Crystal Structure of the Heteroligand Complex [(2-Br-5-MePy)2CoCl2] · (2-Br-5-MePy): Formation of Supramolecular Associates due to the Halogen Bond

Abstract

The reaction of CoCl2 with 2-bromo-5-methylpyridine (2-Br-5-MePy) in ethanol affords the het-eroligand complex [(2-Br-5-MePy)2CoCl2] · (2-Br-5-MePy) (I), the structure of which is determined by X-ray diffraction analysis (СIF file ССDС no. 1921405). Specific noncovalent interactions Cl···Br (halogen bond) are observed in the crystal structure and lead to the formation of unidimensional supramolecular polymers. The energies of these contacts are determined using quantum-chemical methods.