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Crystal structure and Hirshfeld surface analysis of 4,4′-(propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium) penta­fluorido­oxidovanadate(V)

In the structure of the title salt, (C(7)H(12)N(6))[VOF(5)], second-order Jahn–Teller distortion of the coordination octa­hedra around V ions is reflected by coexistence of short V—O bonds [1.5767 (12) Å] and trans-positioned long V—F bonds [2.0981 (9) Å], with four equatorial V—F distances being in...

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Autores principales: Senchyk, Ganna A., Lysenko, Andrey B., Krautscheid, Harald, Domasevitch, Kostiantyn V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7274005/
https://www.ncbi.nlm.nih.gov/pubmed/32523738
http://dx.doi.org/10.1107/S205698902000585X
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author Senchyk, Ganna A.
Lysenko, Andrey B.
Krautscheid, Harald
Domasevitch, Kostiantyn V.
author_facet Senchyk, Ganna A.
Lysenko, Andrey B.
Krautscheid, Harald
Domasevitch, Kostiantyn V.
author_sort Senchyk, Ganna A.
collection PubMed
description In the structure of the title salt, (C(7)H(12)N(6))[VOF(5)], second-order Jahn–Teller distortion of the coordination octa­hedra around V ions is reflected by coexistence of short V—O bonds [1.5767 (12) Å] and trans-positioned long V—F bonds [2.0981 (9) Å], with four equatorial V—F distances being inter­mediate in magnitude [1.7977 (9)–1.8913 (9) Å]. Hydrogen bonding of the anions is restricted to F-atom acceptors only, with particularly strong N–H⋯F inter­actions [N⋯F = 2.5072 (15) Å] established by axial and cis-positioned equatorial F atoms. Hirshfeld surface analysis indicates that the most important inter­actions are overwhelmingly H⋯F/F⋯H, accounting for 74.4 and 36.8% of the contacts for the individual anions and cations, respectively. Weak CH⋯F and CH⋯N bonds are essential for generation of three-dimensional structure.
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spelling pubmed-72740052020-06-09 Crystal structure and Hirshfeld surface analysis of 4,4′-(propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium) penta­fluorido­oxidovanadate(V) Senchyk, Ganna A. Lysenko, Andrey B. Krautscheid, Harald Domasevitch, Kostiantyn V. Acta Crystallogr E Crystallogr Commun Research Communications In the structure of the title salt, (C(7)H(12)N(6))[VOF(5)], second-order Jahn–Teller distortion of the coordination octa­hedra around V ions is reflected by coexistence of short V—O bonds [1.5767 (12) Å] and trans-positioned long V—F bonds [2.0981 (9) Å], with four equatorial V—F distances being inter­mediate in magnitude [1.7977 (9)–1.8913 (9) Å]. Hydrogen bonding of the anions is restricted to F-atom acceptors only, with particularly strong N–H⋯F inter­actions [N⋯F = 2.5072 (15) Å] established by axial and cis-positioned equatorial F atoms. Hirshfeld surface analysis indicates that the most important inter­actions are overwhelmingly H⋯F/F⋯H, accounting for 74.4 and 36.8% of the contacts for the individual anions and cations, respectively. Weak CH⋯F and CH⋯N bonds are essential for generation of three-dimensional structure. International Union of Crystallography 2020-05-01 /pmc/articles/PMC7274005/ /pubmed/32523738 http://dx.doi.org/10.1107/S205698902000585X Text en © Senchyk 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
Senchyk, Ganna A.
Lysenko, Andrey B.
Krautscheid, Harald
Domasevitch, Kostiantyn V.
Crystal structure and Hirshfeld surface analysis of 4,4′-(propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium) penta­fluorido­oxidovanadate(V)
title Crystal structure and Hirshfeld surface analysis of 4,4′-(propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium) penta­fluorido­oxidovanadate(V)
title_full Crystal structure and Hirshfeld surface analysis of 4,4′-(propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium) penta­fluorido­oxidovanadate(V)
title_fullStr Crystal structure and Hirshfeld surface analysis of 4,4′-(propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium) penta­fluorido­oxidovanadate(V)
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of 4,4′-(propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium) penta­fluorido­oxidovanadate(V)
title_short Crystal structure and Hirshfeld surface analysis of 4,4′-(propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium) penta­fluorido­oxidovanadate(V)
title_sort crystal structure and hirshfeld surface analysis of 4,4′-(propane-1,3-diyl)bis(4h-1,2,4-triazol-1-ium) penta­fluorido­oxidovanadate(v)
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7274005/
https://www.ncbi.nlm.nih.gov/pubmed/32523738
http://dx.doi.org/10.1107/S205698902000585X
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