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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...

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Autores principales: Vynohradov, Oleksandr S., Pavlenko, Vadim A., Kucheriv, Olesia I., Golenya, Irina A., Petlovanyi, Denys, Shova, Sergiu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
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.
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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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