[rac-1,8-Bis(2-carbamoyleth-yl)-5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne]copper(II) di-acetate tetra-hydrate: crystal structure and Hirshfeld surface analysis.

ABSTRACT: The title Cu^II macrocyclic complex salt tetra-hydrate, [Cu(C₂₂H₄₆N₆O₂)](C₂H₃O₂)₂·4H₂O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N₄O₂) tetra-gonally distorted coordination geometry; the N atoms are derived from the macrocycle and the O atoms from weakly associated [3.2048 (15) Å] acetate anions. Further stability to the three-ion aggregate is provided by intra-molecular amine-N-H⋯O(carboxyl-ate) hydrogen bonds. Hydrogen bonding is also prominent in the mol-ecular packing with amide-N-H⋯O(amide) inter-actions, leading to eight-membered {⋯HNCO}₂ synthons, amide-N-H⋯O(water), water-O-H⋯O(carboxyl-ate) and water-O-H⋯O(water) hydrogen bonds featuring within the three-dimensional architecture. The calculated Hirshfeld surfaces for the individual components of the asymmetric unit differentiate the water mol-ecules owing to their distinctive supra-molecular association. For each of the anion and cation, H⋯H contacts predominate (50.7 and 65.2%, respectively) followed by H⋯O/O⋯H contacts (44.5 and 29.9%, respectively).

SUBMITTER: Yasmin S 

PROVIDER: S-EPMC8647745 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature