Crystal structure and Hirshfeld surface analysis of aquabis(nicotinamide-kappa N-1)bis(2,4,6-trimethyl-benzoato- kappa O-2,O ')cadmium(II)


HÖKELEK T. , Ozkaya S., Necefoglu H.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.74, ss.246-257, 2018 (ESCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 74
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1107/s2056989018001494
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Sayfa Sayıları: ss.246-257

Özet

The asymmetric unit of the title complex, [Cd(C10H11O2)(2)(C6H6N2O)(2)(H2O)], contains one half of the complex molecule, with the Cd-II cation and the coordinated water O atom residing on a twofold rotation axis. The Cd-II cation is coordinated in a bidentate manner to the carboxylate O atoms of the two symmetry-related 2,4,6-trimethylbenzoate (TMB) anions and to the water O atom at distances of 2.297 (2), 2.527 (2) and 2.306 (3) angstrom to form a distorted pentagonal arrangement, while the distorted pentagonal-bipyramidal coordination sphere is completed by the two pyridine N atoms of the two symmetry-related monodentate nicotinamide (NA) ligands at distances of 2.371 (3) angstrom in the axial positions. In the crystal, molecules are linked via intermolecular N-H center dot center dot center dot O, O-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds with R-2(2)(12), R-3(3)(8), R-3(3)(14), R-3(3)(16), R-3(3)(20), R-3(3)(22), R-4(4)(22), R-5(5)(16), R-6(6)(16) and R-6(6) (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 H center dot center dot center dot H (56.9%), H center dot center dot center dot C/C center dot center dot center dot H (21.3%) and H center dot center dot center dot O/O center dot center dot center dot H (19.0%) interactions.