LAUSR

Abstract As a continuation of our studies on the coordination chemistry of 8-aminoquinoline (8-aq) and related nitrogen-containing heterocyclic ligands, we report the synthesis and crystal structure of a new complex of formula cis-[Co(8-aq)2(NCS)2] (1) by slow evaporation of an aqueous ethanolic solution containing a mixture of 8-aq, KSCN, and Co(NO3)2⋅6H2O. As expected, the 8-aq ligand chelates to the metal with the resulting coordination sphere being distorted octahedron. Examination of the packing of 1 in the crystal together with the results of high level DFT-D/B3LYP calculations indicate the packing is stabilized by non-classical intermolecular N–H⋯S, N–H⋯C, C–H⋯N, and C–H⋯S hydrogen bonds (HBs) together with π-stacking interactions. It should be noted that dispersion corrected density functional theory (DFT-D) calculations of the binding energy of non-covalent interactions prove that N–H⋯S HBs govern the formation of the crystalline 3D network.