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Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ(2) N (2),O)copper(II)]
The title compound, [Cu(2)Cl(4)(C(5)H(10)N(2)O(2))(2)(CH(3)CN)(2)] or [Cu(2)(μ(2)-Cl)(2)(CH(3)—Pz-COOCH(2)CH(3))(2)Cl(2)(CH(3)CN)(2)], was synthesized using a one-pot reaction of copper powder, copper(II) chloride dihydrate and ethyl 5-methyl-1H-pyrazole-3-carboxylate (CH(3)—Pz-COOCH(2)CH(3)) in ac...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8587973/ https://www.ncbi.nlm.nih.gov/pubmed/34868654 http://dx.doi.org/10.1107/S2056989021010653 |
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author | Vynohradov, Oleksandr S. Pavlenko, Vadim A. Kucheriv, Olesia I. Golenya, Irina A. Petlovanyi, Denys Shova, Sergiu |
author_facet | Vynohradov, Oleksandr S. Pavlenko, Vadim A. Kucheriv, Olesia I. Golenya, Irina A. Petlovanyi, Denys Shova, Sergiu |
author_sort | Vynohradov, Oleksandr S. |
collection | PubMed |
description | The title compound, [Cu(2)Cl(4)(C(5)H(10)N(2)O(2))(2)(CH(3)CN)(2)] or [Cu(2)(μ(2)-Cl)(2)(CH(3)—Pz-COOCH(2)CH(3))(2)Cl(2)(CH(3)CN)(2)], was synthesized using a one-pot reaction of copper powder, copper(II) chloride dihydrate and ethyl 5-methyl-1H-pyrazole-3-carboxylate (CH(3)—Pz-COOCH(2)CH(3)) in acetonitrile under ambient conditions. This complex consists of discrete binuclear molecules with a {Cu(2)(μ(2)-Cl)(2)} core, in which the Cu⋯Cu distance is 3.8002 (7) Å. The pyrazole-based ligands are bidentate coordinated, leading to the formation of two five-membered chelate rings. The coordination geometry of both copper atoms (ON(2)Cl(3)) can be described as distorted octahedral on account of the acetonitrile coordination. A Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H⋯H (40%), H⋯Cl/Cl⋯H (24.3%), H⋯O/O⋯H (11.8%), H⋯C/C⋯H (9.2%) and H⋯N/N⋯H (8.3%) interactions. |
format | Online Article Text |
id | pubmed-8587973 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-85879732021-12-02 Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ(2) N (2),O)copper(II)] Vynohradov, Oleksandr S. Pavlenko, Vadim A. Kucheriv, Olesia I. Golenya, Irina A. Petlovanyi, Denys Shova, Sergiu Acta Crystallogr E Crystallogr Commun Research Communications The title compound, [Cu(2)Cl(4)(C(5)H(10)N(2)O(2))(2)(CH(3)CN)(2)] or [Cu(2)(μ(2)-Cl)(2)(CH(3)—Pz-COOCH(2)CH(3))(2)Cl(2)(CH(3)CN)(2)], was synthesized using a one-pot reaction of copper powder, copper(II) chloride dihydrate and ethyl 5-methyl-1H-pyrazole-3-carboxylate (CH(3)—Pz-COOCH(2)CH(3)) in acetonitrile under ambient conditions. This complex consists of discrete binuclear molecules with a {Cu(2)(μ(2)-Cl)(2)} core, in which the Cu⋯Cu distance is 3.8002 (7) Å. The pyrazole-based ligands are bidentate coordinated, leading to the formation of two five-membered chelate rings. The coordination geometry of both copper atoms (ON(2)Cl(3)) can be described as distorted octahedral on account of the acetonitrile coordination. A Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H⋯H (40%), H⋯Cl/Cl⋯H (24.3%), H⋯O/O⋯H (11.8%), H⋯C/C⋯H (9.2%) and H⋯N/N⋯H (8.3%) interactions. International Union of Crystallography 2021-10-26 /pmc/articles/PMC8587973/ /pubmed/34868654 http://dx.doi.org/10.1107/S2056989021010653 Text en © Vynohradov et al. 2021 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. Pavlenko, Vadim A. Kucheriv, Olesia I. Golenya, Irina A. Petlovanyi, Denys Shova, Sergiu Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ(2) N (2),O)copper(II)] |
title | Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ(2)
N
(2),O)copper(II)] |
title_full | Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ(2)
N
(2),O)copper(II)] |
title_fullStr | Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ(2)
N
(2),O)copper(II)] |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ(2)
N
(2),O)copper(II)] |
title_short | Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ(2)
N
(2),O)copper(II)] |
title_sort | crystal structure and hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κn)chlorido(ethyl 5-methyl-1h-pyrazole-3-carboxylate-κ(2)
n
(2),o)copper(ii)] |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8587973/ https://www.ncbi.nlm.nih.gov/pubmed/34868654 http://dx.doi.org/10.1107/S2056989021010653 |
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