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 pi−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.

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