Crystal and molecular structure of copper(II) (pyridine-2,6-dicarboxylato)( 2,6-dimethanolpyridine)

Copper(II)(pyridine-2,6-dicarboxylato) (2,6-dimethanolpyridine) has been prepared and studied by the single crystal X-ray diffraction methods at 293(2) K. The compound crystallises in an orthorhombic system, space group Pbcn with a = 8.196(2), b = 13.124(3), c = 25.612(5) Angstrom, and Z = 8 (R = 0.0374 for 3175 independent reflections with I>2 sigma(I)). Crystal structure analysis revealed that the copper(II) atom is surrounded by two non-equivalent terdentate ligands making up an 'all-trans' elongated octahedral arrangement. In consequence of Jahn-Teller distortion, considerable differences are found between the ligands for the pyridine-2,6-dicarbuxylate anion with the values Cu-N 1.892(3), Cu-O 2.033(2) and 2.064(2) Angstrom, while for the 2,6-dimethanolpyridine ligand the values are 1.943(3), 2.341(3) and 2.433(3) Angstrom. Then is a relationship between the Cu-L bond distances and the five-membered metallocyclic rings (O-Cu-N). The data are compared and discussed with those found in familiar Cut, compounds with the CuO4N2 chromophore. Based on the molecular structure, the electronic, IR and EPR spectra are discussed. (C) 2000 Elsevier Science S.A. All rights reserved.