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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) penta-fluorido-oxidovanadate(V).

Ganna A SenchykAndrey B LysenkoHarald KrautscheidKostiantyn V Domasevitch
Published in: Acta crystallographica. Section E, Crystallographic communications (2020)
In the structure of the title salt, (C7H12N6)[VOF5], second-order Jahn-Teller distortion of the coordination octa-hedra 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 inter-mediate 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 inter-actions [N⋯F = 2.5072 (15) Å] established by axial and cis-positioned equatorial F atoms. Hirshfeld surface analysis indicates that the most important inter-actions 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.
Keyphrases
  • crystal structure
  • ionic liquid
  • room temperature
  • molecular dynamics
  • water soluble