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Crystal structure of aqua-bis-[4-(methyl-sulfan-yl)benzoato-?O](1,10-phenanthroline-?(2) N,N')copper(II) monohydrate.

ABSTRACT: In the title compound, [Cu(C8H7O2S)2(C12H8N2)(H2O)]·H2O, the central Cu(II) atom is five-coordinated in a slightly distorted square-pyramidal environment by two N atoms from a 1,10-phenanthroline ligand, one O atom from the carboxylate group of one 4-(methyl-sulfan-yl)benzoate anion and one water O atom in the equatorial plane while the apical position is occupied by the O atom of a carboxylate group of the second anion. In the crystal, a three-dimensional supra-molecular network is formed through weak inter-molecular C-H?O and C-H?S inter-actions and ?-stacking between the 1,10-phenanthroline ligand and the aromatic rings of symmetry-related 4-(methyl-sulfan-yl)benzoate ligands.

SUBMITTER: Zhu JL

PROVIDER: S-EPMC4571371 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature

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Crystal structure of aqua-bis-[4-(methyl-sulfan-yl)benzoato-κO](1,10-phenanthroline-κ(2) N,N')copper(II) monohydrate.

Zhu Jin-Li JL Li Jian-Hua JH Wang Miao M Jiang Guo-Min GM Jiang Guo-Qing GQ

Acta crystallographica. Section E, Crystallographic communications 20150729 Pt 8

In the title compound, [Cu(C8H7O2S)2(C12H8N2)(H2O)]·H2O, the central Cu(II) atom is five-coordinated in a slightly distorted square-pyramidal environment by two N atoms from a 1,10-phenanthroline ligand, one O atom from the carboxylate group of one 4-(methyl-sulfan-yl)benzoate anion and one water O atom in the equatorial plane while the apical position is occupied by the O atom of a carboxylate group of the second anion. In the crystal, a three-dimensional supra-molecular network is formed throu ...[more]

PMID: 26396770

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Project description:In the title compound, [Zn(C(7)H(4)BrO(2))(C(12)H(8)N(2))(2)(H(2)O)](C(7)H(4)BrO(2))·1.5H(2)O, the Zn(II) atom is coordinated by four N atoms from two chelating 1,10-phenanthroline (phen) ligands, one O atom from a 4-bromo-benzoate ligand and one water mol-ecule, completing a distorted ZnN(4)O(2) octa-hedral geometry. The two phen ligands exhibit nearly perfect coplanarity (r.m.s. deviations = 0.027 and 0.031 Å), making a dihedral angle of 85.7 (1)°. The mean inter-planar distances of 3.36 (2) and 3.41 (3) Å between adjacent phen ligands indicate π-π stacking inter-actions. The uncoordinated water mol-ecules are partly occupied. One carboxyl-ate O atom and two Br atoms are each disordered over two sites, with occupancy factors of 0.60 and 0.40. In the crystal structure, O-H⋯O and C-H⋯O hydrogen bonds and π-π stacking inter-actions link the complex cations, uncoordinated 4-bromo-benzoate anions and water mol-ecules into a three-dimensional supra-molecular network. An intra-molecular O-H⋯·O hydrogen bond is observed in the cation.

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