μ-Cyanido-1:2κ2N:C-tricyanido-2κ3C-(rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-1κ4N,N′,N′′,N′′′)dinickel(II)N,N-dimethylformamide monosolvate hemihydrate

Hai-Ming Jiang,Seik Weng Ng

doi:10.1107/s1600536810042625

Abstract

The two NiII atoms in the title complex, [Ni2(CN)4(C16H36N4)]·C3H7NO·0.5H2O, are bridged by a cyanide ion. The macrocycle folds around one NiII atom, which is five-coordinated in an NiN5 square-pyramidal geometry. The other NiII atom is surrounded by the cyanide ions in an NiN4 square-planar geometry. The dimethylformamide solvent molecule is disordered over two positions in a 0.62 (1):0.38 (1) ratio and the water molecule is disordered about a center of inversion. The dinuclear molecule and solvent molecules are linked by N—H⋯O, N–H⋯N and O—H⋯O hydrogen bonds, forming a three-dimensional network.

Highlights

The two NiII atoms in the title complex, [Ni2(CN)4(C16H36N4)]ÁC3H7NOÁ0.5H2O, are bridged by a cyanide ion
The macrocycle folds around one NiII atom, which is fivecoordinated in an NiN5 square-pyramidal geometry
The other NiII atom is surrounded by the cyanide ions in an NiN4 squareplanar geometry

Summary

Structure Reports Online

Key indicators: single-crystal X-ray study; T = 173 K; mean (C–C) = 0.005 A; disorder in solvent or counterion; R factor = 0.042; wR factor = 0.121; data-toparameter ratio = 15.7. The two NiII atoms in the title complex, [Ni2(CN)4(C16H36N4)]ÁC3H7NOÁ0.5H2O, are bridged by a cyanide ion. The macrocycle folds around one NiII atom, which is fivecoordinated in an NiN5 square-pyramidal geometry. The other NiII atom is surrounded by the cyanide ions in an NiN4 squareplanar geometry. The dimethylformamide solvent molecule is disordered over two positions in a 0.62 (1):0.38 (1) ratio and the water molecule is disordered about a center of inversion. The dinuclear molecule and solvent molecules are linked by N—HÁ Á ÁO, N–HÁ Á ÁN and O—HÁ Á ÁO hydrogen bonds, forming a three-dimensional network.

Bruker SMART APEX diffractometer

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