Combined powder diffraction and solid-state DFT study of [Cu (2,6-dimethoxynicotinate)2(μ-ronicol)2] n complex

Abstract

Abstract Crystal structure of the title compound was solved from the laboratory powder diffraction data in the P21/c space group. Because Rietveld refinement yielded inaccurate geometry of the structural moieties the structure was finally refined by means of geometry optimization using DFT/plane waves approach in the solid state. The asymmetric unit of [Cu{2,6-(MeO)2nic}2(μ-ron)2] n consists of the copper(II) atom located on an inversion centre, one 2,6-dimethoxynicotinate anion and one ronicol molecule which acts as a bridging ligand coordinated via oxygen atom of the hydroxymethyl group as well as the nitrogen atom of the pyridine ring – μ-ron = bridging 3-pyridylmethanol. Each copper (II) complex unit is connected to the other four units through the ronicol ligands forming 2D sheets running parallel to the bc plane. The structure is stabilized by a strong intramolecular hydrogen bond O—H…O and supported by weak C—H…O hydrogen bonds.