coordination. In the crystal, polymeric zigzag chains are linked via O—H...Br interactions, forming a two-dimensional network extending parallel to (011.

Bis[2-(cyclopentyliminomethyl-5-methoxyphenolato]copper(II

Directory of Open Access Journals (Sweden)

Xiao-Hui Ji

2010-08-01

Full Text Available The title compound, [Cu(C13H16NO22], is a mononuclear copper(II complex derived from the Schiff base ligand 2-(cyclopentyliminomethyl-5-methoxyphenol and copper acetate. The CuII atom is four-coordinated by the phenolate O atoms and imine N atoms from two Schiff base ligands, in a highly distorted square-planar geometry. The O- and N-donor atoms are mutually trans and the dihedral angle between the two benzene rings is 55.8 (3°.

Aquachlorido{6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilodimethylidyne]diphenolato-κ2O1,N,N′,O1′}cobalt(III monohydrate

Directory of Open Access Journals (Sweden)

Jianxin Xing

2009-04-01

Full Text Available The title compound, [Co(C18H18N2O4Cl(H2O]·H2O, contains a distorted octahedral cobalt(III complex with a 6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilodimethylidyne]diphenolate ligand, a chloride and an aqua ligand, and also a disordered water solvent molecule (half-occupancy. The CoIII ion is coordinated in an N2O3Cl manner. Weak O—H...O hydrogen bonds may help to stabilize the crystal packing.

(Carbonato-κ(2)O,O')bis-(5,5'-dimethyl-2,2'-bipyridyl-κ(2)N,N')cobalt(III) bromide trihydrate.

Science.gov (United States)

Arun Kumar, Kannan; Meera, Parthsarathi; Amutha Selvi, Madhavan; Dayalan, Arunachalam

2012-04-01

In the title complex, [Co(CO(3))(C(12)H(12)N(2))(2)]Br·3H(2)O, the Co(III) cation has a distorted octa-hedral coordination environment. It is chelated by four N atoms of two different 5,5'-dimethyl-2,2'-bipyridyl (dmbpy) ligands in axial and equatorial positions, and by two O atoms of a carbonate anion completing the equatorial positions. Although the water mol-ecules are disordered and their H atoms were not located, there are typical O⋯O distances between 2.8 and 3.0 Å, indicating O-H⋯O hydrogen bonding. The crystal packing is consolidated by C-H⋯O and C-H⋯Br hydrogen bonds, as well as π-π stacking inter-actions between adjacent pyridine rings of the dmbpy ligands, with centroid-centroid distances of 3.694 (3) and 3.7053 (3) Å.

(2-Methyl-4-oxo-4H-pyran-3-olato-κ2O3,O4bis(triphenylphosphane-κPcopper(I–triphenylphosphane–methanol (1/1/1

Directory of Open Access Journals (Sweden)

Fabian M. A. Muller

2011-05-01

Full Text Available In the title compound, [Cu(C6H5O3(C18H15P2]·C18H15P·CH3OH, the pyran-4-one ring is appromimately planar (r.m.s deviation = 0.0138 Å, with the CuI atom 0.451 (5 Å out of the plane. The CuI atom has a distorted tetrahedral coordination. The O—Cu—O angle is 80.07 (8° and the P—Cu—P angle is 123.49 (3°. The crystal packing is stablized by intramolecular C—H...O interactions and intermolecular C—H...O and O—H...O interactions.

(Carbonato-κO,O')bis-(1,10-phenan-throline-κN,N')cobalt(III) nitrate monohydrate.

Science.gov (United States)

Andaç, Omer; Yolcu, Zuhal; Büyükgüngör, Orhan

2009-12-12

The crystal structure of the title compound, [Co(CO(3))(C(12)H(8)N(2))(2)]NO(3)·H(2)O, consists of Co(III) complex cations, nitrate anions and uncoordinated water mol-ecules. The Co(III) cation is chelated by a carbonate anion and two phenanthroline ligands in a distorted octa-hedral coordination geometry. A three-dimensional supra-molecular structure is formed by O-H⋯O and C-H⋯O hydrogen bonding, C-H⋯π and aromatic π-π stacking [centroid-centroid distance = 3.995 (1)Å] inter-actions.

Aqua{N-[1-(2-oxidophenylethylidene]-l-serinato}copper(II monohydrate

Directory of Open Access Journals (Sweden)

Qin-Long Peng

2009-12-01

Full Text Available In the title compound, [Cu(C11H11NO4(H2O]·H2O, each CuII ion is four-coordinated by one N and two O atoms from the tridentate Schiff base ligand, and by one O atom from the coordinated water molecule in a distorted square-planar geometry. Intermolecular O—H...O hydrogen bonds link complex molecules and solvent water molecules into flattened columns propagated in [100].

cis-Aquabis(2,2'-bipyridine-κ2N,N')-fluoridochromium(III) bis(perchlorate) dihydrate

DEFF Research Database (Denmark)

Birk, Torben; Bendix, Jesper

2010-01-01

The title mixed aqua-fluoride complex, [CrF(C(10)H(8)N(2))(2)(H(2)O)](ClO(4))(2)·2H(2)O, has been synthesized by aqua-tion of the corresponding difluoride complex using lanthan-ide(III) ions as F(-) acceptors. The complex crystallizes with a Cr(III) ion at the center of a distorted octa-hedral co......-hedral coordination polyhedron with a cis arrangement of ligands. The crystal packing shows a hydrogen-bonding pattern involving water mol-ecules, the coordinated F atom and the perchlorate anions....

(Benzoato-κObis(1,10-phenanthroline-κ2N,N′copper(II chloride benzoic acid disolvate

Directory of Open Access Journals (Sweden)

Wen-Xiang Huang

2010-05-01

Full Text Available In the title complex, [Cu(C7H5O2(C12H8N22]Cl·2C6H5COOH, the CuII ion is coordinated by one carboxylate O atom from a benzoate anion and four N atoms from two phenantroline ligands in a distorted five-coordinate trigonal-bipyramidal CuON4 chromophore. The Cu2+ and the Cl− ion are imposed by a twofold rotation axiss which also bisects the equally disordered benzoate anion. In the crystal, the molecules are assembled into chains along [010] by C—H...Cl, O—H...Cl and C—H...O hydrogen-bonding interactions. The resulting chains are further connected into two-dimensional supramolecular layers parallel to [100] by interchain π...π stacking interactions [centroid–centroid distance = 3.823 (5 Å] between the phenanthroline ligands and the benzoic acid molecules, and by C—H...O hydrogen-bonding interactions. Strong π...π stacking interactions between adjacent phenantroline ligands [3.548 (4 Å] assemble the layers into a three-dimensional supramolecular architecture.

Poly[[(μ4-benzene-1,3,5-tricarboxylato-κ4O1:O1′:O2:O3bis(2,2-bipyridine-κ2N,N′(μ2-hydroxidodicopper(II] trihydrate

Directory of Open Access Journals (Sweden)

Mohamed N. El-kaheli

2014-07-01

Full Text Available In the title two-dimensional coordination polymer, {[Cu2(C9H3O6(OH(C10H8N22]·3H2O}n, each of the two independent CuII atoms is coordinated by a bridging OH group, two O atoms from two benzene-1,3,5-tricarboxylate (L ligands and two N atoms from a 2,2- bipyridine (bipy ligand in a distorted square-pyramidal geometry. Each L ligand coordinates four CuII atoms, thus forming a polymeric layer parallel to the bc plane with bipy molecules protruding up and down. The lattice water molecules involved in O—H...· O hydrogen bonding are situated in the inner part of each layer. The crystal packing is consolidated by π–π interactions between the aromatic rings of bipy ligands from neigbouring layers [intercentroid distance = 3.762 (3 Å].

1-Methoxy-3-o-tolylbicyclo[2.2.2]oct-5-ene-2,2-dicarbonitrile

Directory of Open Access Journals (Sweden)

Orhan Büyükgüngör

2009-09-01

Full Text Available In the title compound, C18H18N2O, the cyclohexene and cyclohexane rings of the bicyclo[2.2.2]oct-5-ene unit adopt distorted boat conformations. In the crystal, molecules exist as C—H...N hydrogen-bonded centrosymmetric R22(14 dimers, which are further linked by C—H...π interactions.

Bis{N-[5-(4-methoxy?phen?yl)-1,3,4-oxa?diazol-2-yl]ethanimidamidato}copper(II)

OpenAIRE

Djebli, Yacine; Mosbah, Salima; Boufas, Sihem; Bencharif, Leila; Roisnel, Thierry

2010-01-01

The title compound, [Cu(C11H11N4O2)2], was prepared by solvothermal synthesis using 2-amino-5-(4-methoxyphenyl)-1,3,4-oxadiazole and copper sulfate pentahydrate in an acetonitrile solution. The CuII atom lies on an inversion center and is four-coordinated in a slightly distorted square-planar geometry by four N atoms of the ligands obtained from the formation of a bond between the amine N atom of the oxadiazole molecule and the nitrile C atom of the solvent. In the crystal structure an interm...

Bis(2,2′-bipyridine[1,9-bis(diphenylphosphanyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium]ruthenium(II hexafluoridophosphate dibromide dichloromethane disolvate monohydrate

Directory of Open Access Journals (Sweden)

Alain Igau

2013-12-01

Full Text Available In the cation of the title complex, [Ru(C31H32N3P2(C10H8N22](PF6(Br2·2CH2Cl2·H2O, the ruthenium ion is coordinated in a distorted octahedral geometry by two 2,2′-bipyridine (bpy ligands and a chelating cationic N-diphenylphosphino-1,3,4,6,7,8-hexahydro-2-pyrimido[1,2-a]pyrimidine [(PPh22-hpp] ligand. The tricationic charge of the complex is balanced by two bromide and one hexafluoridophosphate counter-anions. The compound crystallized with two molecules of dichloromethane (one of which is equally disordered about a Cl atom and a water molecule. In the crystal, one of the Br anions bridges two water molecules via O—H...Br hydrogen bonds, forming a centrosymmetric diamond-shaped R42(8 motif. The cation and anions and the solvent molecules are linked via C—H...F, C—H...Br, C—H...Cl and C—H...O hydrogen bonds, forming a three-dimensional network.

Tris(1,10-phenanthroline-κ2N,N′iron(II bis[(1,10-phenanthroline-κ2N,N′tetrakis(thiocyanato-κNchromate(III] acetonitrile trisolvate monohydrate

Directory of Open Access Journals (Sweden)

Volodymyr V. Bon

2012-05-01

Full Text Available Single crystals of the title heterometallic compound, [Fe(C12H8N23][Cr(NCS4(C12H8N2]2·3CH3CN·H2O or [Fe(Cphen3][Cr(NCS4(phen]2·3CH3CN·H2O, were prepared using the one-pot open-air reaction of iron powder, Reineckes salt and 1,10-phenanthroline (phen in acetonitrile. The asymetric unit consists of an [Fe(phen3]2+ cation, two [Cr(phen(NCS4]− anions, three acetonitrile solvent molecules and a water molecule. The Fe and Cr atoms both show a slightly distorted octahedral FeN6 and CrN6 coordination geometry with adjacent angles in the range 79.67 (12–95.21 (12°. No classical hydrogen bonding involving the water molecule is observed.

Structure of Sr3V10O28.22H2O

International Nuclear Information System (INIS)

Nieto, J.M.; Salagre, P.; Medina, F.; Sueiras, J.E.; Solans, X.

1993-01-01

The crystal structure of hydrated strontium decavanadate, Sr 3 V 10 O 28 .22H 2 O, has been determined. It contains two types of strontium ions: the first is coordinated to seven water molecules which define a pentagonal bipyramid; the second bonds to five molecules of water and three O atoms of different decavanadate ions, thereby bridging between decavanadate ions to produce layers of formula [Sr 2 V 10 O 38 H 20 ] n on the crystallographic plane (100). The heptacoordinated Sr and the five molecules of water associated with it are located between the different layers. (orig.)

2,2′-Bis{8-[(benzylaminomethylidene]-1,6-dihydroxy-5-isopropyl-3-methylnaphthalen-7(8H-one}

Directory of Open Access Journals (Sweden)

Shukhrat M. Hakberdiev

2013-11-01

Full Text Available The asymmetric unit of the title compound, C44H44N2O6, contains two independent molecules with similar conformations. The dihydronaphthalene ring systems are approximately planar [maximum deviations = 0.036 (2, 0.128 (2, 0.0.24 (2 and 0.075 (2 Å]. The dihedral angle between two dihydronaphthalene ring systems is 83.37 (4° in one molecule and 88.99 (4° in the other. The carbonyl O atom is linked with the adjacent hydroxy and imino groups via intramolecular O—H...O and N—H...O hydrogen bonds. In the crystal, molecules are linked through O—H...O hydrogen bonds into layers parallel to (001, and adjacent layers are further stacked by π–π interactions between dihydronaphthalene and phenyl rings into a three-dimensional supramolecular architecture. In the crystal, one of the isopropyl groups is disordered over two positions with an occupancy ratio of 0.684 (8:0.316 (8.

Bis{μ-2,2′-[1,1′-(ethane-1,2-diyldinitrilodiethylidyne]diphenolato-κ5O,N,N′,O′:O}bis[chloridomanganese(III

Directory of Open Access Journals (Sweden)

Robert D. Pike

2008-02-01

Full Text Available The title compound, [Mn2(C18H18N2O22Cl2], was synthesized by the reaction between manganese(II o-chlorobenzoate and the Schiff base generated in situ by the condensation of ethane-1,2-diamine and o-hydroxyacetophenone. The centrosymmetric dimer contains two Jahn–Teller-distorted manganese(III ions, each in an octahedral geometry, connected through two phenoxy bridges from two ligands.

Aqua[bis(2-ethyl-5-methyl-1H-imidazol-4-yl-κN3methane]oxalatocopper(II dihydrate

Directory of Open Access Journals (Sweden)

Yang-Hui Luo

2011-02-01

Full Text Available In the title compound, [Cu(C2O4(C13H20N4(H2O]·2H2O, the CuII atom exhibits a distorted square-pyramidal geometry with the two N atoms of the imidazole ligand and the two O atoms of the oxalate ligand forming the basal plane, while the O atom of the coordinated water molecule is in an apical position. The CuII atom is shifted 0.232 (2 Å out of the basal plane toward the water molecule. The asymmetric unit is completed by two solvent water molecules. These water molecules participate in the formation of an intricate three-dimensionnal network of hydrogen bonds involving the coordinated water molecule and the NH groups.

Bis(1,10-phenanthroline-κ2N,N′(sulfato-κOcopper(II ethanol monosolvate

Directory of Open Access Journals (Sweden)

Natthaya Meundaeng

2013-10-01

Full Text Available The crystal structure of the title compound, [Cu(SO4(C12H8N22]·C2H5OH, arises from the assembly of the neutral complex [Cu(SO4(C12H8N22] and an ethanol solvent molecule. The CuII ion is five-coordinate, surrounded by two pairs of N atoms from two independent N,N′-chelating 1,10-phenanthroline ligands, and one O atom of monodentate sulfate ligand, in a distorted trigonal-bipyramidal fashion. Spatial orientation of the ligands and the assembly in the solid state are stabilized by the C—H...O hydrogen-bonding interactions, established between the O atoms (from the sulfate ligand and the ethanol molecule and the neighbouring 1,10-phenanthroline molecules. There is also an offset face-to-face π–π stacking between the 1,10-phenanthroline ligands. The ethanol solvent molecule is disordered over two orientations in the ratio 0.663 (10:0.337 (10. The crystal examined was subject to racemic twinning and the refined twin fraction was 0.346 (19.

Diaqua?bis?(1,10-phenanthroline-?2 N,N?)manganese(II) sulfate hexa?hydrate

OpenAIRE

Zhang, Chun; Zhu, Hong-lin

2010-01-01

In the title compound, [Mn(C12H8N2)2(H2O)2]SO4·6H2O, the complex cations assemble into positively charged sheets parallel to (010) via intermolecular π–π stacking interactions with a mean interplanar distance of 3.410 (6) along [100] and 3.465 (5) Å along [001]. The sulfate anions and uncoordinated water molecules are interconnected between these layers by hydrogen bonds, forming negatively charged layers which are li...

Bis{N-[5-(4-methoxyphenyl-1,3,4-oxadiazol-2-yl]ethanimidamidato}copper(II

Directory of Open Access Journals (Sweden)

Yacine Djebli

2010-04-01

Full Text Available The title compound, [Cu(C11H11N4O22], was prepared by solvothermal synthesis using 2-amino-5-(4-methoxyphenyl-1,3,4-oxadiazole and copper sulfate pentahydrate in an acetonitrile solution. The CuII atom lies on an inversion center and is four-coordinated in a slightly distorted square-planar geometry by four N atoms of the ligands obtained from the formation of a bond between the amine N atom of the oxadiazole molecule and the nitrile C atom of the solvent. In the crystal structure an intermolecular N—H...N hydrogen bond links inversion-related molecules.

Crystal structure of (1S,3R,8R,10S-2,2-dichloro-10-hydroxy-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodecan-9-one

Directory of Open Access Journals (Sweden)

Ahmed Benzalim

2016-05-01

Full Text Available The asymmetric unit of the title compound, C16H24Cl2O2, contains two independent molecules (A and B which are built from three fused rings, viz. a seven-membered heptane ring, a six-membered cyclohexyl ring bearing a ketone and an alcohol group, and a cyclopropane ring bearing two Cl atoms. In the crystal, the two molecules are linked via two O—H...O hydrogen bonds, forming an A–B dimer with an R22(10 ring motif. The A molecules of these dimers are linked via a C—H...O hydrogen bond, forming chains propagating along the a-axis direction. Both molecules have the same absolute configuration, i.e. 1S,3R,8R,10S, which is based on the synthetic pathway and further confirmed by resonant scattering [Flack parameter = 0.03 (5].

Aquachlorido{6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene]diphenolato-κ2O1,N,N′,O1′}cobalt(III dimethylformamide monosolvate

Directory of Open Access Journals (Sweden)

Yun Wei

2012-04-01

Full Text Available In the title compound, [Co(C18H18N2O4Cl(H2O]·C3H7NO, the CoIII ion is six-coordinated by a tetradentate 6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene]diphenolate ligand, with a chloride ion and an aqua ligand in the apical positions. The compound crystallized as a dimethylformamide (DMF monosolvate. In the crystal, complex molecules are linked via O—Hwater...O hydrogen bonds to form a dimer-like arrangement. These dimers are linked via a C—H...Cl interaction, and the DMF molecule is linked to the complex molecule by C—H...O interactions.

Bis[2-(2H-benzotriazol-2-yl-4-methylphenolato]palladium(II

Directory of Open Access Journals (Sweden)

Chen-Yen Tsai

2009-06-01

Full Text Available In the title complex, [Pd(C13H10N3O2], the PdII atom is tetracoordinated by two N atoms and two O atoms from two bidentate 2-(2H-benzotriazol-2-yl-4-methylphenolate ligands, forming a square-planar environment. The asymmetric unit contains one half molecule in which the Pd atom lies on a centre of symmetry.

Bis[2-(2-pyridylmethyleneaminobenzenesulfonato-κ3N,N′,O]cadmium(II dihydrate

Directory of Open Access Journals (Sweden)

Miao Ou-Yang

2008-11-01

Full Text Available The title complex, [Cd(Paba2]·2H2O or [Cd(C12H9N2O3S2]·2H2O, was synthesized by the reaction of the potassium salt of 2-(2-pyridylmethyleneaminobenzenesulfonic acid (PabaK with CdCl2·2.5H2O in methanol. The CdII atom lies on a crystallographic twofold axis and is coordinated by four N atoms and two O atoms from two deprotonated tridentate 2-(2-pyridylmethyleneaminobenzenesulfonate ligands in a slightly distorted octahedral environment. There are extensive hydrogen bonds of the type O—H...O between the uncoordinated water molecules and the sulfonate O atoms, through which the complex forms a layered structure parallel to (001.

(Carbonato-κ2 O,O′)bis­(1,10-phenan­throline-κ2 N,N′)cobalt(III) nitrate monohydrate

Science.gov (United States)

Andaç, Ömer; Yolcu, Zuhal; Büyükgüngör, Orhan

2010-01-01

The crystal structure of the title compound, [Co(CO3)(C12H8N2)2]NO3·H2O, consists of CoIII complex cations, nitrate anions and uncoordinated water mol­ecules. The CoIII cation is chelated by a carbonate anion and two phenanthroline ligands in a distorted octa­hedral coordination geometry. A three-dimensional supra­molecular structure is formed by O—H⋯O and C—H⋯O hydrogen bonding, C—H⋯π and aromatic π–π stacking [centroid–centroid distance = 3.995 (1)Å] inter­actions. PMID:21579944

Bis(1,10-phenanthroline-κ2N,N′(sulfato-Ocopper(II ethane-1,2-diol monosolvate

Directory of Open Access Journals (Sweden)

Kai-Long Zhong

2011-09-01

Full Text Available In the title compound, [Cu(SO4(C12H8N22]·C2H6O2, the CuII ion is five-coordinated in a distorted square-pyramidal manner by four N atoms from two chelating 1,10-phenanthroline (phen ligands and one O atom from a monodentate sulfate anion. The four N atoms comprise a square and the one O atom the apex of a square pyramid. The two chelating N2C2 groups are oriented at 71.1 (2°. In the crystal, the components are connected by intermolecular O—H...O hydrogen bonding. The presence of pseudosymmetry in the structure suggests the higher symmetry space group C2/c, but attempts to refine the structure in this space group resulted in an unsatisfactory model.

