Synthesis and crystal structure analysis of bis(benzothiazole-2-thiolato-κ<i>S</i>)(1,10-phenanthroline-κ² <i>N</i>,<i>N</i>′)zinc(II)

The coordination complex [Zn(C 7 H 4 NS 2 ) 2 (C 12 H 8 N 2 )] or [Zn(MBT) 2 (phen)], was synthesized using ethanol solutions of Zn(CH 3 COO) 2 ·2H 2 O, 1,10-phenanthroline (phen) and 2-mercaptobenzothiazole (MBTH-neutral). Single-crystal X-ray diffraction analysis revealed that the zinc atom resides on a crystallographic twofold axis within the asymmetric unit. In the complex, the zinc atom coordinates two 2-mercaptobenzothiazolate (MBT; anionic form of MBTH) ligands in a monodentate fashion through their sulfur atoms, while phenanthroline acts as a bidentate ligand, chelating the zinc center. Further structural analysis, including Hirshfeld surface and two-dimensional fingerprint plot studies, indicated the presence of multiple intermolecular interactions, particularly C—H...N and C—H...π interactions, contributing to the cohesion and packing of the crystal structure.

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