Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of aqua-dichlorido-{ N-[(pyridin-2-yl)methyl-idene]aniline}copper(II) monohydrate

Acta Crystallogr E Crystallogr Commun. 2020 Jan 7;76(Pt 2):148-154. doi: 10.1107/S2056989019017213. eCollection 2020 Feb 1.

Abstract

The reaction of N-phenyl-1-(pyridin-2-yl)methanimine with copper chloride dihydrate produced the title neutral complex, [CuCl2(C12H10N2)(H2O)]·H2O. The CuII ion is five-coordinated in a distorted square-pyramidal geometry, in which the two N atoms of the bidentate Schiff base, as well as one chloro and a water mol-ecule, form the irregular base of the pyramidal structure. Meanwhile, the apical chloride ligand inter-acts through a strong hydrogen bond with a water mol-ecule of crystallization. In the crystal, mol-ecules are arranged in pairs, forming a stacking of symmetrical cyclic dimers that inter-act in turn through strong hydrogen bonds between the chloride ligands and both the coordinated and the crystallization water mol-ecules. The mol-ecular and electronic structures of the complex were also studied in detail using EPR (continuous and pulsed), FT-IR and Raman spectroscopy, as well as magnetization measurements. Likewise, Hirshfeld surface analysis was used to investigate the inter-molecular inter-actions in the crystal packing.

Keywords: copper(II); crystal structure; distorted square pyramid; five-coordinate complexes.

Grants and funding

This work was funded by the Dirección de Investigaciones de la UPTC grant SGI2343. Universidad Antonio Nariño grant 2016231. CONICET grant (PIP 11220130100651CO). and UNLP grant (Grant to Project 11/X857).