Bis(1H-imidazole-κN3bis(1-naphthaleneacetato-κ2O,O′cadmium(II

Directory of Open Access Journals (Sweden)

Hong-Mian Wu

2008-05-01

Full Text Available In the mononuclear title compound, [Cd(C12H9O22(C3H4N22], the CdII centre has a distorted octahedral coordination geometry defined by four O atoms from two naphthaleneacetate ligands and two N atoms from two imidazole ligands. The molecules are linked by N—H...O hydrogen bonds, forming a layer network.

Tris(dibenzoylmethanido-κ2O,O′[(6S,8S-(+-7,7-dimethyl-3-(2-pyridyl-5,6,7,8-tetrahydro-6,8-methanoisoquinoline-κ2N,N′]gadolinium(III

Directory of Open Access Journals (Sweden)

Xi-Li Li

2009-09-01

Full Text Available In the title compound, [Gd(C15H11O23(C17H18N2], the GdIII atom is coordinated by six O atoms from three β-diketonate ligands and two N atoms from a chiral ligand LS,S-(+-7,7-dimethyl-3-(2-pyridyl-5,6,7,8-tetrahydro-6,8-methanoisoquinoline, in a coordination geometry best described as distorted square-antiprismatic.

Low-dimensional compounds containing cyanide groups. XXV. Synthesis, spectroscopic properties and crystal structures of two ionic iron(II) complexes with tricyanomethanide: tris(1,10-phenanthroline-κ(2)N,N')iron(II) bis(tricyanomethanide) and tris(2,2'-bipyridine-κ(2)N,N')iron(II) bis(tricyanomethanide) sesquihydrate.

Science.gov (United States)

Potočňák, Ivan; Váhovská, Lucia; Herich, Peter

2014-05-01

Two new diamagnetic coordination compounds, [Fe(phen)3][C(CN)3]2, (I), and [Fe(bpy)3][C(CN)3]2·1.5H2O, (II), have been synthesized and characterized by single-crystal X-ray diffraction analysis, and IR and UV-Vis spectroscopy (phen is 1,10-phenanthroline, C12H8N2, and bpy is 2,2'-bipyridine, C10H8N2). Both compounds are ionic with distorted octahedral [Fe(phen)3](2+) or [Fe(bpy)3](2+) complex cations, with average Fe-N distances of 1.977 (2) and 1.971 (3) Å, respectively, and two uncoordinated planar tricyanomethanide, or [C(CN)3](-), counter-anions balancing the positive charges of the cations. Solvent water molecules and tcm anions in (II) are linked via O-H...N hydrogen bonds into negatively charged layers and the interlayer space is filled by [Fe(bpy)3](2+) cations. The structures of (I) and (II) are stabilized by π-π interactions between the stacked aromatic rings of the phen ligands of two adjacent cations and by O-H...N hydrogen bonds, respectively, and also by π-π stacking interactions between phen and tcm units in (I).

(3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olato-κ2O,Obis[2-(2-pyridylphenyl-κ2C1,N]iridium(III

Directory of Open Access Journals (Sweden)

Kaijun Luo

2011-11-01

Full Text Available The title compound, [Ir(C11H8N2(C17H19O2], has an octahedral coordination geometry around the IrIII atom, retaining the cis-C,C,trans–N,N chelate disposition of the two 2-phenylpyridine ligands. The chelate rings are nearly mutually perpendicular [the interplanar angles range from 85.48 (17 to 89.17 (19°]. The two 2-(2-pyridylphenyl ligands are approximately planar, with the plane of the phenyl ring being inclined to that of the pyridine ring by 2.3 (3 and 5.1 (3° in the two ligands. The interplanar angle between the phenyl ring in 3-benzoyl-camphor and the IrO2C3 chelate ring is 35.5 (2°.

(Bipyridine-κ2N,N′chlorido[N-(2-hydroxyethyl-N-isopropyldithiocarbamato-κ2S,S′]zinc(II

Directory of Open Access Journals (Sweden)

Fatin Allia Mohamad

2012-07-01

Full Text Available The ZnII atom in the title compound, [Zn(C6H12NOS2Cl(C10H8N2], is coordinated by a chelating N-2-hydroxyethyl-N-isopropyldithiocarbamate ligand, a 2,2′-bipyridine ligand and a Cl atom. The resulting ClN2S2 donor set defines a distorted square-pyramidal coordination geometry. Helical supramolecular chains sustained by O—H...S hydrogen bonds and propagating along the b axis feature in the crystal packing. A three-dimensional architecture is stabilized by C—H...O, C—H...S and C—H...Cl interactions.

Bis(2,2′-bipyrid­yl)bromidocopper(II) bromide bromo­acetic acid hemihydrate

OpenAIRE

Liu, Yaru; Sun, Junshan; Wang, Xinli

2009-01-01

In the title compound, [CuBr(C10H8N2)2]Br·BrCH2COOH·0.5H2O, the CuII ion is coordinated by four N atoms [Cu—N = 1.985 (6)–2.125 (7) Å] from two 2,2′-bipyridine ligand molecules and a bromide anion [Cu—Br = 2.471 (2) Å] in a distorted trigonal-bipyramidal geometry. Short centroid–centroid distances [3.762 (5) and 3.867 (5) 
...

Tris(2,2′-bipyridine-κ2N,N′cobalt(III bis[bis(pyridine-2,6-dicarboxylato-κ3O2,N,O6cobaltate(III] perchlorate dimethylformamide hemisolvate 1.3-hydrate

Directory of Open Access Journals (Sweden)

Irina A. Golenya

2012-10-01

Full Text Available In the title compound, [Co(C10H8N23][Co(C7H3NO42]2(ClO4·0.5C3H7NO·1.3H2O, the CoIII atom in the complex cation is pseudooctahedrally coordinated by six N atoms of three chelating bipyridine ligands. The CoIII atom in the complex anion is coordinated by two pyridine N atoms and four carboxylate O atoms of two doubly deprotonated pyridine-2,6-dicarboxylate ligands in a distorted octahedral geometry. One dimethylformamide solvent molecule and two water molecules are half-occupied and one water molecule is 0.3-occupied. O—H...O hydrogen bonds link the water molecules, the perchlorate anions and the complex anions. π–π interactions between the pyridine rings of the complex anions are also observed [centroid–centroid distance = 3.804 (3 Å].

(E,E-6,6′-Dimethoxy-2,2′-[o-phenylenebis(nitrilomethylidyne]diphenol

Directory of Open Access Journals (Sweden)

Yong Wang

2009-04-01

Full Text Available In the title compound, C22H20N2O4, the central benzene ring forms dihedral angles of 3.2 (2 and 61.1 (1° with the two outer substituted benzene rings. Intramolecular O—H...N hydrogen bonds are formed by both hydroxyl groups.

Synthesis, structure and magnetic behavior of a new three-dimensional Manganese phosphite-oxalate: [C2N2H10][Mn2II(OH2)2(HPO3)2(C2O4)

International Nuclear Information System (INIS)

Ramaswamy, Padmini; Mandal, Sukhendu; Natarajan, Srinivasan

2009-01-01

A novel manganese phosphite-oxalate, [C 2 N 2 H 10 ][Mn 2 II (OH 2 ) 2 (HPO 3 ) 2 (C 2 O 4 )] has been hydothermally synthesized and its structure determined by single-crystal X-ray diffraction. The structure consists of neutral manganese phosphite layers, [Mn(HPO 3 )] ∞ , formed by MnO 6 octahedra and HPO 3 units, cross-linked by the oxalate moieties. The organic cations occupy the middle of the 8-membered one-dimensional channels. Magnetic studies indicate weak antiferromagnetic interactions between the Mn 2+ ions. - Abstract: A new antiferromagnetic three-dimensional inorganic-organic hybrid compound, [C 2 N 2 H 10 ][Mn 2 II (OH 2 ) 2 (HPO 3 ) 2 (C 2 O 4 )] has been prepared hydrothermally. The compound has neutral manganese layers pillared by oxalate units. The neutral manganese layers are shown here. Display Omitted

Synthesis and characterization of polymer eight-coordinate (enH 2)[Y III(pdta)(H 2O)] 2·10H 2O as well as the interaction of [Y III(pdta)(H 2O)] 22- with BSA

Science.gov (United States)

Liu, Bin; Wang, Jun; Wang, Xin; Liu, Bing-Mi; He, Ling-Ling; Xu, Shu-Kun

2010-12-01

The eight-coordinate (enH 2)[Y III(pdta)(H 2O)] 2·10H 2O (en = ethylenediamine and H 4pdta = 1,3-propylenediamine- N, N, N', N'-tetraacetic acid) was synthesized, meanwhile its molecular and crystal structures were determined by single-crystal X-ray diffraction technology. The interaction between [Y III(pdta)(H 2O)] 22- and bovine serum albumin (BSA) was investigated by UV-vis and fluorescence spectra. The results indicate that [Y III(pdta)(H 2O)] 22- quenched effectively the intrinsic fluorescence of BSA via a static quenching process with the binding constant ( Ka) of the order of 10 4. Meanwhile, the binding and damaging sites to BSA molecules were also estimated by synchronous fluorescence. Results indicate that the hydrophobic environments around Trp and Tyr residues were all slightly changed. The thermodynamic parameters (Δ G = -25.20 kJ mol -1, Δ H = -26.57 kJ mol -1 and Δ S = -4.58 J mol -1 K -1) showed that the reaction was spontaneous and exothermic. What is more, both Δ H and Δ S were negative values indicated that hydrogen bond and Van der Waals forces were the predominant intermolecular forces between [Y III(pdta)(H 2O)] 22- and BSA.

Crystal structure of (1S,2R,6R,7R,8S,12S-4,10,17-triphenyl-15-thia-4,10-diazapentacyclo[5.5.5.01,16.02,6.08,12]heptadeca-13,16-diene-3,5,9,11-tetrone p-xylene hemisolvate

Directory of Open Access Journals (Sweden)

Wayland E. Noland

2014-12-01

Full Text Available The title tetrone compound, C32H22N2O4S· 0.5C8H10, is the major product (50% yield of an attempted Diels–Alder reaction of 2-(α-styrylthiophene with N-phenylmaleimide (2 equivalents in toluene. Recrystallization of the resulting powder from p-xylene gave the title hemisolvate; the p-xylene molecule is located about an inversion center. In the crystal, the primary tetrone contacts are between a carbonyl O atom and the four flagpole H atoms of the bicyclo[2.2.2]octene core, forming chains along [001].

Magnetic measurements and neutron diffraction study of the layered hybrid compounds Mn(C8H4O4)(H2O)2 and Mn2(OH)2(C8H4O4)

International Nuclear Information System (INIS)

Sibille, Romain; Mesbah, Adel; Mazet, Thomas; Malaman, Bernard; Capelli, Silvia; François, Michel

2012-01-01

Mn(C 8 H 4 O 4 )(H 2 O) 2 and Mn 2 (OH) 2 (C 8 H 4 O 4 ) layered organic–inorganic compounds based on manganese(II) and terephthalate molecules (C 8 H 4 O 4 2− ) have been studied by DC and AC magnetic measurements and powder neutron diffraction. The dihydrated compound behaves as a 3D antiferromagnet below 6.5 K. The temperature dependence of its χT product is typical of a 2D Heisenberg system and allows determining the in-plane exchange constant J≈−7.4 K through the carboxylate bridges. The magnetic structure confirms the in-plane nearest neighbor antiferromagnetic interactions and the 3D ordering. The hydroxide based compound also orders as a 3D antiferromagnet with a higher Néel temperature (38.5 K). Its magnetic structure is described from two antiferromagnetically coupled ferromagnetic sublattices, in relation with the two independent metallic sites. The isothermal magnetization data at 2 K are consistent with the antiferromagnetic ground-state of these compounds. However, in both cases, a slope change points to field-induced modification of the magnetic structure. - Graphical abstract: The macroscopic magnetic properties and magnetic structures of two metal-organic frameworks based on manganese (II) and terephthalate molecules are presented. Highlights: ► Magnetic study of Mn(C 8 H 4 O 4 )(H 2 O) 2 and Mn 2 (OH) 2 (C 8 H 4 O 4 ). ► Two compounds with common features (interlayer linker/distance, S=5/2 spin). ► Magnetic measurements quantitatively analyzed to deduce exchange constants. ► Magnetic structures determined from neutron powder diffraction experiments.

cis-Aquabis(2,2′-bipyridine-κ2N,N′fluoridochromium(III bis(perchlorate dihydrate

Directory of Open Access Journals (Sweden)

Torben Birk

2010-02-01

Full Text Available The title mixed aqua–fluoride complex, [CrF(C10H8N22(H2O](ClO42·2H2O, has been synthesized by aquation of the corresponding difluoride complex using lanthanide(III ions as F− acceptors. The complex crystallizes with a CrIII ion at the center of a distorted octahedral coordination polyhedron with a cis arrangement of ligands. The crystal packing shows a hydrogen-bonding pattern involving water molecules, the coordinated F atom and the perchlorate anions

Bis(μ-2-methylquinolin-8-olato-κ3N,O:O;κ3O:N,O-bis[(methanol-κO(nitrato-κ2O,O′lead(II

Directory of Open Access Journals (Sweden)

2009-03-01

Full Text Available The molecule of the title compound, [Pb2(C10H8NO2(NO32(CH3OH2], lies about a centre of inversion. The Pb atom is chelated by nitrate and substituted quinolin-8-olate anions. The O atom of the quinolin-8-olate also bridges, to confer a six-coordinate status on the metal centre. When a longer Pb...O interaction is considered, the geometry approximates a Ψ-cube in which one of the sites is occupied by a stereochemically active lone pair.

Bis{6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(iminomethylene]diphenolato(1.5−-κ4O,N,N′,O′}praeseodymium(III

Directory of Open Access Journals (Sweden)

Da-Qi Wang

2009-02-01

Full Text Available The title compound, [Pr(C18H22.5N2O42], is isotypic with its Er and Tb analogues. All interatomic distances, angles and the hydrogen bond geometry are very similar for the three structures..

Bis(μ-carboxylatoethylphosphonatobis[aqua(2,2′-bipyridinemanganese(II

Directory of Open Access Journals (Sweden)

Shao-Ming Ying

2008-01-01

Full Text Available The title compound, [Mn2(HO3PCH2CH2COO2(C8H8N22(H2O2], was obtained by hydrothermal synthesis. The manganese(II ions are six-coordinate and are linked by two 2-carboxyethylphosphonate ligands, forming a centrosymmetric dimer. The Mn ions adopts a distorted octahedral coordination geometry. The dimers are further linked by O—H...O hydrogen bonds and π–π stacking interactions [centroid–centroid distance 4.2754 (4 Å].

1,4-Dihydroxyquinoxaline-2,3(1H,4H-dione

Directory of Open Access Journals (Sweden)

Wolfgang Frey

2008-03-01

Full Text Available The asymmetric unit of the title compound, C8H6N2O4, contains one half-molecule; a twofold rotation axis bisects the molecule. The quinoxaline ring is planar, which can be attributed to electron delocalization. In the crystal structure, intermolecular O—H...O hydrogen bonds link the molecules into R22(10 motifs, leading to layers, which interact via phenyl–phenyl interactions (C...C distances in the range 3.238–3.521 Å.

Zoledronate complexes. III. Two zoledronate complexes with alkaline earth metals: [Mg(C(5)H(9)N(2)O(7)P(2))(2)(H(2)O)(2)] and [Ca(C(5)H(8)N(2)O(7)P(2))(H(2)O)](n).

Science.gov (United States)

Freire, Eleonora; Vega, Daniel R; Baggio, Ricardo

2010-06-01

Diaquabis[dihydrogen 1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-kappa(2)O,O']magnesium(II), [Mg(C(5)H(9)N(2)O(7)P(2))(2)(H(2)O)(2)], consists of isolated dimeric units built up around an inversion centre and tightly interconnected by hydrogen bonding. The Mg(II) cation resides at the symmetry centre, surrounded in a rather regular octahedral geometry by two chelating zwitterionic zoledronate(1-) [or dihydrogen 1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonate] anions and two water molecules, in a pattern already found in a few reported isologues where the anion is bound to transition metals (Co, Zn and Ni). catena-Poly[[aquacalcium(II)]-mu(3)-[hydrogen 1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato]-kappa(5)O:O,O':O',O''], [Ca(C(5)H(8)N(2)O(7)P(2))(H(2)O)](n), consists instead of a Ca(II) cation in a general position, a zwitterionic zoledronate(2-) anion and a coordinated water molecule. The geometry around the Ca(II) atom, provided by six bisphosphonate O atoms and one water ligand, is that of a pentagonal bipyramid with the Ca(II) atom displaced by 0.19 A out of the equatorial plane. These Ca(II) coordination polyhedra are ;threaded' by the 2(1) axis so that successive polyhedra share edges of their pentagonal basal planes. This results in a strongly coupled rhomboidal Ca(2)-O(2) chain which runs along [010]. These chains are in turn linked by an apical O atom from a -PO(3) group in a neighbouring chain. This O-atom, shared between chains, generates strong covalently bonded planar arrays parallel to (100). Finally, these sheets are linked by hydrogen bonds into a three-dimensional structure. Owing to the extreme affinity of zoledronic acid for bone tissue, in general, and with calcium as one of the major constituents of bone, it is expected that this structure will be useful in modelling some of the biologically interesting processes in which the drug takes part.

Synthesis and crystal structure of trans-[Ni(pyzdcH)M 2 (H 2 O) 2 ...

African Journals Online (AJOL)

The determined structure of the title compound C24H20Ni2N8O20 consists of the mononuclear trans-[Ni(pyzdc)2(H2O)2], (pyzdc = pyrazine-2,3- dicarboxylate). The Ni(II) atom is hexa-coordinated by two (pyzdcH)- groups and two water molecules. The coordinated water molecules are in trans-diaxial positions and the ...

Diaqua{6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethylidyne]diphenolato-κ2O,N,N′,O′}manganese(III perchlorate 18-crown-6 hemisolvate monohydrate

Directory of Open Access Journals (Sweden)

Ming-Ming Yu

2009-02-01

Full Text Available In the cation of the title compound, [Mn(C18H18N2O4(H2O2]ClO4·0.5C12H24O6·H2O, the MnIII ion is coordinated by two water O atoms, and two O atoms and two N atoms from the tetradentate 6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethylidyne]diphenolate ligand, completing a distorted octahedral geometry. One O atom of the 18-crown-6-ether is disordered over two positions with occupancies of 0.70 (2 and 0.30 (2.

Bis(2,6-dihydroxybenzoato-κ2O1,O1′(nitrato-κ2O,O′bis(1,10-phenanthroline-κ2N,N′cerium(III

Directory of Open Access Journals (Sweden)

Hongxiao Jin

2011-01-01

Full Text Available The mononuclear title complex, [Ce(C7H5O32(NO3(C12H8N22], is isostructural to other related lanthanide structures. The Ce atom is in a pseudo-bicapped square-antiprismatic geometry formed by four N atoms from two chelating 1,10-phenanthroline (phen ligands and by six O atoms, four from two 2,6-dihydroxybenzoate (DHB ligands and the other two from a nitrate anion. π–π stacking interactions between phen and DHB ligands [centroid–centroid distances = 3.513 (3 and 3.762 (2 Å] and phen and phen ligands [face-to-face separation = 3.423 (7 Å] of adjacent complexes stabilize the crystal structure. Intramolecular O—H...O hydrogen bonds are observed in the DHB ligands.

Volume properties and refraction of aqueous solutions of bisadducts of light fullerene C60 and essential amino acids lysine, threonine, and oxyproline (C60(C6H13N2O2)2, C60(C4H8NO3)2, and C60(C5H9NO2)2) at 25°C

Science.gov (United States)

Semenov, K. N.; Ivanova, N. M.; Charykov, N. A.; Keskinov, V. A.; Kalacheva, S. S.; Duryagina, N. N.; Garamova, P. V.; Kulenova, N. A.; Nabieva, A.

