title: Crystal structure of tri-aqua-(4-cyano-benzoato-κ(2) O,O')(nicotinamide-κN (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). π-π contacts between benzene rings [centroid-to-centroid distances = 3.791 (1) and 3.882 (1) Å] may further stabilize the crystal structure.
authors.affiliation: Department of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey.
authors.forename: Gülçin Şefiye
authors.initials: GŞ
authors.lastname: Aşkın
authors.affiliation: Department of Chemistry, Kafkas University, 36100 Kars, Turkey ; International Scientific Research Centre, Baku State University, 1148 Baku, Azerbaijan.
authors.forename: Hacali
authors.initials: H
authors.lastname: Necefoğlu
authors.affiliation: Department of Chemistry, Kafkas University, 36100 Kars, Turkey.
authors.forename: Gamze
authors.initials: G
authors.lastname: Yılmaz Nayir
authors.affiliation: Scientific and Technological Application and Research Center, Aksaray University, 68100, Aksaray, Turkey.
authors.forename: Raziye
authors.initials: R
authors.lastname: Çatak Çelik
authors.affiliation: Department of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey.
authors.forename: Tuncer
authors.initials: T
authors.lastname: Hökelek
keywords: benzoic acid nicotinamide; crystal structure; transition metal complexes; zinc