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

ABSTRACT: The crystal and mol-ecular structures of the title CuII complex, isolated as a dihydrate, [Cu(C21H14N3O3)2]·2H2O, reveals a highly distorted coordination geometry inter-mediate between square-planar and tetra-hedral defined by an N2O2 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 ?(imidazol-yl)-?(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??(phen-yl). The distorted coordination geometry for the CuII 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%).

SUBMITTER: Chettri S 

PROVIDER: S-EPMC6829712 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature