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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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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. |
format | Online Article Text |
id | pubmed-4459300 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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