Crystal structure of tri-aqua-(4-cyano-benzoato-?(2) O,O')(nicotinamide-?N (1))zinc 4-cyano-benzoate.

ABSTRACT: The asymmetric unit of the title salt, [Zn(C8H4NO2)(C6H6N2O)(H2O)3](C8H4NO2), contains one complex cation and one 4-cyano-benzoate (CNB) counter-anion. The Zn(II) atom in the cation is coordinated by one 4-cyano-benzoate ligand, one nicotinamide (NA) ligand and three water mol-ecules, the CNB anion thereby coordinating in a bidentate O,O'-mode through the carboxyl-ate group. The latter, together with one water O atom and the N atom of the NA ligand, form a distorted square-planar arrangement, while the considerably distorted octa-hedral coordination sphere of the Zn(II) atom is completed by the two O atoms of additional water mol-ecules in the axial positions. The dihedral angles between the planar carboxyl-ate groups and the adjacent benzene rings in the two anions are 10.25?(10) and 5.89?(14)°. Inter-molecular O-H?O hydrogen bonds link two of the coordinating water mol-ecules to two free CNB anions. In the crystal, further hydrogen-bonding inter-actions are present, namely N-H?O, O-H?O and C-H?O hydrogen bonds that link the mol-ecular components, enclosing R 2 (2)(12), R 3 (3)(8) and R 3 (3)(9) ring motifs and forming layers parallel to (001). ?-? contacts between benzene rings [centroid-to-centroid distances = 3.791?(1) and 3.882?(1)?Å] may further stabilize the crystal structure.

SUBMITTER: Ask?n GS 

PROVIDER: S-EPMC4459300 | biostudies-other | 2015 Jun

REPOSITORIES: biostudies-other