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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...

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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/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).
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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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