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Crystal structure and Hirshfeld surface analysis of diaquabis(N,N-diethylnicotinamide-κN (1))bis(2,4,6-trimethylbenzoato-κO)manganese(II)
In the title centrosymmetric complex, [Mn(C(10)H(11)O(2))(2)(C(10)H(14)N(2)O)(2)(H(2)O)(2)], the Mn(II) cation is located on an inversion centre. The four O atoms form a slightly distorted square-planar arrangement around the Mn(II) cation, and the distorted octahedral coordination is completed by...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2018
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5946959/ https://www.ncbi.nlm.nih.gov/pubmed/29765737 http://dx.doi.org/10.1107/S2056989018003377 |
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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 | In the title centrosymmetric complex, [Mn(C(10)H(11)O(2))(2)(C(10)H(14)N(2)O)(2)(H(2)O)(2)], the Mn(II) cation is located on an inversion centre. The four O atoms form a slightly distorted square-planar arrangement around the Mn(II) cation, and the distorted octahedral coordination is completed by two pyridine N atoms at distances of 2.3289 (15) Å. The dihedral angle between the planar carboxylate group and the adjacent benzene ring is 87.73 (16)°, while the benzene and pyridine rings are oriented at a dihedral angle of 43.03 (8)°. In the crystal, the water molecules are involved in both intramolecular (to the non-coordinating carboxylate O atom) and intermolecular (to the amide carbonyl O atom) O—H⋯O hydrogen bonds. The latter lead to the formation of layers parallel to (100). These layers are further linked via weak C—H⋯O hydrogen bonds, resulting in a three-dimensional supramolecular network. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (70.0%), H⋯O/O⋯H (15.5%) and H⋯C/C⋯H (14.0%) interactions. One of the ethyl groups of the diethylnicotinamide ligand is disordered over two sets of sites, with an occupancy ratio of 0.282 (10):0.718 (10). |
format | Online Article Text |
id | pubmed-5946959 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-59469592018-05-15 Crystal structure and Hirshfeld surface analysis of diaquabis(N,N-diethylnicotinamide-κN (1))bis(2,4,6-trimethylbenzoato-κO)manganese(II) Hökelek, Tuncer Özkaya, Safiye Necefoğlu, Hacali Acta Crystallogr E Crystallogr Commun Research Communications In the title centrosymmetric complex, [Mn(C(10)H(11)O(2))(2)(C(10)H(14)N(2)O)(2)(H(2)O)(2)], the Mn(II) cation is located on an inversion centre. The four O atoms form a slightly distorted square-planar arrangement around the Mn(II) cation, and the distorted octahedral coordination is completed by two pyridine N atoms at distances of 2.3289 (15) Å. The dihedral angle between the planar carboxylate group and the adjacent benzene ring is 87.73 (16)°, while the benzene and pyridine rings are oriented at a dihedral angle of 43.03 (8)°. In the crystal, the water molecules are involved in both intramolecular (to the non-coordinating carboxylate O atom) and intermolecular (to the amide carbonyl O atom) O—H⋯O hydrogen bonds. The latter lead to the formation of layers parallel to (100). These layers are further linked via weak C—H⋯O hydrogen bonds, resulting in a three-dimensional supramolecular network. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (70.0%), H⋯O/O⋯H (15.5%) and H⋯C/C⋯H (14.0%) interactions. One of the ethyl groups of the diethylnicotinamide ligand is disordered over two sets of sites, with an occupancy ratio of 0.282 (10):0.718 (10). International Union of Crystallography 2018-03-02 /pmc/articles/PMC5946959/ /pubmed/29765737 http://dx.doi.org/10.1107/S2056989018003377 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 diaquabis(N,N-diethylnicotinamide-κN (1))bis(2,4,6-trimethylbenzoato-κO)manganese(II) |
title | Crystal structure and Hirshfeld surface analysis of diaquabis(N,N-diethylnicotinamide-κN
(1))bis(2,4,6-trimethylbenzoato-κO)manganese(II) |
title_full | Crystal structure and Hirshfeld surface analysis of diaquabis(N,N-diethylnicotinamide-κN
(1))bis(2,4,6-trimethylbenzoato-κO)manganese(II) |
title_fullStr | Crystal structure and Hirshfeld surface analysis of diaquabis(N,N-diethylnicotinamide-κN
(1))bis(2,4,6-trimethylbenzoato-κO)manganese(II) |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of diaquabis(N,N-diethylnicotinamide-κN
(1))bis(2,4,6-trimethylbenzoato-κO)manganese(II) |
title_short | Crystal structure and Hirshfeld surface analysis of diaquabis(N,N-diethylnicotinamide-κN
(1))bis(2,4,6-trimethylbenzoato-κO)manganese(II) |
title_sort | crystal structure and hirshfeld surface analysis of diaquabis(n,n-diethylnicotinamide-κn
(1))bis(2,4,6-trimethylbenzoato-κo)manganese(ii) |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5946959/ https://www.ncbi.nlm.nih.gov/pubmed/29765737 http://dx.doi.org/10.1107/S2056989018003377 |
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