Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-?N1)bis-(2,4,6-tri-methyl-benzoato-?2O,O')cadmium(II).

ABSTRACT: The asymmetric unit of the title complex, [Cd(C10H11O2)2(C6H6N2O)2(H2O)], contains one half of the complex mol-ecule, with the CdII cation and the coordinated water O atom residing on a twofold rotation axis. The CdII cation is coordinated in a bidentate manner to the carboxyl-ate O atoms of the two symmetry-related 2,4,6-tri-methyl-benzoate (TMB) anions and to the water O atom at distances of 2.297?(2), 2.527?(2) and 2.306?(3)?Å to form a distorted penta-gonal arrangement, while the distorted penta-gonal-bipyramidal coordin-ation sphere is completed by the two pyridine N atoms of the two symmetry-related monodentate nicotinamide (NA) ligands at distances of 2.371?(3)?Å in the axial positions. In the crystal, mol-ecules are linked via inter-molecular N-H?O, O-H?O and C-H?O hydrogen bonds with R22(12), R33(8), R33(14), R33(16), R33(20), R33(22), R44(22), R55(16), R66(16) and R66(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?H (56.9%), H?C/C?H (21.3%) and H?O/O?H (19.0%) inter-actions.

SUBMITTER: Hokelek T 

PROVIDER: S-EPMC5956347 | biostudies-other | 2018 Feb

REPOSITORIES: biostudies-other