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, (C7H12N6)[VOF5], 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 intermediat...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2020-06-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S205698902000585X |
| _version_ | 1798018367476465664 |
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| author | Ganna A. Senchyk Andrey B. Lysenko Harald Krautscheid Kostiantyn V. Domasevitch |
| author_facet | Ganna A. Senchyk Andrey B. Lysenko Harald Krautscheid Kostiantyn V. Domasevitch |
| author_sort | Ganna A. Senchyk |
| collection | DOAJ |
| description | In the structure of the title salt, (C7H12N6)[VOF5], 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. |
| first_indexed | 2024-04-11T16:21:48Z |
| format | Article |
| id | doaj.art-0aa4b9e7ea404c49b698accdfcfe1fb4 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-11T16:21:48Z |
| publishDate | 2020-06-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-0aa4b9e7ea404c49b698accdfcfe1fb42022-12-22T04:14:17ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902020-06-0176678078410.1107/S205698902000585Xhb7908Crystal structure and Hirshfeld surface analysis of 4,4′-(propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium) pentafluoridooxidovanadate(V)Ganna A. Senchyk0Andrey B. Lysenko1Harald Krautscheid2Kostiantyn V. Domasevitch3Inorganic Chemistry Department, National Taras Shevchenko University of Kyiv, Volodymyrska Str. 64/13, 01601 Kyiv, UkraineInorganic Chemistry Department, National Taras Shevchenko University of Kyiv, Volodymyrska Str. 64/13, 01601 Kyiv, UkraineInstitute of Inorganic Chemistry, Leipzig University, Johannisallee 29, D-04103 Leipzig, GermanyInorganic Chemistry Department, National Taras Shevchenko University of Kyiv, Volodymyrska Str. 64/13, 01601 Kyiv, UkraineIn the structure of the title salt, (C7H12N6)[VOF5], 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.http://scripts.iucr.org/cgi-bin/paper?S205698902000585Xcrystal structurepentafluoridooxidovanadate(v)1,2,4-triazolehydrogen bondinghirshfeld surface |
| spellingShingle | Ganna A. Senchyk Andrey B. Lysenko Harald Krautscheid Kostiantyn V. Domasevitch Crystal structure and Hirshfeld surface analysis of 4,4′-(propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium) pentafluoridooxidovanadate(V) Acta Crystallographica Section E: Crystallographic Communications crystal structure pentafluoridooxidovanadate(v) 1,2,4-triazole hydrogen bonding hirshfeld surface |
| 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 | crystal structure pentafluoridooxidovanadate(v) 1,2,4-triazole hydrogen bonding hirshfeld surface |
| url | http://scripts.iucr.org/cgi-bin/paper?S205698902000585X |
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