2017-02-01

Concentration dependences of the density of aqueous solutions of bisadducts of light fullerene C60 and essential amino acids are studied by pycnometry. Concentration dependences of the average molar volumes and partial volumes of components (H2O and corresponding bisadducts) are calculated for C60(C6H13N2O2)2-H2O, C60(C4H8NO3)2-H2O, and C60(C5H9NO2)2-H2O binary systems at 25°C. Concentration dependences of the indices of refraction of C60(C6H13N2O2)2-H2O, C60(C4H8NO3)2-H2O, and C60(C5H9NO2)2-H2O binary systems are determined at 25°C. The concentration dependences of specific refraction and molar refraction of bisadducts and aqueous solutions of them are calculated.

1,5-Dimethyl-2-phenyl-1H-pyrazol-3(2H-one–4,4′-(propane-2,2-diylbis[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one] (1/1

Directory of Open Access Journals (Sweden)

Krzysztof Lyczko

2013-01-01

Full Text Available The asymmetric unit of the title compound, C11H12N2O·C25H28N4O2, contains two different molecules. The smaller is known as antipyrine [systematic name: 1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one] and the larger is built up from two antypirine molecules which are connected through a C atom of the pyrazolone ring to a central propanyl part [systematic name: 4,4′-(propane-2,2-diylbis[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one]. Intramolecular C—H...O hydrogen bonds occur in the latter molecule. In the crystal, C—H...O hydrogen bonds link the molecules into a two-dimensional network parallel to (001.

tert-Butyl 3-(8-bromo-4H,10H-1,2-oxazolo[4,3-c][1]benzoxepin-10-yl-2-methyl-1H-indole-1-carboxylate

Directory of Open Access Journals (Sweden)

Ankur Trigunait

2010-08-01

Full Text Available In the title compound, C25H23BrN2O4, the seven-membered ring adopts a twisted-boat conformation. The indole ring system is planar within 0.021 (2 Å and the ester group [–C(=O—O—C–] is almost coplanar with it [dihedral angle = 3.0 (2°]. The conformation of the ester group is influenced by intramolecular C—H...O interactions. In the crystal structure, molecules are linked into chains along the b axis by C—H...N hydrogen bonds.

catena-Poly[[copper(II-bis[μ-bis(3,5-dimethyl-1H-pyrazol-4-yl selenide

Directory of Open Access Journals (Sweden)

Maksym Seredyuk

2009-11-01

Full Text Available In the title compound, {[Cu(C10H14N4Se2](ClO42}n, the CuII ion is located on a twofold rotation axis and has a tetragonally distorted square-planar geometry constituted by four N atoms. A pair of bis(3,5-dimethyl-1H-pyrazol-4-yl selenide (L ligands bridges the copper centers into a polymeric chain extending along [001]. The perchlorate anions are involved in intermolecular N—H...O hydrogen bonding, which links the chains into layers parallel to the bc plane.

Triaquabis(1H-imidazolebis[μ2-2-(oxaloaminobenzoato(3−]dicopper(IIcalcium(II heptahydrate

Directory of Open Access Journals (Sweden)

Peng Zhang

2008-02-01

Full Text Available In the title heterotrinuclear coordination compound, [CaCu2(C9H4NO52(C3H4N22(H2O3]·7H2O, the Ca2+ cation is in a pentagonal–bipyramidal geometry and bridges two (1H-imidazole[2-(oxaloaminobenzoato(3−]copper(II units in its equatorial plane. Each CuII atom has a normal square-planar geometry. The molecule has approximate local (non-crystallographic mirror symmetry and 23 classical hydrogen bonds are found in the crystal structure.

A novel organic–inorganic hybrid with Anderson type polyanions as building blocks: (C{sub 6}H{sub 10}N{sub 3}O{sub 2}){sub 2}Na(H{sub 2}O){sub 2}[Al(OH){sub 6}Mo{sub 6}O{sub 18}]·6H{sub 2}O

Energy Technology Data Exchange (ETDEWEB)

Thabet, Safa, E-mail: safathabet@hotmail.fr [Laboratoire de matériaux et cristallochimie, Département de chimie, Institut Supérieur des Sciences Appliquées et Technologier, Avenue El Mourouj, 5111 Mahdia (Tunisia); Ayed, Brahim, E-mail: brahimayed@yahoo.fr [Laboratoire de matériaux et cristallochimie, Département de chimie, Institut Supérieur des Sciences Appliquées et Technologier, Avenue El Mourouj, 5111 Mahdia (Tunisia); Haddad, Amor [Laboratoire de matériaux et cristallochimie, Département de chimie, Institut Supérieur des Sciences Appliquées et Technologier, Avenue El Mourouj, 5111 Mahdia (Tunisia)

2012-11-15

Graphical abstract: Display Omitted Highlights: ► Synthesis of a novel inorganic–organic hybrid compound based on Anderson polyoxomolybdates. ► Characterization by X-ray diffraction, IR and UV–Vis spectroscopies of the new compound. ► Potential applications in catalysis, biochemical analysis and electrical conductivity of the organic–inorganic compound. -- Abstract: A new organic–inorganic hybrid compound based on Anderson polyoxomolybdates, (C{sub 6}H{sub 10}N{sub 3}O{sub 2}){sub 2}Na(H{sub 2}O){sub 2}[Al(OH){sub 6}Mo{sub 6}O{sub 18}]·6H{sub 2}O (1) have been isolated by the conventional solution method and characterized by single-crystal X-ray diffraction, infrared, ultraviolet spectroscopy and Thermogravimetric Analysis (TGA). This compound crystallized in the triclinic system, space group P−1, with a = 94.635(1) Å, b = 10.958(1) Å, c = 11.602(1) Å, α = 67.525(1)°, β = 71.049(1)°, γ = 70.124(1)° and Z = 1. The crystal structures of the compounds exhibit three-dimensional supramolecular assembly based on the extensive hydrogen bonding interactions between organic cations, sodium cations, water molecules and Anderson polyoxoanions. The infrared spectrum fully confirms the X-ray crystal structure and the UV spectrum of the title compound exhibits an absorption peak at 210 nm.

Solid-state synthesis, structure and properties of a novel open-framework cadmium selenite bromide: [Cd10(SeO3)8Br4]·HBr·H2O

International Nuclear Information System (INIS)

Chen, Wen-Tong; Wang, Ming-Sheng; Wang, Guan-E; Chen, Hui-Fen; Guo, Guo-Cong

2013-01-01

A novel open-framework cadmium selenite bromide, [Cd 10 (SeO 3 ) 8 Br 4 ]·HBr·H 2 O (1), has been obtained by a solid-state reaction at 450 °C, and the structure has been determined by single-crystal X-ray diffraction analysis. Compound 1 crystallizes in Pbcm of the orthorhombic system: a=10.882(3), b=16.275(5), c=18.728(6) Å, V=3317(2) Å 3 , R1/wR2=0.0411/0.0659. Compound 1 is characteristic of a novel 3-D open-framework structure, composing ∞ 2 [CdSeO 3 ] layers and the pillars of edge-shared CdO 3 Br 2 square pyramids. The lattice water molecules and the HBr molecules locate in the voids of the framework. Optical absorption spectrum of 1 reveals the presence of an optical gap of 1.65 eV. Solid-state photoluminescent study indicates that compound 1 exhibits strong violet emission. TG–DSC measurement shows that compound 1 is thermally stable up to 200 °C. - Graphical abstract: A metal selenite halide has been synthesized and features a 3-D open-framework structure, composing edge-shared CdO 8 decahedra and pillars of edge-sharing pentahedra. UV–vis, TG–DSC and luminescent measurements are also reported. Highlights: • This paper reports a novel cadmium selenite bromide obtained by an intermediate-temperature solid-state reaction. • The title compound is characteristic of a novel 3-D open-framework structure, composing ∞ 2 [CdSeO 3 ] layers and the pillars of edge-shared CdO 3 Br 2 square pyramids. • The title compound is thermally stable up to 200 °C. • The title compound has an optical gap of 1.65 eV and exhibits strong violet emission

catena-Poly[copper(II-{μ3-4,4′-dibromo-2,2′-[butane-1,4-diylbis(nitrilomethanylylidene]diphenolato-κ4N,O:N′,O′:O′}

Directory of Open Access Journals (Sweden)

Hadi Kargar

2011-04-01

Full Text Available The asymmetric unit of the title coordination polymer, [Cu(C18H16Br2N2O2]n, consists of a Schiff base complex in which a crystallographic twofold rotation axis bisects the central C—C bonds of the n-butyl spacers of the designated Schiff base ligands, making symmetry-related dimer units, which are twisted around CuII atoms in a bis-bidentate coordination mode. In the crystal, these dimeric units are connected through Cu—O bonds, forming one-dimensional coordination polymers, which propagate along [001]. The CuII atom adopts a square-based pyramidal coordination geometry, being coordinated by two N and two O atoms of symmetry-related ligands and by a third O atom of a neighboring complex. Furthermore, intermolecular π–π interactions [centroid–centroid distance = 3.786 (2 Å] and C—H...O interactions stabilize the crystal packing.

Crystal structures of tetramethylammonium (2,2′-bipyridinetetracyanidoferrate(III trihydrate and poly[[(2,2′-bipyridine-κ2N,N′di-μ2-cyanido-dicyanido(μ-ethylenediamine(ethylenediamine-κ2N,N′cadmium(IIiron(II] monohydrate

Directory of Open Access Journals (Sweden)

Songwuit Chanthee

2016-05-01

Full Text Available The crystal structures of the building block tetramethylammonium (2,2′-bipyridine-κ2N,N′tetracyanidoferrate(III trihydrate, [N(CH34][Fe(CN4(C10H8N2]·3H2O, (I, and a new two-dimensional cyanide-bridged bimetallic coordination polymer, poly[[(2,2′-bipyridine-κ2N,N′di-μ2-cyanido-dicyanido(μ-ethylenediamine-κ2N:N′(ethylenediamine-κ2N,N′cadmium(IIiron(II] monohydrate], [CdFe(CN4(C10H8N2(C2H8N22]·H2O, (II, are reported. In the crystal of (I, pairs of [Fe(2,2′-bipy(CN4]− units (2,2′-bipy is 2,2′-bipyridine are linked together through π–π stacking between the pyridyl rings of the 2,2′-bipy ligands to form a graphite-like structure parallel to the ab plane. The three independent water molecules are hydrogen-bonded alternately with each other, forming a ladder chain structure with R44(8 and R66(12 graph-set ring motifs, while the disordered [N(CH34]+ cations lie above and below the water chains, and the packing is stabilized by weak C—H...O hydrogen bonds. The water chains are further linked with adjacent sheets into a three-dimensional network via O—H...O hydrogen bonds involving the lattice water molecules and the N atoms of terminal cyanide groups of the [Fe(2,2′-bipy(CN4]− building blocks, forming an R44(12 ring motif. Compound (II features a two-dimensional {[Fe(2,2′-bipy(CN4Cd(en2]}n layer structure (en is ethylenediamine extending parallel to (010 and constructed from {[Fe(2,2′-bipy(CN4Cd(en]}n chains interlinked by bridging en ligands at the Cd atoms. Classical O—H...N and N—H...O hydrogen bonds involving the lattice water molecule and N atoms of terminal cyanide groups and the N—H groups of the en ligands are observed within the layers. The layers are further connected via π–π stacking interactions between adjacent pyridine rings of the 2,2′-bipy ligands, completing a three-dimensional supramolecular structure.

cis-Bis(2,2′-bipyridine-κ2N,N′bis(dimethyl sulfoxide-κOzinc bis(tetraphenylborate dimethyl sulfoxide monosolvate

Directory of Open Access Journals (Sweden)

Stefania Tomyn

2011-12-01

Full Text Available In the mononuclear title complex, [Zn(C10H8N22(C2H6OS2](C24H20B2·C2H6OS, the ZnII ion is coordinated by four N atoms of two bidentate 2,2′-bipyridine molecules and by the O atoms of two cis-disposed dimethyl sulfoxide molecules in a distorted octahedral geometry. The S atom and the methyl groups of one of the coordinated dimethyl sulfoxide molecules are disordered in a 0.509 (2:0.491 (2 ratio. The crystal packing is stabilized by C—H...O hydrogen bonds between the dimethyl sulfoxide solvent molecules and tetraphenylborate anions.

Poly[bis(μ-2,6-dimethylpyridinium-3,5-dicarboxylato-κ2O3:O5copper(II

Directory of Open Access Journals (Sweden)

Guang-Feng Hou

2008-12-01

Full Text Available In the title coordination polymer, [Cu(C9H8NO42]n, the Cu atom, located on a twofold rotation axis, is four coordinate in a distorted square-planar environment. Each 2,6-dimethylpyridinium-3,5-dicarboxylate anion bridges two Cu atoms, forming a two-dimensional coordination polymer. A three-dimensional supramolecular network is built from N—H...O hydrogen bonds involving the pyridinium NH and the carboxyl COO groups.

[(Nitrato-κO,O')(nitrito-κO,O')(0.25/1.75)]bis-(1,10-phenanthroline-κN,N')cadmium(II).

Science.gov (United States)

Najafi, Ezzatollah; Amini, Mostafa M; Ng, Seik Weng

2011-01-22

The reaction of cadmium nitrate and sodium nitrite in the presence of 1,10-phenanthroline yields the mixed nitrate-nitrite title complex, [Cd(NO(2))(1.75)(NO(3))(0.25)(C(12)H(8)N(2))(2)]. The metal ion is bis-chelated by two N-heterocycles as well as by the nitrate/nitrite ions in a distorted dodeca-hedral CdN(4)O(4) coordination environment. One nitrite group is ordered; the other is disordered with respect to a nitrate group (ratio 0.75:0.25) concerning the O atom that is not involved in bonding to the metal ion.

[(Nitrato-κ2 O,O′)(nitrito-κ2 O,O′)(0.25/1.75)]bis­(1,10-phenanthroline-κ2 N,N′)cadmium(II)

Science.gov (United States)

Najafi, Ezzatollah; Amini, Mostafa M.; Ng, Seik Weng

2011-01-01

The reaction of cadmium nitrate and sodium nitrite in the presence of 1,10-phenanthroline yields the mixed nitrate–nitrite title complex, [Cd(NO2)1.75(NO3)0.25(C12H8N2)2]. The metal ion is bis-chelated by two N-heterocycles as well as by the nitrate/nitrite ions in a distorted dodeca­hedral CdN4O4 coordination environment. One nitrite group is ordered; the other is disordered with respect to a nitrate group (ratio 0.75:0.25) concerning the O atom that is not involved in bonding to the metal ion. PMID:21522904

2-(2-Chlorophenyl-2,3-dihydroquinazolin-4(1H-one

Directory of Open Access Journals (Sweden)

Ming-Jian Li

2009-09-01

Full Text Available The title compound, C14H11ClN2O, was synthesized by the reaction of 2-chlorobenzaldehyde and 2-aminobenzamide in an ionic liquid. The pyrimidine ring adopts a skew-boat conformation and the two benzene rings make a dihedral angle of 87.1 (1°. In the crystal, N—H...O and C—H...N hydrogen bonding links the molecules along b.

Structuring effects of [Ln6O(OH)8(NO3)6(H2O)12]2+ entities

International Nuclear Information System (INIS)

Guillou, O.; Daiguebonne, C.; Calvez, G.; Le Dret, F.; Car, P.-E.

2008-01-01

In order to obtain highly porous lanthanide-based coordination polymers we are currently investigating reactions between [Ln 6 O(OH) 8 (NO 3 ) 6 (H 2 O) 12 ] 2+ di-cationic hexanuclear entities and sodium salts of benzene-poly-carboxylic acids. Two new coordination polymers obtained during this study are reported here. In both cases, the hexanuclear entity has been destroyed during the reaction. However the resulting compounds are original thanks to a structuring effect of the poly-metallic complex. The first compound of chemical formula [Y 2 (C 8 H 4 O 4 ) 3 (DMF)(H 2 O)],2DMF crystallizes in the monoclinic system, space group P121/n (n o 14) with a = 16.0975(3) A, b = 14.4605(3) A, c = 17.7197(4) A, β = 92.8504(9) o and Z = 4. The second compound of chemical formula Y 2 (NO 3 ) 2 (C 10 H 2 O 8 )(DMF) 4 crystallizes in the triclinic system, space group P-1 (n o 2) with a = 7.5312(3) A, b = 9.0288(3) A, c = 13.1144(6) A, α = 92.6008(14) o , β = 94.9180(14) o , γ = 112.1824(16) o and Z = 2. Both crystal structures are 2D. Both crystal structures are described and the original structural features are highlighted and related to a potential structuring effect of the hexanuclear precursor

Synthesis of R-(+)- and S-(-)-8-hydroxy-2-(N,N-dipropylamino)-2[2-3H]tetralin. HCl (8-OH-DPAT) a 5HT1A receptor agonist

International Nuclear Information System (INIS)

Ackland, M.J.; Dring, L.G.; Jones, J.R.

1991-01-01

The title compounds were synthesised in 7 steps from 1,7-dihydroxynaphthalene as follows: 1,7-dihydroxynaphthalene was methylated and subjected to a Birch reduction to yield 8-methoxy-2-tetralone. Reductive amination with sodium cyanoboro[ 3 H]hydride and n-propylamine gave 8-methoxy-2-(n-propylamino)-[2- 3 H]tetralin which was acylated and reduced to give (±)8-methoxy-2-(N,N-dipropylamino)-[2 3 H]tetralin. Treatment with conc.HC1 gave (±)-8-hydroxy-2-(N,N-dipropylamino)-[2- 3 H]tetralin. The racemate was then resolved by chiral mobile phase chromatography. (author)

Novel decavanadate cluster complexes [H2V10O28][LH]4·nH2O (L = Imidazole, n = 2 or 2-methylimidazole, n = 0): Preparation, characterization and genotoxic studies

Science.gov (United States)

Siddiqi, Zafar A.; Anjuli; Sharma, Prashant K.; Shahid, M.; Khalid, Mohd.; Siddique, Armeen; Kumar, Sarvendra

2012-12-01

The title complexes were obtained from the reaction of VOSO4 with imidazole or 2-methyl imidazole in presence of adipic acid/iminodiacetic acid. X-ray crystallographic investigations on [H2V10O28](2-MeImzH)4 (2) revealed a strong interaction between decavanadate anion and the protonated ligand moieties as counter cations to stabilize the crystal motif resulting in a high symmetry 2D sheet network. The cyclic voltammetry of (2) suggested formation of a quasi-reversible redox (VV/IV) couple in the solution. The genotoxic studies employing single cell gel electrophoresis (comet assay) confirmed the non-toxic nature of the compounds.

catena-Poly[[copper(II)-bis[μ-bis(3,5-dimethyl-1H-pyrazol-4-yl) selenide

Science.gov (United States)

Seredyuk, Maksym; Haukka, Matti; Pavlenko, Vadim A.; Fritsky, Igor O.

2009-01-01

In the title compound, {[Cu(C10H14N4Se)2](ClO4)2}n, the CuII ion is located on a twofold rotation axis and has a tetra­gonally distorted square-planar geometry constituted by four N atoms. A pair of bis(3,5-dimethyl-1H-pyrazol-4-yl) selenide (L) ligands bridges the copper centers into a polymeric chain extending along [001]. The perchlorate anions are involved in inter­molecular N—H⋯O hydrogen bonding, which links the chains into layers parallel to the bc plane. PMID:21578140

Crystal Structure and Hydrogen Bonding Study of (10E-2,2-Dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione 10-Oxime Derived From a-Lapachone

Directory of Open Access Journals (Sweden)

Lorenzo C. Visentin

2011-01-01

Full Text Available The compound (10E-2,2-dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione-10-oxime (1 was synthesized from a-lapachone and hydroxylamine chloride in alkaline medium. Single-crystals suitable for X-ray diffraction measurements were grown from an ethanol solution, and the crystal structure of the title molecule is reported for the first time. The title molecule was also characterized by 1H- and 13C-NMR in CDCl3 solution, FTIR and MS. The crystal structure of 1 shows an E stereochemistry and dimers formed through classical hydrogen bonds.

4-(2,4-Dichlorophenyl-2-(1H-indol-3-yl-6-methoxypyridine-3,5-dicarbonitrile

Directory of Open Access Journals (Sweden)

M. N. Ponnuswamy

2008-10-01

Full Text Available In the title compound, C22H12Cl2N4O, the indole ring system and the benzene ring form dihedral angles of 21.18 (7° and 68.43 (8°, respectively, with the pyridine ring. The methoxy group is coplanar with the pyridine ring. In the crystal structure N—H...N intermolecular hydrogen bonds link the molecules into C(10 chains running along [011]. Intramolecular C—H...N hydrogen bonds are also observed.

