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Crystal structure of tri­aqua­(4-cyano­benzoato-κ(2) O,O′)(nicotinamide-κN (1))zinc 4-cyano­benzoate

The asymmetric unit of the title salt, [Zn(C(8)H(4)NO(2))(C(6)H(6)N(2)O)(H(2)O)(3)](C(8)H(4)NO(2)), contains one complex cation and one 4-cyano­benzoate (CNB) counter-anion. The Zn(II) atom in the cation is coordinated by one 4-cyano­benzoate ligand, one nicotinamide (NA) ligand and three water mol­...

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Autores principales: Aşkın, Gülçin Şefiye, Necefoğlu, Hacali, Yılmaz Nayir, Gamze, Çatak Çelik, Raziye, Hökelek, Tuncer
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4459300/
https://www.ncbi.nlm.nih.gov/pubmed/26090150
http://dx.doi.org/10.1107/S2056989015009743
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author Aşkın, Gülçin Şefiye
Necefoğlu, Hacali
Yılmaz Nayir, Gamze
Çatak Çelik, Raziye
Hökelek, Tuncer
author_facet Aşkın, Gülçin Şefiye
Necefoğlu, Hacali
Yılmaz Nayir, Gamze
Çatak Çelik, Raziye
Hökelek, Tuncer
author_sort Aşkın, Gülçin Şefiye
collection PubMed
description The asymmetric unit of the title salt, [Zn(C(8)H(4)NO(2))(C(6)H(6)N(2)O)(H(2)O)(3)](C(8)H(4)NO(2)), contains one complex cation and one 4-cyano­benzoate (CNB) counter-anion. The Zn(II) atom in the cation is coordinated by one 4-cyano­benzoate ligand, one nicotinamide (NA) ligand and three water mol­ecules, the CNB anion thereby coordinating in a bidentate O,O′-mode through the carboxyl­ate 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 octa­hedral coordination sphere of the Zn(II) atom is completed by the two O atoms of additional water mol­ecules in the axial positions. The dihedral angles between the planar carboxyl­ate groups and the adjacent benzene rings in the two anions are 10.25 (10) and 5.89 (14)°. Inter­molecular O—H⋯O hydrogen bonds link two of the coordinating water mol­ecules to two free CNB anions. In the crystal, further hydrogen-bonding inter­actions are present, namely N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds that link the mol­ecular 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.
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spelling pubmed-44593002015-06-18 Crystal structure of tri­aqua­(4-cyano­benzoato-κ(2) O,O′)(nicotinamide-κN (1))zinc 4-cyano­benzoate Aşkın, Gülçin Şefiye Necefoğlu, Hacali Yılmaz Nayir, Gamze Çatak Çelik, Raziye Hökelek, Tuncer Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title salt, [Zn(C(8)H(4)NO(2))(C(6)H(6)N(2)O)(H(2)O)(3)](C(8)H(4)NO(2)), contains one complex cation and one 4-cyano­benzoate (CNB) counter-anion. The Zn(II) atom in the cation is coordinated by one 4-cyano­benzoate ligand, one nicotinamide (NA) ligand and three water mol­ecules, the CNB anion thereby coordinating in a bidentate O,O′-mode through the carboxyl­ate 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 octa­hedral coordination sphere of the Zn(II) atom is completed by the two O atoms of additional water mol­ecules in the axial positions. The dihedral angles between the planar carboxyl­ate groups and the adjacent benzene rings in the two anions are 10.25 (10) and 5.89 (14)°. Inter­molecular O—H⋯O hydrogen bonds link two of the coordinating water mol­ecules to two free CNB anions. In the crystal, further hydrogen-bonding inter­actions are present, namely N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds that link the mol­ecular 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. International Union of Crystallography 2015-05-23 /pmc/articles/PMC4459300/ /pubmed/26090150 http://dx.doi.org/10.1107/S2056989015009743 Text en © Aşkın et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Aşkın, Gülçin Şefiye
Necefoğlu, Hacali
Yılmaz Nayir, Gamze
Çatak Çelik, Raziye
Hökelek, Tuncer
Crystal structure of tri­aqua­(4-cyano­benzoato-κ(2) O,O′)(nicotinamide-κN (1))zinc 4-cyano­benzoate
title Crystal structure of tri­aqua­(4-cyano­benzoato-κ(2) O,O′)(nicotinamide-κN (1))zinc 4-cyano­benzoate
title_full Crystal structure of tri­aqua­(4-cyano­benzoato-κ(2) O,O′)(nicotinamide-κN (1))zinc 4-cyano­benzoate
title_fullStr Crystal structure of tri­aqua­(4-cyano­benzoato-κ(2) O,O′)(nicotinamide-κN (1))zinc 4-cyano­benzoate
title_full_unstemmed Crystal structure of tri­aqua­(4-cyano­benzoato-κ(2) O,O′)(nicotinamide-κN (1))zinc 4-cyano­benzoate
title_short Crystal structure of tri­aqua­(4-cyano­benzoato-κ(2) O,O′)(nicotinamide-κN (1))zinc 4-cyano­benzoate
title_sort crystal structure of tri­aqua­(4-cyano­benzoato-κ(2) o,o′)(nicotinamide-κn (1))zinc 4-cyano­benzoate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4459300/
https://www.ncbi.nlm.nih.gov/pubmed/26090150
http://dx.doi.org/10.1107/S2056989015009743
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