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catena-Poly[[tetrakis(3,5-dimethyl-1H-pyrazole-κN (2))copper(II)]-μ(2)-sulfato-κ(2) O:O′]: crystal structure and Hirshfeld surface analysis of a Cu(II) coordination polymer
The title coordination polymer, [Cu(SO(4))(C(5)H(8)N(2))(4)]( n ), was synthesized using a one-pot reaction of copper powder, anhydrous copper(II) sulfate and 3,5-dimethyl-1H-pyrazole (Hdmpz) in acetonitrile under ambient conditions. The asymmetric unit can be described as a chain consisting of fou...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8983981/ https://www.ncbi.nlm.nih.gov/pubmed/35492287 http://dx.doi.org/10.1107/S2056989022002894 |
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author | Vynohradov, Oleksandr S. Dovzhik, Artur Pavlenko, Vadim A. Naumova, Dina D. Golenya, Irina A. Shova, Sergiu |
author_facet | Vynohradov, Oleksandr S. Dovzhik, Artur Pavlenko, Vadim A. Naumova, Dina D. Golenya, Irina A. Shova, Sergiu |
author_sort | Vynohradov, Oleksandr S. |
collection | PubMed |
description | The title coordination polymer, [Cu(SO(4))(C(5)H(8)N(2))(4)]( n ), was synthesized using a one-pot reaction of copper powder, anhydrous copper(II) sulfate and 3,5-dimethyl-1H-pyrazole (Hdmpz) in acetonitrile under ambient conditions. The asymmetric unit can be described as a chain consisting of four [Cu(SO(4))(Hdmpz)(4)] formula units that are connected to each other by a μ(2)-sulfato-bridged ligand. The octahedral coordination geometry (O(2)N(4)) of all copper atoms is realized by coordination of four pyrazole ligands and two sulfate ligands. Four pyridine-like N atoms of the pyrazole ligands occupy the equatorial positions, while two oxygen atoms of two sulfate ligands are in axial positions. As a result of the sulfate ligand rotation, there is a pairwise alternation of terminal O atoms (which are not involved in coordination to the copper atom) of the SO(4) tetrahedra. The Cu⋯Cu distances within one asymmetric unit are in the range 7.0842 (12)–7.1554 (12) Å. The crystal structure is built up from polymeric chains packed in a parallel manner along the b-axis direction. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H⋯H (74.7%), H⋯O/O⋯H (14.8%) and H⋯C/C⋯H (8.2%) interactions. |
format | Online Article Text |
id | pubmed-8983981 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-89839812022-04-28 catena-Poly[[tetrakis(3,5-dimethyl-1H-pyrazole-κN (2))copper(II)]-μ(2)-sulfato-κ(2) O:O′]: crystal structure and Hirshfeld surface analysis of a Cu(II) coordination polymer Vynohradov, Oleksandr S. Dovzhik, Artur Pavlenko, Vadim A. Naumova, Dina D. Golenya, Irina A. Shova, Sergiu Acta Crystallogr E Crystallogr Commun Research Communications The title coordination polymer, [Cu(SO(4))(C(5)H(8)N(2))(4)]( n ), was synthesized using a one-pot reaction of copper powder, anhydrous copper(II) sulfate and 3,5-dimethyl-1H-pyrazole (Hdmpz) in acetonitrile under ambient conditions. The asymmetric unit can be described as a chain consisting of four [Cu(SO(4))(Hdmpz)(4)] formula units that are connected to each other by a μ(2)-sulfato-bridged ligand. The octahedral coordination geometry (O(2)N(4)) of all copper atoms is realized by coordination of four pyrazole ligands and two sulfate ligands. Four pyridine-like N atoms of the pyrazole ligands occupy the equatorial positions, while two oxygen atoms of two sulfate ligands are in axial positions. As a result of the sulfate ligand rotation, there is a pairwise alternation of terminal O atoms (which are not involved in coordination to the copper atom) of the SO(4) tetrahedra. The Cu⋯Cu distances within one asymmetric unit are in the range 7.0842 (12)–7.1554 (12) Å. The crystal structure is built up from polymeric chains packed in a parallel manner along the b-axis direction. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H⋯H (74.7%), H⋯O/O⋯H (14.8%) and H⋯C/C⋯H (8.2%) interactions. International Union of Crystallography 2022-03-24 /pmc/articles/PMC8983981/ /pubmed/35492287 http://dx.doi.org/10.1107/S2056989022002894 Text en © Vynohradov et al. 2022 https://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. |
spellingShingle | Research Communications Vynohradov, Oleksandr S. Dovzhik, Artur Pavlenko, Vadim A. Naumova, Dina D. Golenya, Irina A. Shova, Sergiu catena-Poly[[tetrakis(3,5-dimethyl-1H-pyrazole-κN (2))copper(II)]-μ(2)-sulfato-κ(2) O:O′]: crystal structure and Hirshfeld surface analysis of a Cu(II) coordination polymer |
title |
catena-Poly[[tetrakis(3,5-dimethyl-1H-pyrazole-κN
(2))copper(II)]-μ(2)-sulfato-κ(2)
O:O′]: crystal structure and Hirshfeld surface analysis of a Cu(II) coordination polymer |
title_full |
catena-Poly[[tetrakis(3,5-dimethyl-1H-pyrazole-κN
(2))copper(II)]-μ(2)-sulfato-κ(2)
O:O′]: crystal structure and Hirshfeld surface analysis of a Cu(II) coordination polymer |
title_fullStr |
catena-Poly[[tetrakis(3,5-dimethyl-1H-pyrazole-κN
(2))copper(II)]-μ(2)-sulfato-κ(2)
O:O′]: crystal structure and Hirshfeld surface analysis of a Cu(II) coordination polymer |
title_full_unstemmed |
catena-Poly[[tetrakis(3,5-dimethyl-1H-pyrazole-κN
(2))copper(II)]-μ(2)-sulfato-κ(2)
O:O′]: crystal structure and Hirshfeld surface analysis of a Cu(II) coordination polymer |
title_short |
catena-Poly[[tetrakis(3,5-dimethyl-1H-pyrazole-κN
(2))copper(II)]-μ(2)-sulfato-κ(2)
O:O′]: crystal structure and Hirshfeld surface analysis of a Cu(II) coordination polymer |
title_sort | catena-poly[[tetrakis(3,5-dimethyl-1h-pyrazole-κn
(2))copper(ii)]-μ(2)-sulfato-κ(2)
o:o′]: crystal structure and hirshfeld surface analysis of a cu(ii) coordination polymer |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8983981/ https://www.ncbi.nlm.nih.gov/pubmed/35492287 http://dx.doi.org/10.1107/S2056989022002894 |
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