Acta Crystallographica Section C

Structural Chemistry

Volume 70, Part 3 (March 2014)

metal-organic compounds

yf3054 scheme

Acta Cryst. (2014). C70, 306-311    [ doi:10.1107/S205322961400374X ]

The bimolecular structure of aqua­hexa-[mu]-chlorido-[mu]4-oxido-tris(tetra­hydro­furan-[kappa]O)tetra­copper(II)-hexa-[mu]-chlorido-[mu]4-oxido-tetra­kis(tetra­hydro­furan-[kappa]O)tetra­copper(II)-tetra­hydro­furan (2/1/4)

K. A. Wheeler, T. R. Helgren and T. W. Clayton Jr

Abstract: The title bimolecular structure, [Cu4Cl6O(C4H8O)3(H2O)]2[Cu4Cl6O(C4H8O)4]·4C4H8O, at 100 K has monoclinic (P21/c) symmetry. The structure contains nine symmetry-independent mol­ecules expressed in simplest mol­ecular form as 6[Cu4Cl6O(C4H8O)3(H2O)·2(C4H8O)]:3Cu4Cl6O(C4H8O)4. The com­pound exhibits a supercell (smaller than the unit cell based on weak reflections) structure due to pseudotranslational symmetry. The structure displays O-H...O hydrogen bonding between bound water ligands and tetra­hydro­furan (THF) solvent mol­ecules. The structure exhibits disorder for 12 of the THF mol­ecules, of which seven are ligated to Cu and five are hydrogen bonded to H2O ligands.

CCDC reference: 987717

Formula: [Cu4Cl6O(C4H8O)4][Cu4Cl6O(C4H8O)3(H2O)]2·4C4H8O

Keywords: crystal structure; supercell; pseudotranslation; bimolecular structure; copper cluster; hydrogen bonding.

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[ doi:10.1107/S205322961400374X/yf3054Isup3.pdf ]
Displacement ellipsoid plots for clusters A-I and a packing diagram


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