Bis[bis(3,5-diamino-1H-1,2,4-triazol-4-ium)copper(I)] tris(hexafluoridosilicate)

OpenAIRE

Marian Mys'kiv; Evgeny Goreshnik

2010-01-01

In the title compound, [Cu(C2H6N5)2]2(SiF6)3, the asymmetric unit is composed of one [Cu(HL)2]3+ cation (where L is 3,5-diamino-1,2,4-triazole) and one and a half SiF62− anions. The rather large positively charged guanazole ligand moiety promotes the low metal coordination number of 2 for the CuI atom. The compound was obtained using the electrochemical alternating-current technique starting from an ethanol–methanol solution of CuSiF6·4H2O and guanazole. In the cr...

Oxothiomolybdenum derivatives of the superlacunary crown heteropolyanion {P8W48}: structure of [K4{Mo4O4S4(H2O)3(OH)2}2(WO2)(P8W48O184)]30– and studies in solution.

Science.gov (United States)

Korenev, Vladimir S; Floquet, Sébastien; Marrot, Jérôme; Haouas, Mohamed; Mbomekallé, Israël-Martyr; Taulelle, Francis; Sokolov, Maxim N; Fedin, Vladimir P; Cadot, Emmanuel

2012-02-20

Reaction of the cyclic lacunary [H(7)P(8)W(48)O(184)](33-) anion (noted P(8)W(48)) with the [Mo(2)S(2)O(2)(H(2)O)(6)](2+) oxothiocation led to two compounds, namely, [K(4){Mo(4)O(4)S(4)(H(2)O)(3)(OH)(2)}(2)(WO(2))(P(8)W(48)O(184))](30-) (denoted 1) and [{Mo(4)O(4)S(4)(H(2)O)(3)(OH)(2)}(2)(P(8)W(48)O(184))](36-) (denoted 2), which were characterized in the solid state and solution. In the solid state, the structure of [K(4){Mo(4)O(4)S(4)(H(2)O)(3)(OH)(2)}(2)(WO(2))(P(8)W(48)O(184))](30-) reveals the presence of two disordered {Mo(4)O(4)S(4)(H(2)O)(3)(OH)(2)}(2+) "handles" connected on both sides of the P(8)W(48) ring. Such a disorder is consistent with the presence of two geometrical isomers where the relative disposition of the two {Mo(4)O(4)S(4)(H(2)O)(3)(OH)(2)}(2+) handles are arranged in a perpendicular or parallel mode. Such an interpretation is fully supported by (31)P and (183)W NMR solution studies. The relative stability of both geometrical isomers appears to be dependent upon the nature of the internal alkali cations, i.e., Na(+) vs K(+), and increased lability of the two {Mo(4)O(4)S(4)(H(2)O)(3)(OH)(2)}(2+) handles, compared to the oxo analogous, was clearly identified by significant broadening of the (31)P and (183)W NMR lines. Solution studies carried out by UV-vis spectroscopy showed that formation of the adduct [{Mo(4)O(4)S(4)(H(2)O)(3)(OH)(2)}(2)(P(8)W(48)O(184))](36-) occurs in the 1.5-4.7 pH range and corresponds to a fast and quantitative condensation process. Furthermore, (31)P NMR titrations in solution reveal formation of the "monohandle" derivative [{Mo(4)O(4)S(4)(H(2)O)(3)(OH)(2)}(P(8)W(48)O(184))](38-) as an intermediate prior to formation of the "bishandle" derivatives. Furthermore, the electrochemical behavior of [{Mo(4)O(4)S(4)(H(2)O)(3)(OH)(2)}(2)(P(8)W(48)O(184))](36-) was studied in aqueous medium and compared with the parent anion P(8)W(48).

(4bS,8aS-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl acetate

Directory of Open Access Journals (Sweden)

Radouane Oubabi

2014-03-01

Full Text Available The hemisynthesis of the title compound, C22H32O2, was carried out through direct acetylation reaction of the naturally occurring diterpene totarol [systematic name: (4bS,8aS-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol]. The molecule is built up from three fused six membered rings, one saturated and two unsaturated. The central unsaturated ring has a half-chair conformation, whereas the other unsaturated ring displays a chair conformation. The absolute configuration is deduced from the chemical pathway. The value of the Hooft parameter [−0.10 (6] allowed this absolute configuration to be confirmed.

(Acetato-κO{2-[(2-aminoethyl-κNdisulfanyl]ethanaminium}dichloridozinc(II

Directory of Open Access Journals (Sweden)

Naoto Kuwamura

2016-01-01

Full Text Available In the title compound, [Zn(C4H13N2S2(CH3COOCl2], the ZnII ion is in a tetrahedral coordination geometry, coordinated by one acetate, two chloride and one 2-[(2-aminoethyldisulfanyl]ethanaminium ligand, with a Zn—O distance of 1.977 (3 Å, a Zn—N distance of 2.015 (3 Å and Zn—Cl distances of 2.2673 (18 and 2.2688 (15 Å. In the crystal, molecules are self-assembled by N—H...Cl hydrogen bonds, leading to a one-dimensional chain structure. The chains interact with each other through N—H...O, N—H...S, C—H...Cl and C—H...S hydrogen bonding, completing a three-dimensional hydrogen-bonding network structure.

1-(Furan-2-yl-2-(2H-indazol-2-ylethanone

Directory of Open Access Journals (Sweden)

Özden Özel Güven

2014-04-01

Full Text Available The asymmetric unit of the title compound, C13H10N2O2, contains two crystallographically independent molecules (A and B. The indazole ring systems are approximately planar [maximum deviations = 0.0037 (15 and −0.0198 (15 Å], and their mean planes are oriented at 80.10 (5 and 65.97 (4° with respect to the furan rings in molecules A and B, respectively. In the crystal, pairs of C—H...N hydrogen bonds link the B molecules, forming inversion dimers. These dimers are bridged by the A molecules via C—H...O hydrogen bonds, forming sheets parallel to (011. There are also C—H...π interactions present, and π–π interactions between neighbouring furan and the indazole rings [centroid–centroid distance = 3.8708 (9 Å] of inversion-related molecules, forming a three-dimensional structure.

Crystal structure of (1S,3R,8R,9R-2,2-dichloro-3,7,7-trimethyl-10-methylenetricyclo[6.4.0.01,3]dodecan-9-ol

Directory of Open Access Journals (Sweden)

Ahmed Benzalim

2016-08-01

Full Text Available The title compound, C16H24Cl2O, was synthesized by treating (1S,3R,8S,9R,10S-2,2-dichloro-3,7,7,10-tetramethyl-9,10-epoxytricyclo[6.4.0.01,3]dodecane with a concentrated solution of hydrobromic acid. It is built up from three fused rings: a cycloheptane ring, a cyclohexyl ring bearing alkene and hydroxy substituents, and a cyclopropane ring bearing two chlorine atoms. The asymmetric unit contains two molecules linked by an O—H...O hydrogen bond. In the crystal, further O—H...O hydrogen bonds build up an R44(8 cyclic tetramer. One of the molecules presents disorder that affects the seven-membered ring. In both molecules, the six-membered rings display a chair conformation, whereas the seven-membered rings display conformations intermediate between boat and twist-boat for the non-disordered molecule and either a chair or boat and twist-boat for the disordered molecule owing to the disorder. The absolute configuration for both molecules is 1S,3R,8R,9R and was deduced from the chemical pathway and further confirmed by the X-ray structural analysis.

[(2S-2-(3,5-Dichloro-2-oxidobenzylideneamino-3-(4-hydroxyphenylpropionato-κ3O,N,O′](dimethylformamide-κOcopper(II

Directory of Open Access Journals (Sweden)

Hong Liang

2008-04-01

Full Text Available In the title complex, [Cu(C16H11Cl2NO4(C3H7NO] , the CuII atom is coordinated by two O atoms and one N atom from the tridentate ligand L2− {LH2 = (2S-[2-(3,5-dichloro-2-hydroxybenzylideneimino]-3-(4-hydroxyphenylpropionic acid} and one O atom from a dimethylformamide molecule, resulting in a slightly distorted square-planar geometry. The structure forms a one-dimensional chain through weak coordination bonds [Cu...O 3.080 (1, Cu...Cl 3.269 (1 Å] and a three-dimensional network through O—H...O and C—H...O hydrogen bonds.

Modelling of phase equilibria in CH4–C2H6–C3H8–nC4H10–NaCl–H2O systems

International Nuclear Information System (INIS)

Li, Jun; Zhang, Zhigang; Luo, Xiaorong; Li, Xiaochun

2015-01-01

Highlights: • A new model was established for the phase equilibria of C1–C2–C3–nC4–brine systems. • The model can reproduce of hydrocarbon–brine equilibria to high T&P and salinity. • The model can well predict H 2 O solubility in light hydrocarbon rich phases. - Abstract: A thermodynamic model is presented for the mutual solubility of CH 4 –C 2 H 6 –C 3 H 8 –nC 4 H 10 –brine systems up to high temperature, pressure and salinity. The Peng–Robinson model is used for non-aqueous phase fugacity calculations, and the Pitzer model is used for aqueous phase activity calculations. The model can accurately reproduce the experimental solubilities of CH 4 , C 2 H 6 , C 3 H 8 and nC 4 H 10 in water or NaCl solutions and H 2 O solubility in the non-aqueous phase. The experimental data of mutual solubility for the CH 4 –brine subsystem are sufficient for temperatures exceeding 250 °C, pressures exceeding 1000 bar and NaCl molalities greater than 6 molal. Compared to the CH 4 –brine system, the mutual solubility data of C 2 H 6 –brine, C 3 H 8 –brine and nC 4 H 10 –brine are not sufficient. Based on the comparison with the experimental data of H 2 O solubility in C 2 H 6 -, C 3 H 8 - or nC 4 H 10 -rich phases, the model has an excellent capability for the prediction of H 2 O solubility in hydrocarbon-rich phases, as these experimental data were not used in the modelling. Predictions of hydrocarbon solubility (at temperatures up to 200 °C, pressures up to 1000 bar and NaCl molalities greater than 6 molal) were made for the C 2 H 6 –brine, C 3 H 8 –brine and nC 4 H 10 –brine systems. The predictions suggest that increasing pressure generally increases the hydrocarbon solubility in water or brine, especially in the lower-pressure region. Increasing temperature usually decreases the hydrocarbon solubility at lower temperatures but increases the hydrocarbon solubility at higher temperatures. Increasing water salinity dramatically decreases

Dibromido(6-methyl-2,2′-bipyridine-κ2N,N′zinc(II

Directory of Open Access Journals (Sweden)

Vahid Amani

2010-10-01

Full Text Available In the title compound, [ZnBr2(C11H10N2], the ZnII atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from a 6-methyl-2,2′-bipyridine ligand and two terminal Br atoms. Weak intermolecular C—H...Br hydrogen bonds and π–π stacking interactions between the pyridine rings [centroid–centroid distances = 3.763 (5 and 3.835 (6 Å] contribute to crystal-packing effects.

Tris(2,2′-bipyridine-κ2 N,N′)cobalt(III) bis­[bis­(pyridine-2,6-dicarboxyl­ato-κ3 O 2,N,O 6)cobaltate(III)] perchlorate dimethyl­formamide hemisolvate 1.3-hydrate

Science.gov (United States)

Golenya, Irina A.; Boyko, Alexander N.; Kotova, Natalia V.; Haukka, Matti; Iskenderov, Turganbay S.

2012-01-01

In the title compound, [Co(C10H8N2)3][Co(C7H3NO4)2]2(ClO4)·0.5C3H7NO·1.3H2O, the CoIII atom in the complex cation is pseudoocta­hedrally coordinated by six N atoms of three chelating bipyridine ligands. The CoIII atom in the complex anion is coordinated by two pyridine N atoms and four carboxyl­ate O atoms of two doubly deprotonated pyridine-2,6-dicarboxyl­ate ligands in a distorted octa­hedral geometry. One dimethyl­formamide solvent mol­ecule and two water mol­ecules are half-occupied and one water mol­ecule is 0.3-occupied. O—H⋯O hydrogen bonds link the water mol­ecules, the perchlorate anions and the complex anions. π–π inter­actions between the pyridine rings of the complex anions are also observed [centroid–centroid distance = 3.804 (3) Å]. PMID:23125573

trans-(2-Benzoylpyridine-κ2N,Odichlorido[2-(2-pyridylcarbonylphenyl-κ2C1,N]iridium(III dichloromethane solvate

Directory of Open Access Journals (Sweden)

2009-03-01

Full Text Available The title compound, [Ir(C12H8NOCl2(C12H9NO]·CH2Cl2, which was obtained from the reaction of iridium(III chloride trihydrate and 2-benzoylpyridine, contains an IrIII atom coordinated by two N, one O, one C and two Cl atoms in trans positions, forming a distorted octahedral environment. The solvent molecule CH2Cl2 is disordered over two positions with an occupancy of 0.8:0.2.

Bis[N-(2-aminoethylethane-1,2-diamine-κ3N,N′,N′′]copper(II tris[diamminetetrakis(thiocyanato-κNchromate(III] thiocyanate dimethyl sulfoxide tetradecasolvate monohydrate

Directory of Open Access Journals (Sweden)

Vitalina M. Nikitina

2011-08-01

Full Text Available The ionic title complex, [Cu(C4H13N32]2[Cr(NCS4(NH32]3(NCS·14C2H6OS·H2O, consists of complex [Cu(dien2]2+ cations [dien is N-(2-aminoethylethane-1,2-diamine], complex [Cr(NCS4(NH32]− anions, an NCS− counter-anion and uncoordinated dimethyl sulfoxide (DMSO and water solvent molecules. One of the Cr atoms lies on an inversion center, while the second Cr atom and the Cu atom lie in general positions. The thiocyanate counter-anion and water molecule are disordered over two positions close to an inversion center. There are several types of hydrogen-bond interactions present in the title compound, which connect the complex cations and anions into bulky [Cu2Cr3] polynuclear species. The four NH3 groups of the complex anions and six bridging DMSO O atoms link the three complex anions via hydrogen bonding into the anionic polynuclear species [Cr(NCS4(NH32]3·6DMSO. The last one is connected by four bridging DMSO O atoms with the two complex copper cations through N—H... O hydrogen bonds between the terminal NH3 groups of the anionic polynuclear species and the NH and NH2 groups of the dien ligand. One additional DMSO molecule is connected via hydrogen bonding to one of the terminal NH3 groups of the anionic polynuclear species. Another DMSO molecule is connected via hydrogen bonding to each Cu(dien2]2+ cation.

[(Z-1-({3-[(3-Aminopropyl(2-nitrobenzylamino]propyl}iminomethylnaphthalen-2-olato]copper(II perchlorate

Directory of Open Access Journals (Sweden)

Reza Azadbakht

2011-12-01

Full Text Available In the title compound, [Cu(C24H27N4O3]ClO4, the CuII atom has a distorted square-planar coordination geometry and is surrounded by an N3O donor set composed of a secondary amine N, a primary amine H, an imino N and a naphthalen-2-olate O atom. An intramolecular N—H...O hydrogen bond occurs. In the crystal, molecules are held together by intermolecular N—H...O hydrogen bonds, leading to the formation of a three-dimensional network.

10a-Hydroxy-9-(4-methoxyphenyl-3,4,5,6,7,8a,9,10a-octahydro-1H-xanthene-1,8(2H-dione

Directory of Open Access Journals (Sweden)

Hoong-Kun Fun

2012-08-01

Full Text Available In the title compound, C20H22O5, the tetrahydropyran, cyclohexene and cyclohexane rings of the xanthene ring system adopt half-chair, half-boat and chair conformations, respectively. The mean plane of the four roughly planar atoms of the tetrahydropyran ring (r.m.s. deviation = 0.111 Å forms a dihedral angle of 82.91 (4° with the methoxybenzene group. In the crystal, molecules are linked via O—H...O and C—H...O hydrogen bonds into sheets lying parallel to the ac plane. The crystal is further consolidated by weak C—H...π interactions.

Poly[[aqua(μ2-4,4′-bipyridine-κ2N:N′[μ3-3-bromo-2-(carboxylatomethylbenzoato-κ3O1:O1′:O2]cadmium] monohydrate

Directory of Open Access Journals (Sweden)

Yangmei Liu

2012-08-01

Full Text Available In the title compound, {[Cd(C9H5BrO4(C10H8N2(H2O]·H2O}n, the CdII atom has a distorted octahedral coordination geometry. Two N atoms from two 4,4′-bipyridine (bipy ligands occupy the axial positions, while the equatorial positions are furnished by three carboxylate O atoms from three 3-bromo-2-(carboxylatomethylbenzoate (bcb ligands and one O atom from a water molecule. The bipy and bcb ligands link the CdII atoms into a three-dimensional network. O—H...O hydrogen bonds and π–π interactions between the pyridine and benzene rings [centroid–centroid distance = 3.736 (4 Å] are present in the crystal.

(Metformin-κ2N,N′(salicylato-κ2O,O′copper(II trihydrate

Directory of Open Access Journals (Sweden)

Sandra Julieta Gutiérrez Ojeda

2018-02-01

Full Text Available The hydrous title complex [systematic name: (1,1-dimethylbiguanide-κ2N2,N4(2-oxidobenzoato-κ2O,O′copper(II trihydrate], [Cu(C7H4O3(C4H11N5]·3H2O, was synthesized electrolytically from an ethanolic solution of metformin hydrochloride, acetylsalicylic acid, Pepto-Bismol and a copper sacrificial anode. Diffraction data were collected at 0.56 Å resolution, allowing the accurate determination of H-atom positions in the neutral metformin ligand. Both imine groups in metformin have very similar N=C bond lengths, 1.2978 (17 and 1.3033 (17 Å, and the salicylate dianion behaves as a chelating ligand. The coordination sphere of the copper(II cation deviates marginally from a square-planar arrangement. In the crystal, short Cu...Cu separations of 3.5476 (3 Å are observed, along with classical hydrogen-bonding interactions.

Hydrothermal synthesis and crystal structure of the Ni2(C4H4N2)(V4O12)(H2O)2 and Ni3(C4H4N2)3(V8O23) inorganic-organic hybrid compounds. Thermal, spectroscopic and magnetic studies of the hydrated phase

International Nuclear Information System (INIS)

Larrea, Edurne S.; Mesa, Jose L.; Pizarro, Jose L.; Arriortua, Maria I.; Rojo, Teofilo

2007-01-01

Ni 2 (C 4 H 4 N 2 )(V 4 O 12 )(H 2 O) 2 , 1, and Ni 3 (C 4 H 4 N 2 ) 3 (V 8 O 23 ), 2, have been synthesized using mild hydrothermal conditions at 170 deg. C under autogenous pressure. Both phases crystallize in the P-1 triclinic space group, with the unit-cell parameters, a=7.437(7), b=7.571(3), c=7.564(4) A, α=65.64(4), β=76.09(4), γ=86.25(3) o for 1 and a=8.566(2), b=9.117(2), c=12.619(3) A, α=71.05(2), β=83.48(4), γ=61.32(3) o for 2, being Z=2 for both compounds. The crystal structure of the three-dimensional 1 is constructed from layers linked between them through the pyrazine molecules. The sheets are formed by edge-shared [Ni 2 O 6 (H 2 O) 2 N 2 ] nickel(II) dimers octahedra and rings composed by four [V 4 O 12 ] vanadium(V) tetrahedra linked through vertices. The crystal structure of 2 is formed from vertex shared [VO 4 ] tetrahedra that give rise to twelve member rings. [NiO 4 (C 4 H 4 N 2 ) 2 ] ∞ chains, resulting from [NiO 4 N 2 ] octahedra and pyrazine molecules, give rise to a 3D skeleton when connecting to [VO 4 ] tetrahedra. Diffuse reflectance measurements of 1 indicate a slightly distorted octahedral geometry with values of Dq=880, B=980 and C=2700 cm -1 . Magnetic measurements of 1, carried out in the 5.0-300 K range, indicate the existence of antiferromagnetic couplings with a Neel temperature near to 38 K. - Graphical abstract: Crystal structure of a sheet of Ni 2 (C 4 H 4 N 2 )(V 4 O 12 )(H 2 O) 2

catena-Poly[[bis[2-(2,3-dimethylanilinobenzoato-κO]cadmium(II]-di-μ-3-pyridylmethanol-κ2N:O;κ2O:N

Directory of Open Access Journals (Sweden)

Tadeusz Lis

2008-03-01

Full Text Available In the crystal structure of the title compound, [Cd(C15H14NO22(C6H7NO2]n, the Cd atom displays a distorted octahedral geometry, including two pyridine N atoms and two hydroxyl O from four symmetry-related 3-pyridylmethanol (3-pyme ligands and two carboxylate O atoms from mefenamate [2-(2,3-dimethylanilinobenzoate] anions. The Cd atoms are connected via the bridging 3-pyme ligands into chains, that extend in the a-axis direction. The Cd atom is located on a center of inversion, whereas the 3-pyme ligands and the mefenamate anions occupy general positions.

