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

• Published in: Acta Crystallographica Section E: Crystallographic Communications
• Main Authors: Ganna A. Senchyk, Andrey B. Lysenko, Harald Krautscheid, Kostiantyn V. Domasevitch
• Format: Article
• Language: English
• Published: International Union of Crystallography 2020-06-01
• Subjects: crystal structure; pentafluoridooxidovanadate(v); 1,2,4-triazole; hydrogen bonding; hirshfeld surface
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S205698902000585X
• ISSN: 2056-9890

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.