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Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN (1))bis­(2,4,6-tri­methyl­benzoato-κ(2) O,O′)cadmium(II)

The asymmetric unit of the title complex, [Cd(C(10)H(11)O(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)], contains one half of the complex mol­ecule, with the Cd(II) cation and the coordinated water O atom residing on a twofold rotation axis. The Cd(II) cation is coordinated in a bidentate manner to the carboxyl­...

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Autores principales: Hökelek, Tuncer, Özkaya, Safiye, Necefoğlu, Hacali
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5956347/
https://www.ncbi.nlm.nih.gov/pubmed/29850064
http://dx.doi.org/10.1107/S2056989018001494
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author Hökelek, Tuncer
Özkaya, Safiye
Necefoğlu, Hacali
author_facet Hökelek, Tuncer
Özkaya, Safiye
Necefoğlu, Hacali
author_sort Hökelek, Tuncer
collection PubMed
description The asymmetric unit of the title complex, [Cd(C(10)H(11)O(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)], contains one half of the complex mol­ecule, with the Cd(II) cation and the coordinated water O atom residing on a twofold rotation axis. The Cd(II) cation is coordinated in a bidentate manner to the carboxyl­ate O atoms of the two symmetry-related 2,4,6-tri­methyl­benzoate (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 penta­gonal arrangement, while the distorted penta­gonal–bipyramidal coordin­ation 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, mol­ecules are linked via inter­molecular N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds with R (2) (2)(12), R (3) (3)(8), R (3) (3)(14), R (3) (3)(16), R (3) (3)(20), R (3) (3)(22), R (4) (4)(22), R (5) (5)(16), R (6) (6)(16) and R (6) (6)(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%) inter­actions.
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spelling pubmed-59563472018-05-30 Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN (1))bis­(2,4,6-tri­methyl­benzoato-κ(2) O,O′)cadmium(II) Hökelek, Tuncer Özkaya, Safiye Necefoğlu, Hacali Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title complex, [Cd(C(10)H(11)O(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)], contains one half of the complex mol­ecule, with the Cd(II) cation and the coordinated water O atom residing on a twofold rotation axis. The Cd(II) cation is coordinated in a bidentate manner to the carboxyl­ate O atoms of the two symmetry-related 2,4,6-tri­methyl­benzoate (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 penta­gonal arrangement, while the distorted penta­gonal–bipyramidal coordin­ation 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, mol­ecules are linked via inter­molecular N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds with R (2) (2)(12), R (3) (3)(8), R (3) (3)(14), R (3) (3)(16), R (3) (3)(20), R (3) (3)(22), R (4) (4)(22), R (5) (5)(16), R (6) (6)(16) and R (6) (6)(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%) inter­actions. International Union of Crystallography 2018-01-31 /pmc/articles/PMC5956347/ /pubmed/29850064 http://dx.doi.org/10.1107/S2056989018001494 Text en © Hökelek et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Hökelek, Tuncer
Özkaya, Safiye
Necefoğlu, Hacali
Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN (1))bis­(2,4,6-tri­methyl­benzoato-κ(2) O,O′)cadmium(II)
title Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN (1))bis­(2,4,6-tri­methyl­benzoato-κ(2) O,O′)cadmium(II)
title_full Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN (1))bis­(2,4,6-tri­methyl­benzoato-κ(2) O,O′)cadmium(II)
title_fullStr Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN (1))bis­(2,4,6-tri­methyl­benzoato-κ(2) O,O′)cadmium(II)
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN (1))bis­(2,4,6-tri­methyl­benzoato-κ(2) O,O′)cadmium(II)
title_short Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN (1))bis­(2,4,6-tri­methyl­benzoato-κ(2) O,O′)cadmium(II)
title_sort crystal structure and hirshfeld surface analysis of aqua­bis­(nicotinamide-κn (1))bis­(2,4,6-tri­methyl­benzoato-κ(2) o,o′)cadmium(ii)
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5956347/
https://www.ncbi.nlm.nih.gov/pubmed/29850064
http://dx.doi.org/10.1107/S2056989018001494
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