2,2′-(Diselane-1,2-diyldinicotinamide N,N′-dimethylformamide disolvate

Directory of Open Access Journals (Sweden)

Aixia Feng

2010-05-01

Full Text Available The asymmetric unit of the title compound, C12H10N4O2Se2·2C3H7NO, contains two solvent molecules and two half molecules of the dinicotinamide, each of which sits on a center of symmetry passing through the middle of the Se—Se bond. In each molecule, the two pyridyl groups and diseleno group are approximately coplanar (r.m.s. deviations from planarity for all non-H atoms = 0.011 and 0.008 Å in the two molecules. Intermolecular N—H...O hydrogen bonds stablilize the crystal packing.

(Carbonato-κ2 O,O′)bis­(5,5′-dimethyl-2,2′-bipyridyl-κ2 N,N′)cobalt(III) bromide trihydrate

Science.gov (United States)

Arun Kumar, Kannan; Meera, Parthsarathi; Amutha Selvi, Madhavan; Dayalan, Arunachalam

2012-01-01

In the title complex, [Co(CO3)(C12H12N2)2]Br·3H2O, the CoIII cation has a distorted octa­hedral coordination environment. It is chelated by four N atoms of two different 5,5′-dimethyl-2,2′-bipyridyl (dmbpy) ligands in axial and equatorial positions, and by two O atoms of a carbonate anion completing the equatorial positions. Although the water mol­ecules are disordered and their H atoms were not located, there are typical O⋯O distances between 2.8 and 3.0 Å, indicating O—H⋯O hydrogen bonding. The crystal packing is consolidated by C—H⋯O and C—H⋯Br hydrogen bonds, as well as π–π stacking inter­actions between adjacent pyridine rings of the dmbpy ligands, with centroid–centroid distances of 3.694 (3) and 3.7053 (3) Å. PMID:22589773

Poly[(μ3-benzene-1,3,5-tricarboxylato-κ3O1:O3:O5(μ2-2-methylimidazolato-κ2N:N′tris(2-methylimidazole-κNdizinc(II

Directory of Open Access Journals (Sweden)

Palanikumar Maniam

2011-06-01

Full Text Available Hydrothermal reaction involving zinc nitrate hexahydrate, trisodium benzene-1,3,5-tricarboxylate (Na3BTC and 2-methylimidazole (2-MeImH yielded the title compound, [Zn2(C9H3O6(C4H5N2(C4H6N23]. In this mixed-ligand metal-organic compound, Zn2+ ions are coordinated by N atoms from 2-MeImH molecules and (2-MeIm− ions, as well as by O atoms from (BTC3− ions. This results in two different distorted tetrahedra, viz. ZnN3O and ZnN2O2. These tetrahedra are interconnected via (BTC3− ions and N:N′-bridging (2-MeIm− ions, thus forming a layered structure in the bc plane. Hydrogen bonds between the O atoms of carboxylate ions and NH groups of 2-MeImH ligands link the layers into a three-dimensional structure.

Synthesis, characterization and crystal structure of the new pentahydrate of bis(2,2'-bipyridine-κ(2)N,N')(oxalato-κ(2)O(1),O(2))nickel(II).

Science.gov (United States)

Farkašová, Nela; Cernák, Juraj; Tomás, Milagros; Falvello, Larry R

2014-05-01

The reaction of NiCl2, K2C2O4·H2O and 2,2'-bipyridine (bpy) in water-ethanol solution at 281 K yields light-purple needles of the new pentahydrate of bis(2,2'-bipyridine)oxalatonickel(II), [Ni(C2O4)(C10H8N2)2]·5H2O or [Ni(ox)(bpy)2]·5H2O, while at room temperature, deep-pink prisms of the previously reported tetrahydrate [Ni(ox)(bpy)2]·4H2O [Román, Luque, Guzmán-Miralles & Beitia (1995), Polyhedron, 14, 2863-2869] were gathered. The asymmetric unit in the crystal structure of the new pentahydrate incorporates the discrete molecular complex [Ni(ox)(bpy)2] and five solvent water molecules. Within the complex molecule, all three ligands are bonded as chelates. The complex molecules are involved in an extended system of hydrogen bonds with the solvent water molecules. Additionally, π-π interactions also contribute to the stabilization of the extended structure. The dehydration of the pentahydrate starts at 323 K and proceeds in at least two steps as determined by thermal analysis.

Experimental and semi-empirical and DFT calculational studies on (E)-2-((2-morpholinoethyliminio)methyl)-4-nitrophenolate

International Nuclear Information System (INIS)

Alpaslan, Y. B.; Agar, E.; Ersahin, F.; Iskeleli, N. O.; Oeztekin, E.

2010-01-01

The molecular and crystal structure of the title compound, C 1 3H 1 7N 3 O 4 , has been determined by X-ray single crystal diffraction technique. The compound crystallizes in the triclinic, space group P-1 with unit cell dimensions a=5.3520(4), b=10.9011(8), c=12.4537(9)A 0 , Mr=279.30, V=675.91(9)A 03 , Z=2, R1=0.037 and wR 2 =0.097. The molecule adopts a zwitterionic form, stabilized by an intramolecular N + -H 2 O- type ionic weak hydrogen bond. The molecule pack via intermolecular N-H 2 O hydrogen bonds which, together with an intramolecular N + -H 2 O- bond. Calculational studies were performed by using AM1, PM3, semi-empirical and DFT methods. Geometry optimizations of compound have been carried out by using three semi-empirical methods and DFT method and bond lengths, bond and torsion angles of title compound have been determined. Atomic charge distribution have been obtained from DFT. In order to determine conformational flexibility on the molecule, molecular energy profile of the title compound was obtained with respect to the selected torsion angle T(C2-C1-C7-N1), which is varied from -180 0 degree to +180 0 degree in every 10 via PM3 semi-empirical method.

4′-Methyl-1H-14′,19′-dioxa-4′-azaspiro[indole-3,5′-tetracyclo[18.4.0.02,6.08,13]tetracosane]-1′(24′,8′,10′,12′,20′,22′-hexaene-2,7′(3H-dione

Directory of Open Access Journals (Sweden)

Sibi Narayanan

2012-12-01

Full Text Available In the title compound, C29H28N2O4, the indoline ring system is essentially planar, with a maximum deviation of 0.027 (2 Å; the carbonyl O atom lies 0.102 (1 Å out of the least-squares plane of the indole ring. The pyrrolidine ring adopts a C-envelope conformation, with a C atom displaced by 0.643 (2 Å from the mean plane formed by the remaining ring atoms. The pyrrolidine ring makes a dihedral angle of 86.1 (8° with the indoline ring system. In the crystal, N—H...O hydrogen bonds result in the formation of cyclic centrosymmetric dimers [R22(8]. C—H...π interactions also occur, leading to a chain along the b-axis direction. There is a rather weak π–π electron interaction between the pyrrazole and benzene rings, with a centroid–centroid distance of 3.765 (1 Å.

Poly[[diaquabis(μ2-4,4′-bipyridinemanganese(II] bis[2-(2-carboxyphenyldisulfanylbenzoate

Directory of Open Access Journals (Sweden)

Shao-Ming Fang

2009-05-01

Full Text Available The title complex, {[Mn(C10H8N22(H2O2](C14H9O4S22}n, contains an octahedrally coordinated MnII cation and 2-(2-carboxyphenyldisulfanylbenzoate anions. The MnII center is situated on a crystallographic center of inversion and is coordinated by four 4,4′-bipyridine (4,4′-bipy ligands and two water molecules. The 4,4′-bipy ligands act as bridging ligands, producing a fishing-net-like two-dimensional framework. In the crystal structure, this positively charged framework is charge balanced by 2-(2-carboxyphenyldisulfanylbenzoate anions that form a separate anionic two-dimensional framework via intermolecular O—H...O hydrogen bonds and C—H...π stacking interactions. Additional intermolecular O—H...O hydrogen bonds link the cationic and anionic frameworks to form the three-dimensional crystal structure.

(S-2-(2-Pyrrolidinio-1H-benzimidazol-3-ium dichloride monohydrate

Directory of Open Access Journals (Sweden)

Dai Jing

2009-06-01

Full Text Available In the title compound, C11H15N32+·2Cl−·H2O, one N atom of the imidazole ring and the N atom of the pyrrolidine ring are protonated. The crystal structure is stabilized by aromatic π–π interactions between the benzene rings of neighbouring benzimidazole systems [centroid–centroid duistance = 3.712 (2 Å]. The crystal structure is further stabilized by intermolecular N—H...Cl, O—H...Cl and N—H...O hydrogen bonds.

[(Nitrato-κ2O,O′(nitrito-κ2O,O′(0.25/1.75]bis(1,10-phenanthroline-κ2N,N′cadmium(II

Directory of Open Access Journals (Sweden)

Ezzatollah Najafi

2011-02-01

Full Text Available The reaction of cadmium nitrate and sodium nitrite in the presence of 1,10-phenanthroline yields the mixed nitrate–nitrite title complex, [Cd(NO21.75(NO30.25(C12H8N22]. The metal ion is bis-chelated by two N-heterocycles as well as by the nitrate/nitrite ions in a distorted dodecahedral CdN4O4 coordination environment. One nitrite group is ordered; the other is disordered with respect to a nitrate group (ratio 0.75:0.25 concerning the O atom that is not involved in bonding to the metal ion.

Bis(2,3,5,6-tetra-2-pyridylpyrazine-κ3N2,N1,N6iron(II bis(dicyanamidate 4.5-hydrate

Directory of Open Access Journals (Sweden)

R. Cortés

2010-03-01

Full Text Available In the title compound, [Fe(C24H16N62][N(CN2]2·4.5H2O, the central iron(II ion is hexacoordinated by six N atoms of two tridentate 2,3,5,6-tetra-2-pyridylpyrazine (tppz ligands. Two dicyanamide anions [dca or N(CN2−] act as counter-ions, and 4.5 water molecules act as solvation agents. The structure contains isolated cationic iron(II–tppz complexes and the final neutrality is obtained with the two dicyanamide anions. One of the dicyanamide anions and a water molecule are disordered with an occupancy ratio of 0.614 (8:0.386 (8. O—H...O, O—H...N and C—H...O hydrogen bonds involving dca, water and tppz molecules are observed.

Ni2Sr(PO42·2H2O

Directory of Open Access Journals (Sweden)

Lahcen El Ammari

2010-12-01

Full Text Available The title compound, dinickel(II strontium bis[orthophosphate(V] dihydrate, was obtained under hydrothermal conditions. The crystal structure consists of linear chains ∞1[NiO2/2(OH22/2O2/1] of edge-sharing NiO6 octahedra (overline{1} symmetry running parallel to [010]. Adjacent chains are linked to each other through PO4 tetrahedra (m symmetry and arranged in such a way to build layers parallel to (001. The three-dimensional framework is accomplished by stacking of adjacent layers that are held together by SrO8 polyhedra (2/m symmetry. Two types of O—H...O hydrogen bonds involving the water molecule are present, viz. one very strong hydrogen bond perpendicular to the layers and weak trifurcated hydrogen bonds parallel to the layers.

The molecular structure and vibrational spectra of N-(2,2-diphenylacetyl)- N'-(naphthalen-1yl)-thiourea by Hartree-Fock and density functional methods

Science.gov (United States)

Arslan, Hakan; Mansuroglu, Demet Sezgin; VanDerveer, Don; Binzet, Gun

2009-04-01

N-(2,2-Diphenylacetyl)- N'-(naphthalen-1yl)-thiourea (PANT) has been synthesized and characterized by elemental analysis, IR spectroscopy and 1H NMR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the triclinic space group P-1, Z = 2 with a = 10.284(2) Å, b = 10.790(2) Å, c = 11.305(2) Å, α = 64.92(3)°, β = 89.88(3)°, γ = 62.99(3)°, V = 983.7(3) Å 3 and Dcalc = 1.339 Mg/m 3. The molecular structure, vibrational frequencies and infrared intensities of PANT were calculated by the Hartree-Fock and density functional theory methods (BLYP and B3LYP) using the 6-31G* basis set. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. We obtained 22 stable conformers for the title compound; however Conformer 1 is approximately 9.53 kcal/mol more stable than Conformer 22. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of Conformer 17. The harmonic vibrations computed for this compound by the B3LYP/6-31G* method are in good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using the VEDA 4 program. A general better performance of the investigated methods was calculated by PAVF 1.0 program.

N-[5-Methyl-2-(2-nitrophenyl-4-oxo-1,3-thiazolidin-3-yl]pyridine-3-carboxamide monohydrate

Directory of Open Access Journals (Sweden)

Mehmet Akkurt

2011-02-01

Full Text Available In the title compound, C16H14N4O4S·H2O, the benzene and pyridine rings make a dihedral angle of 85.8 (1°. Both enantiomers of the chiral title compound are statistically disordered over the same position in the unit cell. The methyl and carbonyl group attached to the stereogenic center (C5 of the thiazolidine ring were therefore refined with common site-occupation factors of 0.531 (9 and 0.469 (9, respectively, for each stereoisomer. In the crystal, intermolecular N—H...O, O—H...O and O—H...N hydrogen bonds link the molecules, forming a three-dimensional supramolecular network. The crystal structure further shows π–π stacking interactions [centroid–centroid distance = 3.5063 (13 Å] between the pyridine rings.

Butane-1,2,3,4-tetracarboxylic acid–1,10-phenanthroline–water (1/2/2

Directory of Open Access Journals (Sweden)

Hong-lin Zhu

2011-07-01

Full Text Available The asymmetric unit of the title compound, 2C12H8N2·C8H10O8·2H2O, contains one 1,10-phenanthroline molecule, one half-molecule of butane-1,2,3,4-tetracarboxylic acid (H4BTC and a water molecule, with the complete tetra-acid generated by crystallographic inversion symmetry. Intermolecular O—H...O hydrogen bonds and π–π stacking interactions [centroid–centroid distances = 3.672 (2 and 3.708 (2 Å form an extensive three-dimensional network, which consolidates the crystal packing.

(2aR*,5S*,6aS*,8aS*,E-Ethyl 5-hydroxy-7,7,8a-trimethyl-8-oxo-2,2a,6,6a,7,8,8a,8b-octahydro-1H-pentaleno[1,6-bc]oxepine-4-carboxylate

Directory of Open Access Journals (Sweden)

Goverdhan Mehta

2012-12-01

Full Text Available The title compound, C17H24O5, featuring a 2-carbethoxy-3-oxepanone unit in its intramolecularly O—H...O hydrogen-bonded enol form, was obtained via [(CF3CO22Rh]2-catalysed intramolecular O—H bond insertion in the α-diazo-ω-hydroxy-β-ketoester, ethyl 4-[(1S,3aS,6R,6aS-6-hydroxy-2,2,3a-trimethyl-3-oxo-octahydropentalen-1-yl]-2-diazo-3-oxobutanoate. The seven-membered oxacyclic ring, thus constructed on a cis-fused diquinane platform, was found to adopt a distorted boat–sofa conformation.

2-(2,4-Dichlorophenyl-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylacetamide

Directory of Open Access Journals (Sweden)

B. Narayana

2013-01-01

Full Text Available In the crystal structure of the title compound, C19H17Cl2N3O2, the molecules form dimers of the R22(10 type through N—H...O hydrogen bonding. As a result of steric repulsion, the amide group is rotated with respect to both the dichlorophenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 80.70 (13 and 64.82 (12°, respectively. The dihedral angle between the dichlorophenyl and 2,3-dihydro-1H-pyrazol-4-yl rings is 48.45 (5° while that between the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings is 56.33 (6°.

N2,N2,N5,N5-Tetrakis(2-chloroethyl-3,4-dimethylthiophene-2,5-dicarboxamide

Directory of Open Access Journals (Sweden)

Yi-Dan Tang

2010-01-01

Full Text Available In the title compound, C16H22Cl4N2O2S, the two imide groups adopt a trans arrangement relative to the central thienyl ring, so the four terminal 2-chloroethyl arms adopt different orientations. In the crystal, molecules are linked by weak C—H...Cl and C—H...O hydrogen bonds into a three-dimensional network.

Synthesis and characteristics of a novel 3-D organic amine oxalate: (enH2)1.5[Bi3(C2O4)6(CO2CONHCH2CH2NH3)].6.5H2O

International Nuclear Information System (INIS)

Yu Xiaohong; Zhang Hanhui; Cao Yanning; Chen Yiping; Wang Zhen

2006-01-01

A novel 3-D compound of (enH 2 ) 1.5 [Bi 3 (C 2 O 4 ) 6 (CO 2 CONHCH 2 CH 2 NH 3 )].6.5H 2 O has been hydrothermally synthesized and characterized by IR, ultraviolet-visible diffuse reflection integral spectrum (UV-Vis DRIS), fluorescence spectra, TGA and single crystal X-ray diffraction. It crystallizes in the monoclinic system, space group C2/c with a=31.110(8)A, b=11.544(3)A, c=22.583(6)A, β=112.419(3) o , V=7497(3)A 3 , Z=8, R 1 =0.0463 and wR 2 =0.1393 for unique 7686 reflections I>2σ(I). In the title compound, the Bi atoms have eight-fold and nine-fold coordination with respect to the oxygen atoms, with the Bi atoms in distorted dodecahedron and monocapped square antiprism, respectively. The 3-D framework of the title compound contains channels and is composed of linkages between Bi atoms and oxalate units, forming honeycomb-like layers with two kinds of 6+6 membered aperture, and pillared by oxalate ligands and monamide groups. The channels have N-ethylamine oxalate monamide group - CO 2 CONHCH 2 CH 2 NH 3 + , which is formed by the in situ reaction of en and oxalate acid. At room temperature, the complex exhibits intense blue luminescence with an emission peak at 445nm

catena-Poly[[[diaqua(2-fluorobenzoato-κ2O,O′strontium]-μ3-2-fluorobenzoato-κ5O:O,O′:O′,F] monohydrate

Directory of Open Access Journals (Sweden)

Zhu-Nian Jin

2011-04-01

Full Text Available In the title compound, {[Sr(C7H4FO22(H2O2]·H2O}n, the SrII atom is coordinated by six O atoms and one F atom from four 2-fluorobenzoate ligands and two water molecules, resulting in an irregular SrFO8 coordination environment. The μ3-2-fluorobenzoate ligand bridges three symmetry-related SrII atoms, giving rise to a chain structure extending along [010]. The polymeric chains are connected via O—H...O hydrogen bonds into a two-dimensional supramolecular structure parallel to (100.

5,6-Dipropylphthalazino[2,3-a]cinnoline-8,13-dione

Directory of Open Access Journals (Sweden)

G. Vimala

2016-04-01

Full Text Available In the title compound, C22H22N2O2, the two central fused pyridazine rings have screw-boat conformations and the dihedral angle between their mean planes is 36.22 (8°. The mean plane of the cinnoline ring system makes a dihedral angle of 46.56 (5° with the mean plane of the phthalazine ring to which it is fused. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming chains along the b axis. The chains are reinforced by C—H...π interactions.

(3R,4Z-1,3-Diethyl-4-(2-oxopropylidene-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

Directory of Open Access Journals (Sweden)

Laila El Foujji

2018-04-01

Full Text Available In the title compound, C16H20N2O2, the seven-membered ring adopts a bowl-shaped conformation while the orientation of the 2-oxopropylidene substituent is determined by an intramolecular N—H...O hydrogen bond, which generates an S(6 ring. In the crystal, inversion dimers linked by pairs of very weak C—H...O interactions occur, which generate R22(8 loops.

Hydrothermal chemistry of Th(IV) with aromatic dicarboxylates: New framework compounds and in situ ligand syntheses

International Nuclear Information System (INIS)

Ziegelgruber, Kate L.; Knope, Karah E.; Frisch, Mark; Cahill, Christopher L.

