Quantitative insights into the crystal structure of a mixed-ligand Co(III) complex: Experimental and theoretical studies

A new octahedral Co(III) complex namely 5-ethyl-2-methylpyridinium trans-bis(iminodiacetato-k(3)O,N,O')cobaltate(III), (C8H12N1)[Co(C4H5NO4)(2)] (1) has been synthesized and structurally characterized by single crystal X-ray diffraction analysis. In the solid state, the structure is stabilized through various hydrogen bonds, C-H...pi and pi-pi stacking interactions that leads the molecules to generate diverse supramolecular architectures. The solid-state supramolecular structure of (1) has been corroborated with theoretical calculations. The intermolecular interactions are quantified via Hirshfeld surface analysis. The intricate combination of C-H...pi and pi-pi stacking interactions are fully analyzed by computational studies. The noncovalent interactions have been characterized by Bader's theory of atoms-in-molecules (AIM) and noncovalent interaction (NCI) plot index. (c) 2020 Published by Elsevier B.V.