Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis-[(aceto-nitrile-κ N)chlorido-(ethyl 5-methyl-1 H-pyrazole-3-carboxyl-ate-κ2 N 2, O)copper(II)]

Abstract

The title compound, [Cu₂Cl₄(C₅H₁₀N₂O₂)₂(CH₃CN)₂] or [Cu₂(μ₂-Cl)₂(CH₃-Pz-COOCH₂CH₃)₂Cl₂(CH₃CN)₂], was synthesized using a one-pot reaction of copper powder, copper(II) chloride dihydrate and ethyl 5-methyl-1H-pyrazole-3-carboxyl-ate (CH₃-Pz-COOCH₂CH₃) in aceto-nitrile under ambient conditions. This complex consists of discrete binuclear mol-ecules with a {Cu₂(μ₂-Cl)₂} core, in which the Cu⋯Cu distance is 3.8002 (7) Å. The pyrazole-based ligands are bidentate coordinated, leading to the formation of two five-membered chelate rings. The coordination geometry of both copper atoms (ON₂Cl₃) can be described as distorted octa-hedral on account of the aceto-nitrile coordination. A Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H⋯H (40%), H⋯Cl/Cl⋯H (24.3%), H⋯O/O⋯H (11.8%), H⋯C/C⋯H (9.2%) and H⋯N/N⋯H (8.3%) inter-actions.

Keywords: Hirshfeld surface analysis; X-ray crystallography; copper; copper complexes; crystal structure; direct synthesis; one-pot reaction; oxidative dissolution; pyrazole.