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Crystal Research and Technology |
Cryst. Res. Technol. 40,
815 (2005) - Abstract -
Synthesis, spectroscopic studies and ab-initio structure determination from X-ray powder diffraction of bis-(N-3-acetophenylsalicylaldiminato)copper(II)
S. Banerjee, A. K. Mukherjee, I. Banerjee*, R. L. De*, M. A. Neumann**, and D. Louer***
Department of Physics, Jadavpur University, Calcutta, India
*Department of Chemistry, Jadavpur University, Calcutta, India
**Accelrys Ltd., 230/250 The Quorum, Barnwell Road, Cambridge CB5 8RE, England
***Laboratoire de Chimie du Solide et Inorganique Moleculaire (UMR CNRS 6511), Universite de Rennes I, Avenue du General Leclerc, 35042 Rennes Cedex, France
| Keywords | direct space structure solution, Rietveld refinement, Schiff-base copper(II) complex, synthesis, spectral studies, X-ray powder diffraction |
| PACS | 61.66.Fn |
| DOI | 10.1002/crat.200410437 |
The synthesis, spectroscopic studies and crystal structure determination from X-ray powder diffraction have been carried out for bis-(N-3-acetophenylsalicylaldiminato)copper(II). The structure is triclinic, space group P-1 with unit cell dimensions a=11.817(1)Å, b=12.087(1)Å, c=9.210(1)Å, α=102.62(1)°, β=111.16(1)°, γ=86.15(1)°, V=1197.0(2)Å3, Z=2. The structure has been solved by Monte Carlo simulated annealing approach and refined by GSAS package. The final Rp value was 8.68%. The coordination geometry around the copper atom in the complex is intermediate between square-planar and tetrahedral with two salicylaldimine ligands in trans arrangement. Intermolecular C-H....O hydrogen bonds between molecules related by translation generate infinite chains along [010] direction. The molecular chains are linked via additional C-H....O hydrogen bonds to form a three-dimensional supramolecular network.
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