2008-01-01

A novel thorium (IV) coordination polymer, Th(C 5 H 2 N 2 O 4 ) 2 (H 2 O) 2 (1), has been prepared under the hydrothermal reaction of thorium nitrate tetrahydrate and 3,5-pyrazoledicarboxylic acid (H 3 pdc). Compound 1 (orthorhombic, P2 1 2 1 2 1 , a=6.9362(5) A, b=10.7806(8) A, c=17.9915(14) A, Z=2, R 1 =0.0210, wR 2 =0.0470) consists of thorium metal centers connected via H 3 pdc linkages to form an overall three-dimensional structure containing π-π interactions between the pyrazole rings. 2,3-Pyrazinedicarboxylic acid (H 2 pzdc) was explored as well to (1) study the effect of the location of the carboxylic groups around the aromatic ring and (2) produce heterometallic compounds. Thorium (IV) and copper (II) were combined with H 2 pzdc, resulting in an interesting decomposition reaction characterized though the isolation of Th(C 2 O 4 ) 2 (H 2 O) 2 .2H 2 O (2) (monoclinic, C2/c, a=13.8507(12) A, b=7.8719(7) A, c=10.7961(16) A, β=118.0310(10) o , Z=2, R 1 =0.0160, wR 2 =0.0349), Cu(C 6 H 2 N 2 O 4 ) (3) (monoclinic, C2/c, a=11.499(3) A, b=7.502(2) A, c=7.402(2) A, β=93.892(5) o , Z=4, R 1 =0.0472, wR 2 =0.0745) and Cu(C 5 H 3 N 2 O 2 )(NO 3 )(H 2 O) (4). The capture of these species provides mechanistic evidence for the formation of the oxalate anions observed in 2 via the decarboxylation of H 2 pzdc to yield the linker in 4: 2-pyrazinecarboxylate anions. - Graphical abstract: 3,5-Pyrazoledicarboxylic and 2,3-pyridinedicarboxylic acid were utilized in synthesizing two novel thorium (IV) coordination polymers. Attempts to synthesize a Th-Cu bimetallic compound with 2,3-pyridinedicarboxylic acid resulted in a triphasic mixture (2, 3 and 4, respectively). The oxalate anion observed in Th(C 2 O 4 ) 2 (H 2 O) 2 .2H 2 O (2) is theorized to result from decarboxylation of 2,3-pyridinedicarboxylic acid as supported by the organic linker, 2-pyrazinecarboxylate, observed in Cu(C 5 H 3 N 2 O 2 )(NO 3 )(H 2 O) (4)

Synthesis and Molecular Structure of 6-Amino-3-benzylmercapto-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H-one

Directory of Open Access Journals (Sweden)

Gene-Hsiang Lee

2006-03-01

Full Text Available The title compound 6-amino-3-benzylmercapto-1,2,4-triazolo[3,4-f][1,2,4]-triazin-8(7H-one (4, molecular formula C11H10N6OS, was obtained by the reaction of3-amino-2-benzyl-6-hydrazino-1,2,4-triazin-5(2H-one (3 with carbon disulfide in awater/pyridine mixture. Compound 4 can also be synthesized by reacting6-amino-3(2Hmercapto-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H-one (7 with benzylbromide in methanolic ammonia water. The compound crystallizes in the monoclinicspace group P21/c with a = 7.2926(15, b = 14.456(2, c = 11.436(2 å, β = 105.30(2°, V= 1162.9(4 å3 and Z = 4, resulting in a density Dcalc of 1.567 g/cm3. Molecules of 4 arelinked by extensive intermolecular N-H···N and N-H···O hydrogen bonding [graph set R22 (9]. The structure is further stabilized by π-π stacking interactions. 2

8-Hydroxy-2-methylquinolinium tetrachlorido(pyridine-2-carboxylato-κ2N,Ostannate(IV

Directory of Open Access Journals (Sweden)

Ezzatollah Najafi

2011-02-01

Full Text Available In the reaction of pyridine-2-carboxylic acid and stannic chloride in the presence of 2-methyl-8-hydroxyquinoline, the 2-methyl-8-hydroxyquinoline is protonated, yielding the title salt, (C10H10NO[SnCl4(C6H4NO2]. The SnIV atom in the anion is N,O-chelated by a pyridine-2-carboxylate in a cis-SnNOCl4 octahedral geometry. The cation is linked to the anion by an O—H...O hydrogen bond.

5-Imino-3,4-diphenyl-1H-pyrrol-2-one

Directory of Open Access Journals (Sweden)

Evgeny Bulatov

2014-02-01

Full Text Available The title compound, C16H12N2O, exists in the crystalline state as the 5-imino-3,4-diphenyl-1H-pyrrol-2-one tautomer. The dihedral angles between the pyrrole and phenyl rings are 35.3 (2 and 55.3 (2°. In the crystal, inversion dimers linked by pairs of N—H...N hydrogen bonds generate a graph-set motif of R22(8 via N—H...N hydrogen bonds.

μ-Adipato-κ2O1:O4-bis{[2,6-bis(1H-benzimidazol-2-yl-κN3pyridine-κN](nitrato-κOlead(II}

Directory of Open Access Journals (Sweden)

Lian-Qiang Wei

2010-01-01

Full Text Available The dinuclear title compound, [Pb2(C6H8O4(NO32(C19H13N52], lies with the mid-point of the butyl chain of the bridging adipate unit on a center of inversion. The PbII ion is covalently bonded to the nitrate anion and is bonded to a carboxylate group of the adipate unit by another covalent bond. The N-heterocycle functions in a chelating tridentate mode. The metal atom exists in a Ψ-octahedral coordination environment. When weaker Pb...O interactions are also considered, the geometry is a Ψ-tricapped trigonal prism in which the lone-pair electrons occupy one face of the trigonal prism. Adjacent molecules are linked into a layer structure by N—H...O hydrogen bonds.

(3-Methylbenzonitrile-1κN-cis-tetrakis(μ-N-phenylacetamidato-1:2κ4N:O;1:2κ4O:N-dirhodium(II(Rh—Rh

Directory of Open Access Journals (Sweden)

Cassandra T. Eagle

2014-08-01

Full Text Available The complex molecule of the title compound, [Rh2{N(C6H5COCH3}4(NCC7H7], has crystallographically-imposed mirror symmetry. The four acetamide ligands bridging the dirhodium core are arranged in a 2,2-cis manner with two N atoms and two O atoms coordinating to the unique RhII atom cis to one another. The Neq—Rh—Rh—Oeq torsion angles on the acetamide bridge are 0.75 (7 and 1.99 (9°. The axial nitrile ligand completes the distorted octahedral coordination sphere of one RhII atom and shows a nonlinear coordination, with an Rh—N—C bond angle of 162.8 (5°; the N—C bond length is 1.154 (7 Å.

Synthesis and structure of a 1,6-hexyldiamine heptaborate, [H3N(CH2)6NH3][B7O10(OH)3

International Nuclear Information System (INIS)

Yang Sihai; Li Guobao; Tian Shujian; Liao Fuhui; Xiong Ming; Lin Jianhua

2007-01-01

A new 1,6-hexyldiamine heptaborate, [H 3 N(CH 2 ) 6 NH 3 ][B 7 O 10 (OH) 3 ] (1), has been solvothermally synthesized and characterized by single-crystal X-ray diffraction, FTIR, elemental analysis, and thermogravimetric analysis. Compound 1 crystallizes in monoclinic system, space group P2 1 /n with a=8.042(2) A, b=20.004(4) A, c=10.103(2) A, and β=90.42(3) deg. The anionic [B 7 O 10 (OH) 3 ] n 2n- layers are interlinked via hydrogen bonding to form a 3D supramolecular network containing large channels, in which the templated [H 3 N(CH 2 ) 6 NH 3 ] 2+ cations are located. - Graphical abstract: A layered 1,6-hexyldiamine heptaborate, [H 3 N(CH 2 ) 6 NH 3 ][B 7 O 10 (OH) 3 ], was solvothermally synthesized at 150 deg. C. It is a layer borate and crystallized in monoclinic space group P2 1 /n with a=8.042(2) A, b=20.004(4) A, c=10.103(2) A, β=90.42(3) deg

Octa-akis(4-amino-pyridine)-1κN,2κN-aqua-2κO-μ-carbonato-1:2κO,O':O''-dinickel(II) dichloride penta-hydrate.

Science.gov (United States)

Fun, Hoong-Kun; Sinthiya, A; Jebas, Samuel Robinson; Ravindran Durai Nayagam, B; Alfred Cecil Raj, S

2008-10-18

In the title compound, [Ni(2)(CO(3))(C(5)H(6)N(2))(8)(H(2)O)]Cl(2)·5H(2)O, one of the the Ni(II) ions is six-coordinated in a distorted octa-hedral geometry, with the equatorial plane defined by four pyridine N atoms from four amino-pyridine ligands, the axial positions being occupied by one water O and a carbonate O atom. The other Ni(II) ion is also six-coordinated, by four other pyridine N atoms from four other amino-pyridine ligands and two carbonate O atoms to complete a distorted octa-hedral geometry. In the crystal structure, mol-ecules are linked into an infinite three-dimensional network by O-H⋯O, N-H⋯Cl, N-H⋯O, O-H⋯N, C-H⋯O, C-H⋯N and C/N-H⋯π inter-actions involving the pyridine rings.

Poly[[μ2-2,2′-diethyl-1,1′-(butane-1,4-diyldiimidazole-κ2N3:N3′](μ2-5-hydroxyisophthalato-κ2O1:O3zinc

Directory of Open Access Journals (Sweden)

Ying-Ying Liu

2011-11-01

Full Text Available In the title coordination polymer, [Zn(C8H4O5(C14H22N4]n, the ZnII cation is coordinated by an O2N2 donor set in a distorted tetrahedral geometry. The ZnII ions are linked by μ2-OH-bdc (OH-H2bdc = 5-hydroxyisophthalic acid and bbie ligands [bbie = 2,2′-diethyl-1,1′-(butane-1,4-diyldiimidazole], forming a two-dimensional layer parallel to the ab plane. The layers are further connected through intermolecular C—H...O and O—H...O hydrogen bonds, forming a three-dimensional supramolecular structure. In the bbie ligand, the two C atoms in the ethyl group are each disordered over two positions with a site-occupancy ratio of 0.69:0.31.

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.

meso-4,4′-Difluoro-2,2′-{[(3aR,7aS-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diyl]bis(methylene}diphenol

Directory of Open Access Journals (Sweden)

Augusto Rivera

2013-02-01

Full Text Available In the crystal structure of the title compound, C21H24F2N2O2, there are two intramolecular O—H...N hydrogen bonds involving the N atoms of the imidazolidine ring and the hydroxy groups. The crystal studied was a meso compound obtained by the reaction of the aminal (2S,7R,11S,16R-1,8,10,17-tetraazapentacyclo[8.8.1.18,17.02,7.011,16]cosane with 4-fluorophenol. The imidazolidine ring has a twisted conformation with a CH—CH—N—CH2 torsion angle of 44.99 (14° and, surprisingly, the lone pairs of the N atoms are disposed in a syn isomerism, making the title compound an exception to the typical `rabbit-ear effect' in 1,2-diamines. In the crystal, molecules are linked via C—H...F hydrogen bonds, forming chains along the c-axis direction. These chains are linked via another C—H...F hydrogen bond, forming a three-dimensional network.

Redetermination of (2,2′-bipyridine-κ2N,N′dichloridopalladium(II dichloromethane solvate

Directory of Open Access Journals (Sweden)

Nam-Ho Kim

2009-06-01

Full Text Available In the title compound, [PdCl2(C10H8N2]·CH2Cl2, the Pd2+ ion is four-coordinated in a slightly distorted square-planar environment by two N atoms of the 2,2′-bipyridine (bipy ligand and two chloride ions. The compound displays intramolecular C—H...Cl hydrogen bonds and pairs of complex molecules are connected by intermolecular C—H...Cl hydrogen bonds. Intermolecular π–π interactions are present between the pyridine rings of the ligand, the shortest centroid–centroid distance being 4.096 (3 Å. As a result of the electronic nature of the chelate ring, it is possible to create π–π interactions to its symmetry-related counterpart [3.720 (2 Å] and also with a pyridine ring [3.570 (3 Å] of the bipy unit. The present structure is a redetermination of a previous structure [Vicente et al. (1997. Private communication (refcode PYCXMN02. CCDC, Cambridge, England]. In the new structure refinement all H atoms were located in a difference Fourier synthesis. Their coordinates were refined freely, together with isotropic displacement parameters.

Crystal structure and optical property of complex perovskite oxynitrides ALi0.2Nb0.8O2.8N0.2, ANa0.2Nb0.8O2.8N0.2, and AMg0.2Nb0.8O2.6N0.4 (A = Sr, Ba)

Science.gov (United States)

Moon, Keon Ho; Avdeev, Maxim; Kim, Young-Il

2017-10-01

Oxynitride type complex perovskites AM0.2Nb0.8O3-xNx (A = Sr, Ba; M = Li, Na, Mg) were newly synthesized by the solid state diffusion of Li+, Na+, or Mg2+ into the layered oxide, A5Nb4O15, with concurrent O/N substitution. Neutron and synchrotron X-ray Rietveld refinement showed that SrLi0.2Nb0.8O2.8N0.2, SrNa0.2Nb0.8O2.8N0.2, and SrMg0.2Nb0.8O2.6N0.4 had body-centered tetragonal symmetry (I4/mcm), while those with A = Ba had simple cubic symmetry (Pm 3 ̅ m). In the tetragonal Sr-compounds, the nitrogen atoms were localized on the c-axial 4a site. However, the octahedral cations, M/Nb (M = Li, Na, Mg) were distributed randomly in all six compounds. The lattice volume of AM0.2Nb0.8O3-xNx was dependent on various factors including the type of A and the electronegativity of M. Compared to the simple perovskites, ANbO2N (A = Sr, Ba), AM0.2Nb0.8O3-xNx had wider band gaps (1.76-2.15 eV for A = Sr and 1.65-2.10 eV for A = Ba), but significantly lower sub-gap absorption.

Proton conducting system (ImH2)2SeO4·2H2O investigated with vibrational spectroscopy

Science.gov (United States)

Zięba, Sylwia; Mizera, Adam; Pogorzelec-Glaser, Katarzyna; Łapiński, Andrzej

2017-06-01

Imidazolium selenate dihydrate (ImH2)2SeO4·2H2O crystals have been investigated using Raman and IR spectroscopy. Experimental data were supported by the quantum-chemical calculations (DFT), Hirshfield surfaces and fingerprint plots analysis, and Bader theory calculations. The imidazolium selenate dihydrate crystal exhibits high proton conductivity of the order of 10- 1 S/m at T = 333 K. The spectra of this compound are dominated by bands related to the lattice modes, the internal vibrations of the protonated imidazole cation, selenate anion, water molecules, and hydrogen bonds network. For the imidazolium selenate dihydrate crystal, the formal classification of the fundamental modes has been carried out.

mer-Bis[3,5-difluoro-2-(2-pyridylphenyl-κ2C1,N]{5-(2-pyridyl-κN-3-[3-(4-vinylbenzyloxyphenyl]-1,2,4-triazol-1-ido}iridium(III methanol solvate

Directory of Open Access Journals (Sweden)

Peter G. Jones

2010-01-01

Full Text Available In the title compound, [Ir(C11H6F2N2(C22H17N4O]·CH3OH, the coordination at iridium is essentially octahedral, but with distortions associated with the bite angles of the ligands [76.25 (9–80.71 (12°] and the differing trans influences of C and N ligands [Ir—N = 2.04 Å (average trans to N but 2.14 Å trans to C]. All three bidentate ligands have coordinating ring systems that are almost coplanar [interplanar angles = 1.7 (1–3.8 (2°]. The vinylbenzyl group is disordered over two positions with occupations of 0.653 (4 and 0.347 (4. The methanol solvent molecule is involved in a classical O—H...N hydrogen bond to a triazole N atom.

Poly[propane-1,3-diammonium [cuprate(II-bis(μ2-pyridine-2,3-dicarboxylato] trihydrate

Directory of Open Access Journals (Sweden)

Shabnam Hooshmand

2008-02-01

Full Text Available The title polymeric compound {(C3H12N2[Cu(C7H3NO42]·3H2O}n or {(pnH2[Cu(py-2,3-dc2]·3H2O}n (pn is propane-1,3-diamine and py-2,3-dcH2 is pyridine-2,3-dicarboxylic acid, was synthesized by reaction of copper(II chloride dihydrate with a proton-transfer compound, propane-1,3-diammonium pyridine-2,3-dicarboxylate or (pnH2(py-2,3-dc, in aqueous solution. The anion is a six-coordinate complex (site symmetry overline{1}, with a distorted octahedral geometry around CuII, consisting of two bidentate pyridine-2,3-dicarboxylate groups and two O atoms of bridging ligands from (py-2,3-dc2− fragments, which are located in trans positions. The (pnH22+ cation is disordered over two sites by the center of inversion. Intermolecular hydrogen bonds, π–π [centroid–centroid distances of 3.539 (3 Å] and C—O...π stacking interactions [O...Cg = 3.240 (5 Å; Cg is the center of the pyridine ring], connect the various components into a supramolecular structure.

9-(3-Bromo-5-chloro-2-hydroxyphenyl-10-(2-hydroxyethyl-3,6-diphenyl-3,4,9,10-tetrahydroacridine-1,8(2H,5H-dione

Directory of Open Access Journals (Sweden)

Mehmet Akkurt

2014-06-01

Full Text Available In the title compound, C33H27BrClNO4, the dihydropyridine ring adopts a flattened boat conformation. The molecular conformation is stabilized by an intramolecular O—H...O hydrogen bond, with an S(8 ring motif. In the crystal, O—H...O, C—H...O and C—H...Cl hydrogen bonds, and C—H...π interactions link the molecules, forming a three-dimensional network. In the acridinedione ring system, the two ring C atoms at the 2- and 3-positions, and the C atom at the 6-position and the atoms of the phenyl ring attached to the C atom at the 6-position are disordered over two sets of sites with occupancy ratios of 0.783 (5:0.217 (5 and 0.526 (18:0.474 (18, respectively.

Diaquabis(1,10-phenanthroline-κ2N,N′manganese(II sulfate hexahydrate

Directory of Open Access Journals (Sweden)

Chun Zhang

2010-11-01

Full Text Available In the title compound, [Mn(C12H8N22(H2O2]SO4·6H2O, the complex cations assemble into positively charged sheets parallel to (010 via intermolecular π–π stacking interactions with a mean interplanar distance of 3.410 (6 along [100] and 3.465 (5 Å along [001]. The sulfate anions and uncoordinated water molecules are interconnected between these layers by hydrogen bonds, forming negatively charged layers which are linked to the positive layers through O—H...O hydrogen bonds, forming a three-dimensional architecture. Both the positive and negative sheets are stacked along [010] in an ...ABAB... sequence, the A layers being shifted by 1/2a along [100] with respect to the B layers. One of the uncoordinated water molecules is equally disordered over two positions.

Tetraaquabis(1,10-phenanthroline-κ2N,N′strontium 5,5′-diazenediylditetrazolide

Directory of Open Access Journals (Sweden)

Bao-Juan Jiao

2010-11-01

Full Text Available The title complex, [Sr(C12H8N22(H2O4](C2N10, contains an [Sr(phen2(H2O4]2+ cation (phen is 1,10-phenanthroline and a 5,5′-diazenediylditetrazolide anion (site symmetry 2. The Sr2+ cation (site symmetry 2 is coordinated by four N atoms from two chelating phen and four water molecules. In the crystal structure, the water molecules and the N atoms in the tetrazolide rings form an extensive range of O—H...N hydrogen bonds which link the complex into a two-dimensional structure. An adjacent layer further yields a three-dimensional supramolecular network by offset face-to-face π–π stacking interactions of the phen ligands [with centroid–centroid distances of 3.915 (2 and 4.012 (2 Å]. The two bridging N atoms of the anion are equally disordered about the twofold rotation axis.

Theoretical study of the interaction of N2 with water molecules. (H2O)/sub n/:N2, n = 1--8

International Nuclear Information System (INIS)

Curtiss, L.A.; Eisgruber, C.L.

1984-01-01

Ab initio molecular orbital calculations including correlation energy have been carried out on the interaction of a single H 2 O molecule with N 2 . The potential energy surface for H 2 O:N 2 is found to have a minimum corresponding to a HOH xxx N 2 structure with a weak ( -1 ) hydrogen bond. A second, less stable, configuration corresponding to a H 2 O xxx N 2 structure with N 2 bonded side on to the oxygen of H 2 O was found to be either a minimum or a saddle point in the potential energy surface depending on the level of calculation. The minimal STO-3G basis set was used to investigate the interaction of up to eight H 2 O molecules with N 2 . Two types of clusters, one containing only HOH xxx N 2 interactions and the other containing both HOH xxxN 2 and H 2 O xxx N 2 interactions, were investigated for [N 2 :(H 2 O)/sub n/, n = 2--8

N,N-Diethylanilinium 2,4-dioxo-5-(2,4,6-trinitrophenyl-1,2,3,4-tetrahydropyrimidin-6-olate

Directory of Open Access Journals (Sweden)

Manickam Buvaneswari

2011-12-01

Full Text Available In the crystal structure of the title molecular salt, C10H16N+·C10H4N5O9−, the components are linked through a N—H...O hydrogen bonds. R22(8 ring motifs are formed between inversion-related barbiturate residues. Two intramoleculer N—H...O hydrogen bonds are observed in the anion. The dihedral angle between 2,4,6-trinitrophenyl and barbiturate rings is 53.6 (2°. The N,N-diethylamine substituent is disordered and was modeled as two geometrically equivalent conformers with occupancies of 0.737 (2 and 0.273 (2.

