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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...

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Autores principales: Setifi, Zouaoui, Kwong, Huey Chong, Tiekink, Edward R. T., Maris, Thierry, Setifi, Fatima
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
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.
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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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