6533b832fe1ef96bd129a16a

RESEARCH PRODUCT

Crystal structure and spectroscopic studies of bis(N-2-pyridinylcarbonyl-2-pyridinecarboximidato)copper(II) monohydrate. Local bonding effects

subject

description

Abstract The crystal and molecular structure of bis(N-2- pyridinylcarbonyl-2-pyridinecarboximidato)copper(II) monohydrate, Cu(BPCA)2·H2O, has been determined from single crystal X-ray data. It crystallizes in the monoclinic space group P21/c with four formula units in a cell of dimensions: a = 8.917(1), b = 8.932(1), c = 28.794(17) A, β= 95.49(2)°.Least- squares refinement of 2754 reflections with I > 2.5σ(I) and 379 parameters gave a final R = 0.037 (Rw = 0.036). The structure consists of discrete neutral Cu(BPCA)2 entities linked two by two through water molecules hydrogen bonded to ligand carbonyl groups. The coordination geometry around copper ions can approximately be described as orthorhombically distorted octahedral. EPR and ligand field spectroscopic results have been analyzed in terms of a static Jahn-Teller distortion, and bonding parameters have been derived from EPR hyperfine and superhyperfine structures in the spectra of copper(II)-doped Zn(BPCA)2·H2O powder samples and frozen solution.