A new series of oxycarbonate superconductors (Cu{sub 0.5}C{sub 0.5}){sub m}Ba{sub m+1}Ca{sub n-1}Cu{sub n}O{sub 2}({sub m+n})+1

Energy Technology Data Exchange (ETDEWEB)

Takayama-Muromachi, E.; Kawashima, T.; Matsui, Y. [National Institute for Research in Inorganic Materials, Ibaraki (Japan)

1994-12-31

We found a new series of oxycarbonate superconductors in the Ba-Ca-Cu-C-O system under high pressure of 5 GPa. Their ideal formula is (Cu{sub 0.5}C{sub 0.5}){sub m}Ba{sub m+1}Ca{sub n-1}Cu{sub n}O{sub 2}({sub m+n})+1 ((Cu,C)-m(m+1)(n-1)n). Thus far, n=3, 4 members of the m=1 series, (Cu,C)-1223 and (Cu,C)-1234, have been prepared in bulk while n=4, 5 members, (Cu,C)-2334 and (Cu,C)-2345, have been prepared for the m=2 series. (Cu,C)-1223 shows superconductivity below 67 K while T{sub c}`s of other compounds are above 110 K. In particular, (Cu,C)=1234 has the highest T{sub c} of 117 K.

4-{(E-[2-(4-Iodobutoxybenzylidene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one

Directory of Open Access Journals (Sweden)

Hoong-Kun Fun

2010-07-01

Full Text Available The title Schiff base compound, C22H24IN3O2, adopts an E configuration about the central C=N bond. The pyrazolone ring makes a dihedral angle of 49.68 (10° with its attached phenyl ring. The phenolate plane makes dihedral angles of 16.78 (9 and 50.54 (9°, respectively, with the pyrazolone ring and the terminal phenyl ring. An intramolecular C—H...O hydrogen bond generates an S(6 ring motif. In the crystal structure, an intermolecular C—H...O hydrogen bond is also observed.

[(E-2-(3,5-Dibromo-2-oxidobenzylideneamino-3-(4-hydroxyphenylpropionato-κ3O,N,O′](dimethylformamide-κOcopper(II

Directory of Open Access Journals (Sweden)

Hong Liang

2008-04-01

Full Text Available In the title complex, [Cu(C16H11Br2NO4(C3H7NO]2, there are two unique molecules in the asymmetric unit. Each CuII atom is coordinated by two O atoms and one N atom from the tridentate ligand L2− [LH2 = (E-2-(3,5-dibromo-2-hydroxybenzylideneamino-2-(4-hydroxyphenylacetic acid] and the O atom of a dimethylformamide molecule to give a slightly distorted square-planar geometry. The two unique molecules form a dimer through weak C—H...O hydrogen bonds. In the dimer, the Cu...Cu distance is 3.712 (1 Å. In the crystal structure, molecules form a one-dimensional chain through C—H...O hydrogen bonds. These are further aggregated into a three-dimensional network by O—H...O and C—H...O hydrogen bonds.

catena-Poly[[[triaqua[3-(4-carboxyphenoxyphthalato-κO2]manganese(II]-μ-4,4′-bipyridine-κ2N:N′] 4,4′-bipyridine monosolvate dihydrate

Directory of Open Access Journals (Sweden)

Wei Sun

2013-02-01

Full Text Available In the title compound, {[Mn(C15H8O7(C10H8N2(H2O3]·C10H8N2·2H2O}n, the bridging mode of the coordinating 4,4′-bipyridine ligands leads to the formation of polymeric zigzag chains parallel to [0-11]. The chains are separated by 4,4′-bipyridine and water solvent molecules. Within a chain, the MnII atom is six-coordinated by two N atoms of the bridging 4,4′-bipyridine ligands, three water O atoms and one carboxylate O atom of a single deprotonated 3-(4-carboxyphenoxyphthalic acid ligand. Both coordinating and solvent 4,4′-bipyridine molecules are situated on centres of inversion. An intricate network of O—H...O and O—H...N hydrogen bonds involving the carboxy group, the coordinating water molecules and the two types of solvent molecules leads to the formation of a three-dimensional network.

Diaquabis[2-(2-hydroxyethylpyridine-κ2N,O]cobalt(II dichloride

Directory of Open Access Journals (Sweden)

Hocine Merazig

2013-08-01

Full Text Available In the title salt, [Co(C7H9NO2(H2O2]Cl2, the CoII cation, located on an inversion center, is N,O-chelated by two hydroxyethylpyridine ligands and coordinated by two water molecules in a distorted O4N2 octahedral geometry. In the crystal, the Cl− anions link with the complex cations via O—H...Cl hydrogen bonds, forming a three-dimensional supramolecular architecture. π–π stacking is observed between the pyridine rings of adjacent molecules [centroid–centroid distance = 3.5810 (11 Å].

Quinoline-2-sulfonamide

Directory of Open Access Journals (Sweden)

Joachim Kusz

2013-08-01

Full Text Available In the title compound, C9H8N2O2S, the sulfamoyl –NH2 group is involved in intermolecular hydrogen bonding with the sulfonamide O and quinoline N atoms. In the crystal, molecules are linked into dimers via pairs of N—H...N hydrogen bonds, forming an R22(10 motif. The dimers are further assembled into chains parallel to the b axis through N—H...O hydrogen bonds, generating a C(4 motif. The crystal packing is additionally stabilized by intermolecular C—H...O interactions. The crystal studied was a non-merohedral twin with a domain ratio of 0.938 (2:0.062 (2. Density functional theory (DFT calculations, at the B3LYP/6–31 G(d,p level of theory, were used to optimize the molecular structure and to determine interaction energies for the title compound. The resulting interaction energy is ∼4.4 kcal mol−1 per bridge for the C(4 chain and ∼5.9 kcal mol−1 per bridge for the R22(10 motif.

Structure of Chloro bis(1,10-phenanthroline)Cobalt(II) Complex, [Co(phen)2(Cl)(H2O)]Cl · 2H2O

International Nuclear Information System (INIS)

Zhao, Pu Su; Lu, Lu De; Jian, Fang Fang

2003-01-01

The crystal structure of [Co(phen) 2 (Cl)(H 2 O)] Cl · 2H 2 O(phen=1,10-phenanthroline) has been determined by X-ray crystallography. It crystallizes in the triclinic system, space group P 1 , with lattice parameters a=9.662(2), b=11.445(1), c=13.037(2)A, α=64.02(1), β=86.364(9), γ=78.58(2) .deg., and Z=2. The coordinated cations contain a six-coordinated cobalt atom chelated by two phen ligands and one chloride anion and one water ligand in cis arrangement. In addition to the chloride coordinated to the cobalt, there are one chloride ion and four water molecules which complete the crystal structure. In the solid state, the title compound forms three dimensional network structure through hydrogen bonds, within which exists the strongest hydrogen bond (O(3)-O(4)=2.33A). The intermolecular hydrogen bonds connect the [Co(phen) 2 (Cl)(H 2 O)] 1+ , H 2 O moieties and chloride ion

(Acetylacetonato-κ2O,O′bis[5-methoxy-2-(naphth[1,2-d][1,3]oxazol-2-ylphenyl-κ2C1,N]iridium(III

Directory of Open Access Journals (Sweden)

Yuan-Yuan Zhou

2011-10-01

Full Text Available In the title compound, [Ir(C18H12NO22(C5H7O2], the Ir atom is O,O′-chelated by the acetylacetonate group and C,N-chelated by the 2-arylnaphth[1,2-d]oxazole groups. The six-coordinate metal atom displays a distorted octahedral geometry. Intramolecular C—H...O hydrogen bonds occur. In the crystal, intermolecular C—H...O hydrogen bonds link the molecules into columns parallel to the b axis.

N-[5-Methyl-2-(2-nitro-phen-yl)-4-oxo-1,3-thia-zolidin-3-yl]pyridine-3-carboxamide monohydrate.

Science.gov (United States)

Akkurt, Mehmet; Celik, Ismail; Demir, Hale; Ozkırımlı, Sumru; Büyükgüngör, Orhan

2011-01-08

In the title compound, C(16)H(14)N(4)O(4)S·H(2)O, the benzene and pyridine rings make a dihedral angle of 85.8 (1)°. Both enanti-omers of the chiral title compound are statistically disordered over the same position in the unit cell. The methyl and carbonyl group attached to the stereogenic center (C(5) of the thia-zolidine ring) were therefore refined with common site-occupation factors of 0.531 (9) and 0.469 (9), respectively, for each stereoisomer. In the crystal, inter-molecular N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds link the mol-ecules, forming a three-dimensional supra-molecular network. The crystal structure further shows π-π stacking inter-actions [centroid-centroid distance = 3.5063 (13) Å] between the pyridine rings.

Poly[dimethanolbis[μ-5-(3-pyridyltetrazolato-κ2N2:N5]copper(II

Directory of Open Access Journals (Sweden)

Xiao-Hong Wei

2010-05-01

Full Text Available In the crystal structure of the title complex, [Cu(C6H4N52(CH3OH2]n, the CuII cation lies on an inversion center and is coordinated by four 5-(3-pyridyltetrazolate anions and two methanol molecules in an elongated distorted CuN4O2 octahedral geometry. Each 5-(3-pyridyltetrazolate anion bridges two CuII cations, forming a two-dimensional polymeric complex with (4,4 network topology. In the crystal structure, the two-dimensional layers are connected by intermolecular O—H...N hydrogen bonding, forming a three-dimensional supramolecular architecture.

trans-(1,8-Dibenzyl-1,3,6,8,10,13-hexaazacyclotetradecanediisonicotinatonickel(II

Directory of Open Access Journals (Sweden)

Kil Sik Min

2008-02-01

Full Text Available In the centrosymmetric title compound, [Ni(C6H4NO22(C22H34N6], the NiII ion is bonded to the four secondary N atoms of the macrocyclic ligand in a square-planar fashion and two carboxylate O atoms of the isonicotinate ions in axial positions, resulting in a tetragonally distorted octahedron. An offset face-to-face π–π stacking interaction [centroid–centroid distance = 3.674(4 Å] and N—H...N and N—H...O hydrogen-bonding interactions give rise to a one-dimensional supramolecular structure in the solid state.

Phenyl N-(2-methylphenylcarbamate

Directory of Open Access Journals (Sweden)

Durre Shahwar

2009-07-01

Full Text Available In the title compound, C14H13NO2, the aromatic rings attached to the O and N atoms make dihedral angles of 62.65 (9 and 38.28 (11°, respectively, with the central carbamate group. The benzene rings are oriented at a dihedral angle of 39.22 (10°. In the crystal, a very weak C—H...π interaction occurs.

Dicarbonyl[2-hydroxy-3,5,7-tris(morpholinomethylcyclohepta-2,4,6-trienonato(1–-κ2O1,O2]rhodium(I

Directory of Open Access Journals (Sweden)

G. Steyl

2008-12-01

Full Text Available In the title compound, [Rh(C22H32N3O5(CO2], the RhI atom is coordinated by two carbonyl ligands and two tropolonate O atoms in a distorted square-planar geometry. It is an example of a new type of tropolone derivative that has not been characterized via solid-state methods. Weak intramolecular C—H...N and intermolecular C—H...O hydrogen bonds, and π–π stacking interactions between the tropolone rings [centroid–centroid distance = 3.590 (8 Å] are observed in the crystal structure.

rac-2-(2-Amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl-2-hydroxyindane-1,3-dione

Directory of Open Access Journals (Sweden)

Narsimha Reddy Penthala

2009-08-01

Full Text Available In the crystal of the title compound, C12H8N2O4S, molecules are linked into chains by a series of intermolecular O—H...O, N—H...O and N—H...N hydrogen bonds. The ninhydrin and aminothiazolidine units make a dihedral angle of 66.41 (3°. The crystal structure indicates the presence of equimolar R and S enantiomers in the crystal lattice, due to the presence of a chiral centre in the title compound.

4-((E-{2-[N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylcarboximidoyl]benzylidene}amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

Directory of Open Access Journals (Sweden)

Richard Betz

2011-10-01

Full Text Available The title compound, C30H28N6O2, is a symmetric diimine derived from ortho-dibenzaldehyde. Both C=N bonds are (E-configured. The terminal N-bonded phenyl groups adopt staggered conformations relative to their respective parent heterocycles, the relevant least-squares planes intersect at angles of 32.35 (11 and 38.59 (10°. In the crystal, C—H...O contacts connect the molecules into chains along the b axis and give rise to a C11(14C11(14 and a R22(12 pattern on different levels of graph-set analysis. The shortest intercentroid distance between two centroids was found at 4.2074 (11 Å between the two five-membered heterocycles.

The topotactic dehydration of monoclinic {[Co(pht)(bpy)(H2O)2]·2H2O}n into orthorhombic [Co(pht)(bpy)(H2O)2]n (pht is phthalate and bpy is 4,4'-bipyridine).

Science.gov (United States)

Harvey, Miguel Angel; Suarez, Sebastián; Cukiernik, Fabio D; Baggio, Ricardo

2014-10-01

Controlled heating of single crystals of the previously reported [Köferstein & Robl (2007). Z. Anorg. Allg. Chem. 633, 1127-1130] dihydrate {[Co(pht)(bpy)(H2O)2]·2H2O}n, (II) [where pht is phthalate (C8H4O4) and bpy is 4,4'-bipyridine (C10H8N2)], produced a topotactic transformation into an unreported diaqua anhydrate, namely poly[diaqua(μ2-benzene-1,2-dicarboxylato-κ(2)O(1):O(2))(μ2-4,4'-bipyridine-κ(2)N:N')cobalt(II)], [Co(C8H4O4)(C10H8N2)(H2O)2]n, (IIa). The structural change consists of the loss of the two solvent water molecules linking the original two-dimensional covalent substructures which are the `main frame' of the monoclinic P2/n hydrate (strictly preserved during the transformation), with further reaccommodation of the latter. The anhydrate organizes itself in the orthorhombic system (space group Pmn2(1)) in a disordered fashion, where the space-group-symmetry restrictions are achieved only in a statistical sense, with mirror-related two-dimensional planar substructures, mirrored in a plane perpendicular to [100]. Thus, the asymmetric unit in the refined model is composed of two superimposed mirror-related `ghosts' of half-occupancy each. Similarities and differences with the parent dihydrate and some other related structures in the literature are discussed.

2,6-Diaminopyridinium bis(4-hydroxypyridine-2,6-dicarboxylato-κ3O2,N,O6ferrate(III dihydrate

Directory of Open Access Journals (Sweden)

Andya Nemati

2008-10-01

Full Text Available The reaction of iron(II sulfate heptahydrate with the proton-transfer compound (pydaH(hypydcH (pyda = pyridine-2,6-diamine; hypydcH2 = 4-hydroxypyridine-2,6-dicarboxylic acid in an aqueous solution led to the formation of the title compound, (C5H8N3[Fe(C7H3NO52]·2H2O. The anion is a six-coordinated complex with a distorted octahedral geometry around the FeIII atom. Extensive intermolecular O—H...O, N—H...O and C—H...O hydrogen bonds, involving the complex anion, (pydaH+ counter-ion and two uncoordinated water molecules, and π–π [centroid-to-centroid distance 3.323 (11 Å] and C—O...π [O–centroid distance 3.150 (15 Å] interactions connect the various components into a supramolecular structure.

12,12′-[2,2′-Oxybis(ethane-2,1-diylbis(oxy]bis[(Rp-4-bromo[2.2]paracyclophane

Directory of Open Access Journals (Sweden)

Bing Hong

2011-04-01

Full Text Available The title compound, C36H36Br2O3, was synthesized from (Rp-4-bromo-12-hydroxy[2.2]paracyclophane and oxydiethane-2,1-diyl bis(4-methylbenzenesulfonate. The crystal packing exhibits a short O...Br interaction [Br...O = 3.185 (3 Å] and a weak intermolecular C—H...O contact.

(1S,3R,8S,9R,10S-2,2-Dichloro-3,7,7,10-tetramethyl-9,10-epoxytricyclo[6.4.0.01,3]dodecane

Directory of Open Access Journals (Sweden)

Moha Berraho

2010-12-01

Full Text Available The title compound, C16H24Cl2O, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene, which was isolated from the essential oil of the Atlas cedar (cedrus atlantica. The molecule forms an extended sheet of two fused rings which exhibit different conformations. The six-membered ring has a half-chair conformation, while the seven-membered ring displays a chair conformation; the dihedral angle between the two rings is 38.2 (1°.

Crystal structure of poly[[hexaqua-1κ4O,2κ2O-bis(μ3-pyridine-2,4-dicarboxylato-1κO2:2κ2N,O2′;1′κO4cobalt(IIstrontium(II] dihydrate

Directory of Open Access Journals (Sweden)

Zhaojun Yu

2015-09-01

Full Text Available In the title polymeric complex, {[CoSr(C7H3NO42(H2O6]·2H2O}n, the CoII ion, which is situated on a crystallographic centre of inversion, is six-coordinated by two O atoms and two N atoms from two pyridine-2,4-dicarboxylate (pydc2− ligands and two terminal water molecules in a slightly distorted octahedral geometry, to form a trans-[Co(pydc2(H2O2]2− unit. The SrII ion, situated on a C2 axis, is coordinated by four O atoms from four pydc2− ligands and four water molecules. The coordination geometry of the SrII atom can be best described as a distorted dodecahedron. Each SrII ion bridges four [Co(pydc2(H2O2]2− units by four COO− groups of four pydc2− ligands to form a three-dimensional network structure. Two additional solvent water molecules are observed in the crystal structure and are connected to the three-dimensional coordination polymer by O—H...O hydrogen bonds. Further intra- and intermolecular O—H...O hydrogen bonds consolidate the overall structure.

Propane-1,3-diaminium–2-carboxypyridine-6-carboxylate–pyridine-2,6-dicarboxylic acid–water (1/2/2/8

Directory of Open Access Journals (Sweden)

Hossein Aghabozorg

2008-01-01

Full Text Available The title proton-transfer compound, C3H12N22+·2C7H4NO4−·2C7H5NO4·8H2O or (pnH2(pydcH2.2(pydcH2·8H2O, was obtained by the reaction of pyridine-2,6-dicarboxylic acid (pydcH2 and propane-1,3-diamine (pn in aqueous solution. Both neutral and monoanionic forms of the diacid are observed in the crystal structure. The negative charge of two monoanions is balanced by the dicationic propane-1,3-diaminium species. In addition, considerable π–π stacking interactions between the aromatic rings of the (pydcH− and (pydcH2 fragments [with centroid–centroid distances of 3.5108 (11–3.5949 (11 Å] are observed. The most important feature of this crystal structure is the presence of a large number of O—H...O, O—H...N, N—H...O, N—H...N, C—H...O and C—H...N hydrogen bonds, with D...A ranging from 2.445 (2 to 3.485 (3 Å. These interactions as well as ion pairing and π–π stacking connect the various fragments into a supramolecular structure.

Methyl 4-[N-(5-bromopyrimidin-2-ylcarbamoyl]benzoate

Directory of Open Access Journals (Sweden)

Hui-Ling Hu

2012-08-01

Full Text Available In the title compound, C13H10BrN3O3, the pyrimidine and benzene rings are twisted with an interplanar angle of 58.4 (1°. The secondary amide group adopts a cis conformation with an H—N—C—O torsion angle of 14.8 (1°. In the crystal, molecules are connected into inversion dimers via pairs of N—H...N hydrogen bonds, generating an R22(8 motif. The dimers are further connected through a C—Br...O interaction [3.136 (1 Å and 169.31 (1°] into a chain along [110]. Weak C—H...N hydrogen bonds between the methyl benzoate groups and pyrimidine rings are also observed in the crystal structure.

Poly[bis(μ-hemihydrogen 2-phenylquinoline-4-carboxylato-κ2N,Osilver(I

Directory of Open Access Journals (Sweden)

Bin Li

2009-02-01

Full Text Available In the title compound, [Ag(C16H10.5NO22], the AgI cation (site symmetry 2 is coordinated by two N atoms in a near-linear AgN2 arrangement. Two carboxylate O atoms from two additional 2-phenylquinoline-4-carboxylate ligands form long Ag—O bonds [2.6585 (17 Å], resulting in a distorted square-planar arrangement. The bridging ligands result in infinite corrugated sheets propagating in (010. An O—H...O hydrogen bond, disordered about a twofold axis, completes the structure.

