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

A metal-organic hybrid compound, Cu[(pyc)(2)(4,4 '-bipy)]center dot 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 I4(1)/acd with a=24.797(2) angstrom, b=24.797(2) angstrom, C=14.811(2)angstrom, beta=90 degrees, V=9106.7(18) angstrom(3), C-22 H18N4O5Cu, Mr=481.94, Dc=1.406 g cm(-3), mu(Mo-K alpha)=0.999 mm(-3), F(000)=3952, Z=16, the final R=0.0712 and wR=0.1886 for 21727 observed reflections (I > 2 sigma). Compound 1 exhibits a three-dimensional interpenetrating network induced by weak Cu center dot center dot center dot N noncovalent interaction, C-H center dot center dot center dot pi and pi-pi interactions. Based on crystal data, quantum chemistry calculation at the DFT/B3LPY level was used to reveal the electronic structure of 1.