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fac-Triaqua(1,10-phenanthroline-κ(2) N,N′)(sulfato-κO)cobalt(II): crystal structure, Hirshfeld surface analysis and computational study
The Co(II) atom in the title complex, [Co(SO(4))(C(12)H(8)N(2))(H(2)O)(3)] (or C(12)H(14)CoN(2)O(7)S), is octahedrally coordinated within a cis-N(2)O(4) donor set defined by the chelating N-donors of the 1,10-phenanthroline ligand, sulfate-O and three aqua-O atoms, the latter occupying an octahedr...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7273987/ https://www.ncbi.nlm.nih.gov/pubmed/32523750 http://dx.doi.org/10.1107/S2056989020006271 |
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author | Setifi, Zouaoui Kwong, Huey Chong Tiekink, Edward R. T. Maris, Thierry Setifi, Fatima |
author_facet | Setifi, Zouaoui Kwong, Huey Chong Tiekink, Edward R. T. Maris, Thierry Setifi, Fatima |
author_sort | Setifi, Zouaoui |
collection | PubMed |
description | The Co(II) atom in the title complex, [Co(SO(4))(C(12)H(8)N(2))(H(2)O)(3)] (or C(12)H(14)CoN(2)O(7)S), is octahedrally coordinated within a cis-N(2)O(4) donor set defined by the chelating N-donors of the 1,10-phenanthroline ligand, sulfate-O and three aqua-O atoms, the latter occupying an octahedral face. In the crystal, supramolecular layers lying parallel to (110) are sustained by aqua-O—H⋯O(sulfate) hydrogen bonding. The layers stack along the c-axis direction with the closest directional interaction between them being a weak phenanthroline-C—H⋯O(sulfate) contact. There are four significant types of contact contributing to the calculated Hirshfeld surface: at 44.5%, the major contribution comes from O—H⋯O contacts followed by H⋯H (28.6%), H⋯C/C⋯H (19.5%) and C⋯C (5.7%) contacts. The dominance of the electrostatic potential force in the molecular packing is also evident in the calculated energy frameworks. The title complex is isostructural with its manganese, zinc and cadmium containing analogues and isomeric with its mer-triaqua analogue. |
format | Online Article Text |
id | pubmed-7273987 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-72739872020-06-09 fac-Triaqua(1,10-phenanthroline-κ(2) N,N′)(sulfato-κO)cobalt(II): crystal structure, Hirshfeld surface analysis and computational study Setifi, Zouaoui Kwong, Huey Chong Tiekink, Edward R. T. Maris, Thierry Setifi, Fatima Acta Crystallogr E Crystallogr Commun Research Communications The Co(II) atom in the title complex, [Co(SO(4))(C(12)H(8)N(2))(H(2)O)(3)] (or C(12)H(14)CoN(2)O(7)S), is octahedrally coordinated within a cis-N(2)O(4) donor set defined by the chelating N-donors of the 1,10-phenanthroline ligand, sulfate-O and three aqua-O atoms, the latter occupying an octahedral face. In the crystal, supramolecular layers lying parallel to (110) are sustained by aqua-O—H⋯O(sulfate) hydrogen bonding. The layers stack along the c-axis direction with the closest directional interaction between them being a weak phenanthroline-C—H⋯O(sulfate) contact. There are four significant types of contact contributing to the calculated Hirshfeld surface: at 44.5%, the major contribution comes from O—H⋯O contacts followed by H⋯H (28.6%), H⋯C/C⋯H (19.5%) and C⋯C (5.7%) contacts. The dominance of the electrostatic potential force in the molecular packing is also evident in the calculated energy frameworks. The title complex is isostructural with its manganese, zinc and cadmium containing analogues and isomeric with its mer-triaqua analogue. International Union of Crystallography 2020-05-15 /pmc/articles/PMC7273987/ /pubmed/32523750 http://dx.doi.org/10.1107/S2056989020006271 Text en © Setifi et al. 2020 http://creativecommons.org/licenses/by/4.0/ 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/4.0/ |
spellingShingle | Research Communications Setifi, Zouaoui Kwong, Huey Chong Tiekink, Edward R. T. Maris, Thierry Setifi, Fatima fac-Triaqua(1,10-phenanthroline-κ(2) N,N′)(sulfato-κO)cobalt(II): crystal structure, Hirshfeld surface analysis and computational study |
title |
fac-Triaqua(1,10-phenanthroline-κ(2)
N,N′)(sulfato-κO)cobalt(II): crystal structure, Hirshfeld surface analysis and computational study |
title_full |
fac-Triaqua(1,10-phenanthroline-κ(2)
N,N′)(sulfato-κO)cobalt(II): crystal structure, Hirshfeld surface analysis and computational study |
title_fullStr |
fac-Triaqua(1,10-phenanthroline-κ(2)
N,N′)(sulfato-κO)cobalt(II): crystal structure, Hirshfeld surface analysis and computational study |
title_full_unstemmed |
fac-Triaqua(1,10-phenanthroline-κ(2)
N,N′)(sulfato-κO)cobalt(II): crystal structure, Hirshfeld surface analysis and computational study |
title_short |
fac-Triaqua(1,10-phenanthroline-κ(2)
N,N′)(sulfato-κO)cobalt(II): crystal structure, Hirshfeld surface analysis and computational study |
title_sort | fac-triaqua(1,10-phenanthroline-κ(2)
n,n′)(sulfato-κo)cobalt(ii): crystal structure, hirshfeld surface analysis and computational study |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7273987/ https://www.ncbi.nlm.nih.gov/pubmed/32523750 http://dx.doi.org/10.1107/S2056989020006271 |
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