Crystal structure of {2-[({2-[(2-aminoethylamino]ethyl}iminomethyl]-6-hydroxyphenolato-κ4N,N′,N′′,O1}(nitrato-κOcopper(II ethanol 0.25-solvate

Directory of Open Access Journals (Sweden)

Shabana Noor

2015-11-01

Full Text Available In the crystal structure of the title mononuclear CuII complex, [Cu(C11H16N3O2(NO3]·0.25C2H5OH, the complex molecules are linked by N—H...O and O—H...O hydrogen bonds, forming a dimer with an approximate non-crystallographic twofold rotation axis of symmetry. In the monomeric unit, the Cu2+ ion exhibits a distorted square-pyramidal configuration, whereby the anionic [HL]− Schiff base ligand binds in a tetradentate fashion via the O and the three N atoms which all are approximately coplanar. The O atom of a nitrate anion occupies the fifth coordination site, causing the CuII atom to move slightly out of the approximate basal plane toward the bound nitrate group. The structure exhibits disorder of the ethanol solvent molecule.

The synthesis of the 2H, 3H, and 14C-isotopomers of 2'-deoxy-2',2'-difluorocytidine hydrochloride, an anti-tumor compound

International Nuclear Information System (INIS)

Wheeler, W.J.; Mabry, T.E.; Jones, C.D.

1991-01-01

The 2 H, 3 H, and 14 C-isotopomers of 2'-deoxy-2', 2'-difluorocytidine hydrochloride (gemcitabine hydrochloride) have been synthesized in two radiochemical steps from the reaction of bis-trimethylsilylcytosine-[2- 14 C] and 3,5-O-bis-benzoyl-1-O-methanesulfonyl-2-deoxy-2,2-difluororibose. A mixture of anomers of 3',5'-dibenzoyl-2'-deoxy-2',2'-difluorocytidine or its 14 C-isotopomer were obtained which were readily separated by crystallization from ethyl acetate. Deprotection using methanolic ammonia yielded the target compound. The 2 H and 3 H-isotopomers were prepared by deuterium (or tritium) gas hydrogenolysis of 5-iodo-2'-deoxy-2',2'-difluorocytidine. (author)

(μ-3-Acetyl-5-carboxylato-4-methylpyrazolido-1:2κ4N2,O3:N1,O5-μ-chlorido-tetrapyridine-1κ2N,2κ2N-chlorido-1κCl-dicopper(II propan-2-ol solvate

Directory of Open Access Journals (Sweden)

Sergey Malinkin

2009-10-01

Full Text Available The title compound, [Cu2(C7H6N2O3Cl2(C5H5N4]·C3H8O, is a binuclear pyrazolate complex, in which the two CuII atoms have different coordination numbers and are connected by a bridging Cl atom. One CuII atom has a distorted square-pyramidal coordination environment formed by two pyridine N atoms, one bridging Cl atom and an N,O-chelating pyrazolate ligand. The other CuII atom adopts an octahedral geometry defined by two pyridine N atoms at the axial positions, two Cl atoms and the coordinated pyrazolate ligand in the equatorial plane. An O—H...O hydrogen bond connects the complex molecules and propan-2-ol solvent molecules into pairs. These pairs form columns along the a axis.

Hydrothermal synthesis and crystal structure of a new molybdenum oxide compound with manganese-o-phen subunit: [Mn(o-phen)(H2O)MoO4]·H2O (o-phen=o-phenanthroline)

International Nuclear Information System (INIS)

Zhang Quanzheng; Lu Canzhong; Yang Wenbin; Chen Shumei; Yu Yaqin; He Xiang; Yan Ying; Liu Jiuhui; Xu Xinjiang; Xia Changkun; Wu Xiaoyuan; Chen Lijuan

2004-01-01

A new one-dimensional molybdenum oxide compound with manganese-o-phen subunit: [Mn(o-phen)(H 2 O)MoO 4 ]·H 2 O (1) (o-phen=o-phenanthroline) was synthesized by the hydrothermal reaction of Na 2 MoO 4 ·2H 2 O, MnSO 4 ·H 2 O, oxalic acid, o-phenanthroline (o-phen) and water. Its structure was determined by elemental analyses, ESR spectrum, TG analysis, IR spectrum and single-crystal X-ray diffraction. Compound 1 crystallizes in triclinic system, space group P-1 with a=7.0401(2) A, b=10.4498(2) A, c=10.5720(2) A, α=73.26(7) deg., β=83.34(8) deg., γ=77.33(9) deg., V=725.5089(0) A 3 , Z=2, and R 1 =0.0322 for 2337 observed reflections. Compound 1 exhibits one-dimensional chain structure. The chains are linked up via hydrogen bonding to 2D layers, which are further assembled through π-π stacking interactions to a 3D supermolecular structure

{4,4′,6,6′-Tetraiodo-2,2′-[(2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]diphenolato}nickel(II

Directory of Open Access Journals (Sweden)

Hadi Kargar

2012-07-01

Full Text Available The asymmetric unit of the title compound, [Ni(C19H16I4N2O2], comprises half of a Schiff base complex. The NiII atom is located on a twofold rotation axis which also bisects the central C atom of the 2,2-dimethylpropane group of the ligand. The geometry around the NiII atom is distorted square-planar, with a dihedral angle of 21.7 (3° between the symmetry-related N/Ni/O coordination planes. The dihedral angle between the symmetry-related benzene rings is 27.9 (3°. In the crystal, short intermolecular I...I [3.8178 (9 and 3.9013 (10 Å] interactions are present.

7-Isopropylidene-N2,N3,N5,N6-tetramethoxy-N2,N3,N5,N6-tetramethylbicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxamide

Directory of Open Access Journals (Sweden)

Benjamin Sahlmann

2014-04-01

Full Text Available Although the molecular structure of the title compound, C22H32N4O8, displays a twofold symmetry of the molecule including the methoxy and methyl substituents, no crystallographic twofold symmetry is observed in the X-ray structure analysis. The carbonyl O atoms alternately point to different sides of the plane defined by the carbonyl C atoms. Two methoxy groups are oriented inside the molecules cavity. The H atoms of two methyl groups are disordered over two orientations and were refined using a split model.

Tris(tetrabutylammonium) tris(nitrato-κ2 O,O ')tetrakis(thiocyanato-κN)thorium(IV)

International Nuclear Information System (INIS)

Janeth Lozano-Rodriguez, M.; Petit, S.; Copping, R.; Den Auwer, Ch.; Janeth Lozano-Rodriguez, M.; Mustre de Leon, J.; Thuery, P.

2011-01-01

The title compound, (C 16 H 36 N) 3 [Th(NCS) 4 (NO 3 ) 3 ], was obtained from the reaction of Th(NO 3 ) 4 .5H 2 O with (Bu 4 N)(NCS). The Th(IV) atom is in a ten-coordinate environment of irregular geometry, being bound to the N atoms of the four thiocyanate ions and to three bidentate nitrate ions. The average Th-N and Th-O bond lengths are 2.481 (10) and 2.57 (3) Angstroms, respectively. (authors)

N,N-Diethyl-2-[5-(4-methoxybenzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

Directory of Open Access Journals (Sweden)

Vijayan Viswanathan

2017-05-01

Full Text Available In the title compound, C17H20N2O4S, the thiazolidine (r.m.s. deviation = 0.022 Å and phenyl rings (major and minor occupancies are inclined to one another by 6.3 (3 and 10.5 (3°, respectively. The molecular conformation is stabilized by an intramolecular C—H...S interaction. In the crystal, molecules are linked by C—H...O hydrogen bonds, which generate R22(18, R22(24 and R21(7 ring motifs. Aromatic π–π stacking interactions are also observed.

Crystal structure of tetraaqua[2-(pyridin-2-yl-1H-imidazole-κ2N2,N3]iron(II sulfate

Directory of Open Access Journals (Sweden)

Zouaoui Setifi

2015-04-01

Full Text Available In the title compound, [Fe(C8H7N3(H2O4]SO4, the central FeII ion is octahedrally coordinated by two N atoms from the bidentate 2-(pyridin-2-yl-1H-imidazole ligand and by four O atoms of the aqua ligands. The largest deviation from the ideal octahedral geometry is reflected by the small N—Fe—N bite angle of 76.0 (1°. The Fe—N coordination bonds have markedly different lengths [2.1361 (17 and 2.243 (2 Å], with the shorter one to the pyrimidine N atom. The four Fe—O coordination bond lengths vary from 2.1191 (18 to 2.1340 (17 Å. In the crystal, the cations and anions are arranged by means of medium-strength O—H...O hydrogen bonds into layers parallel to the ab plane. Neighbouring layers further interconnect by N—H...O hydrogen bonds involving the imidazole fragment as donor group to one sulfate O atom as an acceptor. The resulting three-dimensional network is consolidated by C—H...O, C—H...π and π–π interactions.

Bis[tris(propane-1,3-diamine-κ2N,N′nickel(II] diaquabis(propane-1,3-diamine-κ2N,N′nickel(II hexabromide dihydrate

Directory of Open Access Journals (Sweden)

Aymen Yangui

2014-06-01

Full Text Available In the title compound, [Ni(C3H10N23]2[Ni(C3H10N22(H2O2]Br6·2H2O, one Ni2+ cation, located on an inversion centre, is coordinated by four N atoms from two ligands and by two water O atoms. The other Ni2+ cation, located in a general position, is coordinated by six N atoms from three ligands. In both cases, the Ni2+ cation has an octahedral coordination environment. The overall structural cohesion is ensured by three types of hydrogen bonds, N—H...Br, O—H...Br and O—H...O, which connect the two types of complex cations, the bromide counter-anions and the lattice water molecules into a three-dimensional network.

2-Chloroquinazolin-4(3H-one

Directory of Open Access Journals (Sweden)

Dong-Lei Cao

2012-06-01

Full Text Available In the title compound, C8H5ClN2O, the quinazoline system is approximately planar with a maximum deviation from the least-squares plane of 0.034 (2 Å. In the crystal, classical N—H...O and weak non-classical C—H...N hydrogen bonds link the molecules.

2-[2-Chloro-5-(trifluoromethylphenyl]hexahydropyrimidine monohydrate

Directory of Open Access Journals (Sweden)

Reza Kia

2008-09-01

Full Text Available The molecule of the title compound, C11H12ClF3N2·H2O, is a substituted hexahydropyrimidine. There are two crystallographically independent molecules (A and B and two water molecules in the asymmetric unit of the title compound. Intermolecular C—H...Cl (× 2, C—H...F, and C—H...N (× 2 hydrogen bonds generate S(5 ring motifs. The dihedral angle between the two benzene rings is 8.17 (11°. The F atoms in molecule B are disordered over four positions with refined site-occupancies of ca 0.35/0.19/0.29/0.17 for the four components. In the crystal structure, molecules are arranged into one-dimensional extended chains along the c axis and are further stacked along the a axis by directed four-membered O—H...O—H interactions, forming two-dimensional networks parallel to the ac plane. The short distances between the centroids of the benzene rings (3.8002–3.8327 Å indicate the existence of π–π interactions. In addition, the crystal structure is further stabilized by N—H...O, O—H...N (× 4, N—H...Cl and C—H...O (× 2 hydrogen-bonding interactions.

Crystal structure of diquabis (3-hydroxybenzoato-κO)bis(nicotinamide-κN)zinc(II)

International Nuclear Information System (INIS)

Sahin, O.; Buyukgungor, O.; Koese, D. A.; Necefoglu, H.

2010-01-01

The title compound, [Zn(C 7 H 5 O 3 ) 2 (C 6 H 6 N 2 O) 2 (H 2 O) 2 ], is a two-dimensional hydrogen-bonded supramolecular complex. The Zn I I ion resides on the centre of symmetry and is in an octahedral coordination environment comprising two pyridyl N atoms, two carboxylate O atoms and two O atoms from water molecules. Intermolecular N-H...O and O-H...O hydrogen bonds produce R 1 1 (6), R 2 2 (7), R 2 2 (8), R 2 2 (16), R 2 2 (20), R 2 2 (22) and R 3 3 (30) rings which lead to a one-dimensional polymeric chains. An extensive two-dimensional network of N-H...O, O-H...O, C-H...O hydrogen bonds, and C-H...π interactions are responsible for crystal stabilization.

Carbonyl(N-nitroso-N-oxido-1-naphtylamine-κ2O,O′(triphenylphosphine-κPrhodium(I acetone solvate

Directory of Open Access Journals (Sweden)

T. J. Muller

2009-12-01

Full Text Available The title compound, [Rh(C10H7N2O2(C18H15P(CO]·(CH32CO, is the second structural report of a metal complex formed with the O,O′-C10H7N2O2 (neocupferrate ligand. In the crystal structure, the metal centre is surrounded by one carbonyl ligand, one triphenylphosphine ligand and the bidentate neocupferrate ligand, forming a distorted square-planar RhCO2P coordination set which is best illustrated by the small O—Rh—O bite angle of 77.74 (10°. There are no classical hydrogen-bond interactions observed for this complex.

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.

N-(2,6-Dimethyl-3-oxo-1-thia-4-azaspiro[4.5]dec-4-yl-2-hydroxy-2,2-diphenylacetamide

Directory of Open Access Journals (Sweden)

Eser Ihan

2008-10-01

Full Text Available In the title compound, C24H28N2O3S, the pendant methyl C atom bonded to the cyclohexane ring is disordered over two sites in a 0.580 (11:0.420 (11 ratio. The cyclohexane ring adopts a distorted chair conformation while the thiazolidine ring has an envelope conformation. The two phenyl rings make a dihedral angle of 71.8 (2° with each other. The conformation is stabilized by an intramolecular N—H...O hydrogen bond. In the crystal structure, an intermolecular hydrogen bond O—H...O occurs.

Bis(5,5-diphenylhydantoinato-κN3(ethylenediaminezinc(II

Directory of Open Access Journals (Sweden)

Xilan Hu

2009-11-01

Full Text Available In the title compound, [Zn(C15H11N2O22(C2H8N2], the ZnII atom is coordinated in a distorted tetrahedral geometry. Intramolecular N—H...O, C—H...O and C—H...N hydrogen bonds occur. In the crystal, molecules are linked by intermolecular N—H...O hydrogen bonds, forming a three-dimensional network.

Anti-inflammatory drugs. X. Hydrated pyrrolidinium [2-[(2,6-dichlorophenyl)amino]phenyl]acetate(HP.D.H2O).

Science.gov (United States)

Castellari, C; Comelli, F; Ottani, S

2001-10-01

In the solid-state structure of the title compound, C(4)H(10)N(+).C(14)H(10)Cl(2)NO(2)(-).H(2)O, the asymmetric unit contains one cation, one anion and a water molecule. There is a network of hydrogen bonds which is similar to that found in the hydrated diethylammonium diclofenac salt. A comparison is made of the molecular conformation of the anions in the two related structures.

N-{2-[2-(5-Methyl-1H-pyrazol-3-ylacetamido]phenyl}benzamide monohydrate

Directory of Open Access Journals (Sweden)

Karim Chkirate

2017-02-01

Full Text Available The asymmetric unit of the title compound, C19H18N4O2·H2O, comprises the U-shaped pyrazole derivative and a solvent water molecule. The molecular conformation is partly determined by an intramolecular N—H...O hydrogen bond. The crystal packing is directed by an extensive network of O—H...O, N—H...O, N—H...N and C—H...O hydrogen bonds together with C—H...π(ring contacts that generate a three-dimensional network.

Crystal and Molecular Structure of Bis(2,2-diphenyl-N-(di-n-propylcarbamothioyl acetamidocopper(II Complex

Directory of Open Access Journals (Sweden)

Hakan Arslan

2011-01-01

Full Text Available Bis(2,2-diphenyl-N-(di-n-propylcarbamothioyl acetamidocopper(II complex has been synthesized and characterized by elemental analysis and FT-IR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the triclinic space group P-1, with a = 13.046(2 Å, b = 13.135(2 Å, c = 13.179(2 Å, α= 67.083(4°, β= 67.968(4°, γ = 84.756(4° and Dcalc =1.330 g/cm3 for Z = 2. The crystal structure confirms that the complex is a mononuclear copper(II complex and the 2,2-diphenyl-N-(di-n-propyl-carbamothioylacetamide ligand is a bidentate chelating ligand, coordinating to the copper atom through the thiocarbonyl and carbonyl groups. This coordination has a slightly distorted square-planar geometry (O1-Cu1-O2: 86.48(11°, O1-Cu1-S1: 93.85(9°, O2-Cu1-S2: 94.20(9° and S1-Cu1-S2: 91.21(4°. The title molecule shows a cis-arrangement and C–O, C–S and C–N bond lengths of the complex suggest considerable electronic delocalization in the chelate rings.

Tetraethylammonium (2,2′-bipyridinetetracyanidocobaltate(III sesquihydrate acetonitrile solvate

Directory of Open Access Journals (Sweden)

Ganna Lyubartseva

2010-04-01

Full Text Available The title complex, (C8H20N[Co(CN4(C10H8N2]·CH3CN·1.5H2O, consists of tetraethyl ammonium cations, mononuclear [CoIIIbpy(CN4]− anions and uncoordinated water and acetonitrile molecules. The CoIII atom is six-coordinated by two 2,2′-bipyridine (bpy N atoms and four cyanide C atoms in a distorted octahedral geometry. The acute bite angle of the chelating bpy [82.28 (8°] is the main factor accounting for this distortion. In addition, the tetraethylammonium cation is significantly disordered [occupancy ratio 0.611 (3:0.389 (3]. The presence of water molecules, one of which is disordered over two positions about an inversion center, results in the formation of a network of O—H...N hydrogen bonds involving the cyanide N atoms.

Crystal structures of the dioxane hemisolvates of N-(7-bromomethyl-1,8-naphthyridin-2-ylacetamide and bis[N-(7-dibromomethyl-1,8-naphthyridin-2-ylacetamide

Directory of Open Access Journals (Sweden)

Robert Rosin

2017-10-01

Full Text Available The syntheses and crystal structures of N-(7-bromomethyl-1,8-naphthyridin-2-ylacetamide dioxane hemisolvate, C11H10BrN3O·0.5C4H8O2, (I, and bis[N-(7-dibromomethyl-1,8-naphthyridin-2-ylacetamide] dioxane hemisolvate, 2C11H9Br2N3O·0.5C4H8O2, (II, are described. The molecules adopt a conformation with the N—H hydrogen pointing towards the lone electron pair of the adjacent naphthyridine N atom. The crystals of (I are stabilized by a three-dimensional supramolecular network comprising N—H...N, C—H...N and C—H...O hydrogen bonds, as well as C—Br...π halogen bonds. The crystals of compound (II are stabilized by a three-dimensional supramolecular network comprising N—H...N, C—H...N and C—H...O hydrogen bonds, as well as C—H...π contacts and C—Br...π halogen bonds. The structure of the substituent attached in the 7-position of the naphthyridine skeleton has a fundamental influence on the pattern of intermolecular noncovalent bonding. While the Br atom of (I participates in weak C—Br...Oguest and C—Br...π contacts, the Br atoms of compound (II are involved in host–host interactions via C—Br...O=C, C—Br...N and C—Br...π bonding.

Evidence of desulfurization in the oxidative cyclization of thiosemicarbazones. Conversion to 1,3,4-oxadiazole derivatives.

Science.gov (United States)

Gómez-Saiz, Patricia; García-Tojal, Javier; Maestro, Miguel A; Arnaiz, Francisco J; Rojo, Teófilo

2002-03-25

The addition of pyridine-2-carbaldehyde 4N-methylthiosemicarbazone (C8H10N4S) to an aqueous solution of copper(II) nitrate yields [[Cu(C8H9N4S)(NO3)]2] (1). This complex consists of centrosymmetric dinuclear entities containing square-pyramidal copper(II) ions bridged through the sulfur thioamide atoms. The oxidation of 1 with KBrO3 or KIO3 gives rise to a compound with formula [[Cu(C8H8N4O)(H2O)2(SO4)]2]*2H2O (2) (C8H8N4O = 2-methylamino-5-pyridin-2-yl-1,3,4-oxadiazole). The structure of 2 is made up of centrosymmetric dimers where the copper(II) ions exhibit a distorted octahedral coordination and are connected by the oxadiazole moiety. The metal ions in 2 can be removed by addition of K4[Fe(CN)6], and then the oxadiazole ligand can be isolated and recrystallized as (C8H8N4O)*3H2O (3).

(Salicylato[tris(1-methyl-1H-benzimidazol-2-ylmethylamine]copper(II perchlorate dimethylformamide disolvate

Directory of Open Access Journals (Sweden)

Huilu Wu

2008-01-01

Full Text Available In the title complex, [Cu(C7H5O3(C27H27N7]ClO4·2C3H7NO, the CuII ion is five-coordinated by four N atoms from the tris(1-methyl-1H-benzimidazol-2-ylmethylamine ligand and an O atom of the monodentate salicylate ligand. The N4O donor set defines a coordination geometry intermediate between square-pyramidal and trigonal–bipyramidal. The crystal structure is stabilized by O—H...O interactions. The atoms of the aromatic ring of the salicylate ligand are disordered over two sites of equal occupancy. In addition, one of the dimethylformamide solvent molecules is partially disordered over two positions, of approximately equal occupancy.