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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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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. |
format | Online Article Text |
id | pubmed-5956347 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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