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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).

ABSTRACT: 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.

SUBMITTER: Senchyk GA 

PROVIDER: S-EPMC7274005 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 4,4'-(propane-1,3-diyl)bis(4<i>H</i>-1,2,4-triazol-1-ium) penta-fluorido-oxidovanadate(V).

Senchyk Ganna A GA   Lysenko Andrey B AB   Krautscheid Harald H   Domasevitch Kostiantyn V KV  

Acta crystallographica. Section E, Crystallographic communications 20200501 Pt 6

In the structure of the title salt, (C<sub>7</sub>H<sub>12</sub>N<sub>6</sub>)[VOF<sub>5</sub>], 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 <i>trans</i>-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 int  ...[more]

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