Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ2N2,O)copper(II)]

The title compound, [Cu2Cl4(C5H10N2O2)2(CH3CN)2] or [Cu2(μ2-Cl)2(CH3—Pz-COOCH2CH3)2Cl2(CH3CN)2], was synthesized using a one-pot reaction of copper powder, copper(II) chloride dihydrate and ethyl 5-methyl-1H-pyrazole-3-carboxylate (CH3—Pz-COOCH2CH3) in acetonitrile under ambient conditions. This com...

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Autores principales:	Oleksandr S. Vynohradov, Vadim A. Pavlenko, Olesia I. Kucheriv, Irina A. Golenya, Denys Petlovanyi, Sergiu Shova
Formato:	article
Lenguaje:	EN
Publicado:	International Union of Crystallography 2021
Materias:	copper copper complexes crystal structure pyrazole x-ray crystallography hirshfeld surface analysis one-pot reaction direct synthesis oxidative dissolution Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/9b2945c0bc764415a926a5bf100a10fa
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spelling	oai:doaj.org-article:9b2945c0bc764415a926a5bf100a10fa2021-11-12T11:16:09ZCrystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ2N2,O)copper(II)]2056-989010.1107/S2056989021010653https://doaj.org/article/9b2945c0bc764415a926a5bf100a10fa2021-11-01T00:00:00Zhttp://scripts.iucr.org/cgi-bin/paper?S2056989021010653https://doaj.org/toc/2056-9890The title compound, [Cu2Cl4(C5H10N2O2)2(CH3CN)2] or [Cu2(μ2-Cl)2(CH3—Pz-COOCH2CH3)2Cl2(CH3CN)2], was synthesized using a one-pot reaction of copper powder, copper(II) chloride dihydrate and ethyl 5-methyl-1H-pyrazole-3-carboxylate (CH3—Pz-COOCH2CH3) in acetonitrile under ambient conditions. This complex consists of discrete binuclear molecules with a {Cu2(μ2-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 (ON2Cl3) 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.Oleksandr S. VynohradovVadim A. PavlenkoOlesia I. KucherivIrina A. GolenyaDenys PetlovanyiSergiu ShovaInternational Union of Crystallographyarticlecoppercopper complexescrystal structurepyrazolex-ray crystallographyhirshfeld surface analysisone-pot reactiondirect synthesisoxidative dissolutionChemistryQD1-999ENActa Crystallographica Section E: Crystallographic Communications, Vol 77, Iss 11, Pp 1153-1157 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	copper copper complexes crystal structure pyrazole x-ray crystallography hirshfeld surface analysis one-pot reaction direct synthesis oxidative dissolution Chemistry QD1-999
spellingShingle	copper copper complexes crystal structure pyrazole x-ray crystallography hirshfeld surface analysis one-pot reaction direct synthesis oxidative dissolution Chemistry QD1-999 Oleksandr S. Vynohradov Vadim A. Pavlenko Olesia I. Kucheriv Irina A. Golenya Denys Petlovanyi Sergiu Shova Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ2N2,O)copper(II)]
description	The title compound, [Cu2Cl4(C5H10N2O2)2(CH3CN)2] or [Cu2(μ2-Cl)2(CH3—Pz-COOCH2CH3)2Cl2(CH3CN)2], was synthesized using a one-pot reaction of copper powder, copper(II) chloride dihydrate and ethyl 5-methyl-1H-pyrazole-3-carboxylate (CH3—Pz-COOCH2CH3) in acetonitrile under ambient conditions. This complex consists of discrete binuclear molecules with a {Cu2(μ2-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 (ON2Cl3) 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	article
author	Oleksandr S. Vynohradov Vadim A. Pavlenko Olesia I. Kucheriv Irina A. Golenya Denys Petlovanyi Sergiu Shova
author_facet	Oleksandr S. Vynohradov Vadim A. Pavlenko Olesia I. Kucheriv Irina A. Golenya Denys Petlovanyi Sergiu Shova
author_sort	Oleksandr S. Vynohradov
title	Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ2N2,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-κ2N2,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-κ2N2,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-κ2N2,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-κ2N2,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-κ2n2,o)copper(ii)]
publisher	International Union of Crystallography
publishDate	2021
url	https://doaj.org/article/9b2945c0bc764415a926a5bf100a10fa
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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-κ2N2,O)copper(II)]

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