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(2020)
摘要
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.
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关键词
1,2,4-triazole,Hirshfeld surface,crystal structure,hydrogen bonding,pentafluoridooxidovanadate(V)
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