A Cubic Heptanuclear Cobalt(II) Bis(Salamo)‐Type Cluster: Structural, Spectroscopic, and Computational Studies

ABSTRACT A cube‐like heptanuclear cobalt(II) cluster single crystals, namely, [Co 7 (L) 2 ( μ 3 ‐OCH 3 ) 2 ( μ 3 ‐OH) 4 ](ClO 4 ) 2 , was successfully grown up by reacting of a bis(salamo)‐type ligand H 3 L containing two N 2 O 2 coordination cavities with Co(NO 3 ) 2 ·6H 2 O using natural volatilization method. Single‐crystal analysis displayed that the cobalt(II) cluster is a heptanuclear cobalt(II) cluster. In this paper, the UV–Vis absorption and fluorescence spectra of H 3 L and its cobalt(II) cluster have been investigated. Through Hirshfeld surface analyses, the intermolecular interactions on the molecular surfaces are visually presented, and the contributions of each interaction to the intermolecular surface interactions are quantified by two‐dimensional fingerprints. DFT calculation and MEP analyses have been used to investigate the electronic structures and coordination sites of the cobalt(II) cluster.