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Diaqua-bis-[5-(2-pyridyl-meth-yl)tetra-zol-ato-?N,N]zinc(II).

ABSTRACT: In the title mononuclear complex, [Zn(C(7)H(6)N(5))(2)(H(2)O)(2)], the Zn(II) atom, located on an inversion centre, is in a distorted octa-hedral coordination geometry formed by four N atoms from two chelating 5-(2-pyridyl-meth-yl)tetra-zolate ligands and two O donors from two water mol-ecules. Inter-molecular O-H?N hydrogen bonds between the coordinated water mol-ecule and the tetra-zolyl group of the 5-(2-pyridyl-meth-yl)tetra-zolate ligand lead to the formation of a three-dimensional network.

SUBMITTER: Liu Y

PROVIDER: S-EPMC3120314 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature

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Diaqua-bis-[5-(2-pyridyl-meth-yl)tetra-zol-ato-κN,N]zinc(II).

Liu Yang Y Li Ya-Ling YL Wang Xiu-Guang XG Yang En-Cui EC

Acta crystallographica. Section E, Structure reports online 20110528 Pt 6

In the title mononuclear complex, [Zn(C(7)H(6)N(5))(2)(H(2)O)(2)], the Zn(II) atom, located on an inversion centre, is in a distorted octa-hedral coordination geometry formed by four N atoms from two chelating 5-(2-pyridyl-meth-yl)tetra-zolate ligands and two O donors from two water mol-ecules. Inter-molecular O-H⋯N hydrogen bonds between the coordinated water mol-ecule and the tetra-zolyl group of the 5-(2-pyridyl-meth-yl)tetra-zolate ligand lead to the formation of a three-dimensional network. ...[more]

PMID: 21754679

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Project description:In the title compound, [Zn(C(8)H(6)N(5)O(4))(2)(H(2)O)(2)], the six-coordinate Zn(II) ion, which is located on an inversion center, has a distorted octa-hedral configuration. Each 5-carb-oxy-2-[(1H-1,2,4-triazol-1-yl)meth-yl]-1H-imidazole-4-carboxyl-ate ligand chelates to the Zn(II) ion through a triazole N atom and a carboxyl-ate O atom in the equatorial plane. The coordination sphere is completed by two water mol-ecules in axial positions. There is an intra-molecular O-H?O hydrogen bond in the ligand. In the crystal, mol-ecules are linked via inter-molecular O-H?O, O-H?N and N-H?N hydrogen bonds, forming a three-dimensional structure.

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Crystal structures of the three closely related compounds: bis-[(1<i>H</i>-tetra-zol-5-yl)meth-yl]nitramide, tri-amino-guanidinium 5-({[(1<i>H</i>-tetra-zol-5-yl)meth-yl](nitro)-amino}-meth-yl)tetra-zol-1-ide, and di-ammonium bis-[(tetra-zol-1-id-5-yl)meth-yl]nitramide monohydrate.

Project description:In the mol-ecule of neutral bis-[(1H-tetra-zol-5-yl)meth-yl]nitramide, (I), C4H6N10O2, there are two intra-molecular N-H⋯O hydrogen bonds. In the crystal, N-H⋯N hydrogen bonds link mol-ecules, forming a two-dimensional network parallel to (-201) and weak C-H⋯O, C-H⋯N hydrogen bonds, and inter-molecular π-π stacking completes the three-dimensional network. The anion in the molecular salt, tri-amino-guanidinium 5-({[(1H-tetra-zol-5-yl)meth-yl](nitro)-amino}-meth-yl)tetra-zol-1-ide, (II), CH9N6+·C4H5N10O2-, displays intra-molecular π-π stacking and in the crystal, N-H⋯N and N-H⋯O hydrogen bonds link the components of the structure, forming a three-dimensional network. In the crystal of di-ammonium bis-[(tetra-zol-1-id-5-yl)meth-yl]nitramide monohydrate, (III), 2NH4+·C4H4N10O22-·H2O, O-H⋯N, N-H⋯N, and N-H⋯O hydrogen bonds link the components of the structure into a three-dimensional network. In addition, there is inter-molecular π-π stacking. In all three structures, the central N atom of the nitramide is mainly sp2-hybridized. Bond lengths indicate delocalization of charges on the tetra-zole rings for all three compounds. Compound (II) was found to be a non-merohedral twin and was solved and refined in the major component.

| S-EPMC5499290 | biostudies-literature

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