Crystal structure and Hirshfeld surface analysis of dichloridotetrakis(4-methyl-1H-pyrazole-κN ²)nickel(II) acetonitrile disolvate

Abstract

The title compound, [NiCl2(C4H6N2)4]·2CH3CN, is a mononuclear octahedral NiII pyrazole-based complex. Two acetonitrile molecules are linked to the NiII complex by N—H...N hydrogen bonds. The NiII atom is octahedrally coordinated by four N atoms of four 4-methyl-1H-pyrazole ligands, forming the equatorial plane. The axial positions are occupied by two Cl atoms. [NiCl2(C4H6N2)4]·2CH3CN was synthesized by the reaction of 4-methyl-1H-pyrazole with nickel(II) chloride hexahydrate in acetonitrile solution under ambient conditions and characterized by single-crystal X-ray diffraction analysis. A Hirshfeld surface analysis was performed, which suggests that the most important contributions to the surface contacts are from H...H (62.1%), H...N/N...H (13.7%), H...C/C...H (13.4%) and H...Cl/Cl...H (10.1%) interactions.