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ABSTRACT: In the title compound, [Zn(C10H5O4)2(H2O)2], the ZnII atom lies on a crystallographic inversion center and is six-coordinated by two O atoms from water molecules in the axial positions and four O atoms from two deprotonated coumarin-3-carboxylate ligands in the equatorial plane, forming a slightly distorted octahedral coordination geometry. O—H...O hydrogen-bonding interactions involving the water molecules form infinite chains parallel to [010].
Acta Crystallographica Section E. 01/2011;
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ABSTRACT: In the title mononuclear cadmium complex, [Cd(C10H5O4)2(H2O)2], the CdII atom, located on a crystallographic inversion center, exhibits a slightly distorted octahedral geometry and is six-coordinated by two O atoms from water molecules in the axial positions and four O atoms from two deprotonated coumarin-3-carboxylic acid ligands in the equatorial plane. Angles around the CdII atom vary between 81.00 (5) and 99.00 (0)°. The Cd—O bond lengths vary between 2.1961 (13) and 2.3360 (13) Å. O—H...O hydrogen bonds between the H atoms of coordinated water molecules and the O atoms of carboxylate groups link the complex molecules into layers parallel to the ab plane.
Acta Crystallographica Section E. 01/2011;
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ABSTRACT: The title tetranuclear complex, [Au4(C25H21P2)Cl3(C25H22P2)]·2C4H8O, features two non-equivalent Ph2PCPPh2 fragments, one of which represents the `complete' molecule (with two H atoms at the central C atom); each of the two P atoms of this molecule is coordinated by an Au atom [Au—P = 2.2256 (13) and 2.2710 (13) Å], and these two Au atoms form an Au—Au bond [3.2945 (3) Å], thus closing the five-membered Au2P2C ring. The first of these Au atoms has a terminal chlorido ligand [Au—Cl = 2.2806 (12) Å], whereas the second Au atom forms a covalent bond with the central C atom of the bis(diphenylphosphino)methyl group [Au—C = 2.114 (5) Å]; the latter group in turn coordinates with its P atoms the gold atoms of the Cl–Au–Au–Cl group [Au—P = 2.2356 (13) and 2.2338 (13), Au—Au = 3.3177 (3), Au—Cl = 2.3091 (12) and 2.2950 (13) Å], thus closing the second Au2P2C ring. The two such rings have different chemical functions, but both exhibit envelope conformations. However, the first (with different substituents at the Au atoms) is non-symmetrical with one of the P atoms in the flap position of the envelope; the other one has a conformation with mirror symmetry, and the gold-substituted C atom is displaced by 0.740 (5) Å from the almost exactly planar (r.m.s. deviation = 0.0038 Å) Au2P2 group.
Acta Crystallographica Section E. 01/2011;
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ABSTRACT: In the centrosymmetric dinuclear title complex, [Ag2(CF3SO3)2(C11H11N3S)2], the AgI atom is coordinated by two N atoms from two 4-methyl-2-(2-pyridylmethylsulfanyl)pyrimidine ligands and one O atom from a trifluoromethanesulfonate anion in a distorted T-type coordination geometry. The ligand adopts a bidentate bridging coordination mode through one pyridyl N atom and one pyrimidine N atom. In the crystal structure, π–π interactions are present between adjacent pyrimidine rings, with a centroid-to-centroid distance of 3.875 (7) Å.
Acta Crystallographica Section E. 01/2010;
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ABSTRACT: The title molecule, C21H17NO4, reveals axial symmetry, with the pyridine N atom located on a crystallographic twofold axis. The molecule is dish-shaped, with dihedral angles between the benzene and pyridine rings of 24.643 (1) and 24.797 (1)°, respectively. The –COO plane and the benzene ring are almost coplanar [dihedral angle = 5.286 (1)°].
