Crystal structure and Hirshfeld surface analysis of aquabis(nicotinamide-kappa N)bis(4-sulfamoylbenzoato-kappa O-1)copper(II)


HÖKELEK T. , Yavuz V., Dal H., Necefoglu H.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.74, pp.45-55, 2018 (Journal Indexed in ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 74
  • Publication Date: 2018
  • Doi Number: 10.1107/s2056989017017765
  • Title of Journal : ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Page Numbers: pp.45-55

Abstract

In the crystal of the title complex, [Cu(C7H6NO4S)(2)(C6H6N2O)(2)(H2O)], the Cu-II cation and the O atom of the coordinated water molecule reside on a twofold rotation axis. The Cu-II ion is coordinated by two carboxylate O atoms of the two symmetry-related 4-sulfamoylbenzoate (SB) anions and by two N atoms of the two symmetry-related nicotinamide (NA) molecules at distances of 1.978 (2) and 2.025 (3) angstrom, respectively, forming a slightly distorted square-planar arrangement. The distorted square-pyramidal coordination environment is completed by the water O atom in the axial position at a distance of 2.147 (4) angstrom. In the crystal, the molecules are linked via O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds with R-2(2)(8) and R-2(2) (18) ring motifs, forming a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot O/O center dot center dot center dot H (42.2%), H center dot center dot center dot H (25.7%) and H center dot center dot center dot C/C center dot center dot center dot H (20.0%) interactions.