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Crystal structure of aqua-(1H-pyrazole-?N2)(pyridine-2,6-di-carboxyl-ato-?3O2,N,O6)copper(II) dihydrate.

ABSTRACT: In the title compound, [Cu(C7H3NO4)(C3H4N2)(H2O)]·2H2O, the CuII atom is coordinated by three O atoms and two N atoms, provided by a tridentate pyridine-2,6-di-carboxyl-ate (pdc), one pyrazole and one water ligand, forming a slightly distorted square-pyramidal geometry [range of O-Cu-O and O-Cu-N bond angles = 79.55?(8)-166.22?(10)°]. The water mol-ecule is positioned at the apical position. In the crystal, the complex mol-ecule and the two crystallographically independent non-coordinating water mol-ecules are linked into a supra-molecular layer structure parallel to the ab plane via O-H?O and N-H?O hydrogen bonds.

SUBMITTER: Kim D

PROVIDER: S-EPMC5730243 | biostudies-other | 2017 Dec

REPOSITORIES: biostudies-other

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Crystal structure of aqua-(1H-pyrazole-κN2)(pyridine-2,6-di-carboxyl-ato-κ3O2,N,O6)copper(II) dihydrate.

Kim Daeyoung D Kang Sung Kwon SK

Acta crystallographica. Section E, Crystallographic communications 20171117 Pt 12

In the title compound, [Cu(C7H3NO4)(C3H4N2)(H2O)]·2H2O, the CuII atom is coordinated by three O atoms and two N atoms, provided by a tridentate pyridine-2,6-di-carboxyl-ate (pdc), one pyrazole and one water ligand, forming a slightly distorted square-pyramidal geometry [range of O-Cu-O and O-Cu-N bond angles = 79.55 (8)-166.22 (10)°]. The water mol-ecule is positioned at the apical position. In the ...[more]

PMID: 29250406

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Crystal structure of a heterometallic coordination polymer: catena-poly[[[tetra-aqua-cobalt(II)]-μ-pyridine-2,6-di-carboxyl-ato-calcium(II)-μ-pyridine-2,6-di-carboxyl-ato] dihydrate].

Project description:In the crystal of the title polymeric complex, {[CoCa(C7H3NO4)2(H2O)4]·2H2O} n (1), the CoII ion is N,O,O'-chelated by two pyridine-2,6-di-carboxyl-ate anions in a distorted N2O4 octa-hedral geometry, and two carboxyl-ate O atoms of pyridine-2,6-di-carboxyl-ate anions bridge tetra-aqua-calcium(II) units to form polymeric chains propagating along the b-axis direction. In the crystal, O-H⋯O and C-H⋯O hydrogen bonds, and offset π-π stacking inter-actions [inter-centroid distances = 3.551 (1) and 3.746 (1) Å] involving inversion-related pyridine rings link the polymeric chains and lattice water mol-ecules to form a supra-molecular three-dimensional framework.

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Project description:There are two independent La(III) cations in the polymeric title compound, {[La(2)(C(7)H(3)NO(4))(3)(H(2)O)(4)]·2H(2)O}(n). One is nine-coordinated in an LaN(2)O(7) tricapped trigonal-prismatic geometry formed by three pyridine-2,6-dicarboxyl-ate anions and two water mol-ecules, while the other is ten-coordinated in an LaNO(9) bicapped square-anti-prismatic geometry formed by four pyridine-2,6-dicarboxyl-ate anions and two water mol-ecules. The two La(III) cations are separated by a non-bonding distance of 5.026 (3) Å. The pyridine-2,6-dicarboxyl-ate anions bridge the La(III) cations, forming a three-dimensional polymeric complex. The crystal structure contains extensive classical O-H⋯O hydrogen bonds and weak inter-molecular C-H⋯O hydrogen bonds. The crystal structure is further consolidated by π-π stacking between pyridine rings, the shortest centroid-centroid distance between parallel pyridine rings being 3.700 (5) Å.

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