Acta Crystallographica Section E. 01/2010;
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ABSTRACT: The molecule of the title binuclear copper(II) complex, [Cu2(CH3COO)4(C5H5NO)2], occupies a special position on a crystallographic inversion centre; the coordination environment of the CuII atom is slightly distorted square-pyramidal and is made up of four O atoms belonging to four acetate groups in the basal plane with the O atom of pyridine N-oxide ligand in the apical position. The Cu—Cu distance is 2.6376 (6) Å.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the title compound, 2C9H7N2O4+·SO42−·H2O, the sulfate S atom and the water O atom reside on a crystallographic twofold axis. In the crystal, the component species are linked by N—H...O, O—H...O and C—H...O hydrogen bonds, forming a three-dimensional network structure. An intramolecular O—H...O link is seen in the cation.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the title compound, C18H16N2O2S2, the benzene ring makes dihedral angles of 7.41 and 86.59° with the two outer pyridine N-oxygen rings. Two short intramolecular C—H...S contacts occur. The crystal packing is stabilized by C—H...O hydrogen bonds, C—H...π interactions and weak π–π staking interactions [centroid–centroid distance 3.7596 (7) Å].
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the title compound, catena-poly[cadmium(II)-bis(μ-5-amino-1,3,4-thiadiazole-2-thiolato)-κ2N3:S2;κ2S2:N3], [Cd(C2H2N3S2)2]n, the CdII ion is coordinated by two N atoms of the 1,3,4-thiadiazole rings from two ligands and two S atoms of sulfhydryl from two other ligands in a slightly distorted tetrahedral geometry. The ligands bridge CdII ions, forming one-dimensional chains along [001], which are connected by N—H...N and N—H...S hydrogen bonds into a three-dimensional network.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the title complex, [Cd(C6H4NO3)2(H2O)4], the CdII atom is situated on a crystallographic centre of inversion. The CdII atom shows a slightly distorted octahedral geometry and is coordinated by four O atoms from water molecules and two O atoms from deprotonated carboxyl groups of nicotinic acid N-oxide ligands. The mononuclear complex molecules are linked by O—H...O hydrogen bonds, forming a three-dimensional network structure.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: The title compound, [Ag(C3H3N2)]n, has an infinite helical chain structure in which each pyrazolate group bridges two AgI atoms related by a 21 axis with an intrachain Ag...Ag separation of 3.3718 (7) Å. Each AgI center is linearly coordinated by two N atoms [N—Ag—N angle = 169.98 (14)°]. The chains are held together by interchain Ag...Ag interactions [3.2547 (6) Å], forming a two-dimensional layer. The X-ray single-crystal diffraction result is consonant with that of the ab initio X-ray powder diffraction reported by Masciocchi, Moret, Cairati, Sironi, Ardizzoia & La Monica [J. Am. Chem. Soc. (1994). 116, 7668–7676], with only minor deviations of structural parameters.
Acta Crystallographica Section E. 01/2008;
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ABSTRACT: The title compound, [Cu(C9H4N2O4)(H2O)5]·5H2O, contains one crystallographically independent CuII atom and one 1H-benzimidazole-5,6-dicarboxylate (bdc) ligand, along with five coordinated and five uncoordinated water molecules. The CuII atom is six-coordinated by one N atom from the bdc ligand and five O atoms from water molecules, giving an octahedral coordination geometry. Hydrogen bonds link the mononuclear complex and uncoordinated water molecules into a three-dimensional network.
Acta Crystallographica Section E. 01/2008;
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ABSTRACT: In the title centrosymmetric binuclear complex, [Y2(C10H6NO2)6(H2O)4]·2H2O, each YIII atom is nine-coordinated by nine O atoms from five ligands and two water molecules in a slightly distorted monocapped square-antiprismatic coordination environment. The YIII atoms are separated by a distance of 4.0363 (9) Å. The ligands coordinate in three different modes: chelating, bridging and a mixed chelating bridging mode. In the crystal structure, the binuclear complexes are linked by O—H...O and O—H...N hydrogen bonds, forming a three-dimensional network.
Acta Crystallographica Section E. 01/2008;
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ABSTRACT: The title compound, [Cu(C9H4N2O4)(H2O)5]·5H2O, contains one crystallographically independent CuII atom and one 1H-benzimidazole-5,6-dicarboxylate (bdc) ligand, along with five coordinated and five uncoordinated water molecules. The CuII atom is six-coordinated by one N atom from the bdc ligand and five O atoms from water molecules, giving an octahedral coordination geometry. Hydrogen bonds link the mononuclear complex and uncoordinated water molecules into a three-dimensional network.
Acta Crystallographica Section E. 01/2008;
