Synthesis, spectroscopic studies and ab-initio structure determination from X-ray powder diffraction of bis-(N-3-acetophenylsalicylaidiminato)copper(II)

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 (l) over bar with unit cell dimensions a=11.817(1)angstrom, b=12.087(1)angstrom, c=9.210(1)A, alpha=102.62(1)degrees, beta=111.16(1)degrees, gamma=86.15(1)degrees, V=1197.0(2)angstrom(3), 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-(HO)-O-.... hydrogen bonds between molecules related by translation generate infinite chains along [010] direction. The molecular chains are linked via additional C-(HO)-O-.... hydrogen bonds to form a three-dimensional supramolecular network. (c) 2005 WILEY-VCH Vertag GmbH & Co. KGaA, Weinheim.