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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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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. |
format | Online Article Text |
id | pubmed-7274005 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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