A 3D interpenetrating supramolecular compound based on Cu ··· N weak coordination: synthesis, crystal structure and DFT investigation

Abstract

A metal-organic hybrid compound, Cu[(pyc)2(4,4′-bipy)] · H2O (pyc = pyridine-2-carboxylate, 4,4′-bipy = 4,4′-bipyridine), has been hydrothermally synthesized and characterized by X-ray determination, IR and elemental analysis. The compound crystallizes in tetragonal, space group I41/acd with a = 24.797(2) Å, b = 24.797(2) Å, c = 14.811(2) Å, β = 90°, V = 9106.7(18) Å3, C22 H18N4O5Cu, Mr = 481.94, Dc = 1.406 g cm−3, μ(Mo-Kα) = 0.999 mm−3, F(000) = 3952, Z = 16, the final R = 0.0712 and wR = 0.1886 for 21727 observed reflections (I > 2σ). Compound 1 exhibits a three-dimensional interpenetrating network induced by weak Cu ··· N noncovalent interaction, C–H ··· π and π–π interactions. Based on crystal data, quantum chemistry calculation at the DFT/B3LPY level was used to reveal the electronic structure of 1.