Bis[2-(4,5-diphenyl-1 H -imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis

• Published in: Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2019-11, Vol.75 (Pt 11), p.1664-1671
• Main Authors: Chettri, Sailesh, Brahman, Dhiraj, Sinha, Biswajit, Jotani, Mukesh M, Tiekink, Edward R T
• Format: Article
• Language: English
• Subjects: computational chemistry; coordination complex; copper(ii); crystal structure; hirshfeld surface analysis; Research Communications
• ISSN: 2056-9890; 2056-9890
• DOI: 10.1107/S2056989019013720

The crystal and mol-ecular structures of the title Cu complex, isolated as a dihydrate, [Cu(C H N O ) ]·2H O, reveals a highly distorted coordination geometry inter-mediate between square-planar and tetra-hedral defined by an N O donor set derived from two mono-anionic bidentate ligands. Furthermore, each six-membered chelate ring adopts an envelope conformation with the Cu atom being the flap. In the crystal, imidazolyl-amine-N-H⋯O(water), water-O-H⋯O(coordinated, nitro and water), phenyl-C-H⋯O(nitro) and π(imidazol-yl)-π(nitro-benzene) [inter-centroid distances = 3.7452 (14) and 3.6647 (13) Å] contacts link the components into a supra-molecular layer lying parallel to (101). The connections between layers forming a three-dimensional architecture are of the types nitro-benzene-C-H⋯O(nitro) and phenyl-C-H⋯π(phen-yl). The distorted coordination geometry for the Cu atom is highlighted in an analysis of the Hirshfeld surface calculated for the metal centre alone. The significance of the inter-molecular contacts is also revealed in a study of the calculated Hirshfeld surfaces; the dominant contacts in the crystal are H⋯H (41.0%), O⋯H/H⋯O (27.1%) and C⋯H/H⋯C (19.6%).