Information card for entry 2106653

Structure parameters

• Formula: F7 H12 N3 Ti
• Calculated formula: F7 H12 N3 Ti
• SMILES: [NH4+].[Ti](F)(F)(F)(F)(F)F.[NH4+].[NH4+].[F-]
• Title of publication: Reconstructive phase transition in (NH~4~)~3~TiF~7~ accompained by the ordering TiF~6~ of octahera
• Authors of publication: Molokeev, Maxim; Misjul, Sergey V.; Flerov, Igor N.; Laptash, Natalia M.
• Journal of publication: Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 924 - 931
• a: 11.78316 ± 0.00015 Å
• b: 11.78316 ± 0.00015 Å
• c: 11.78316 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1636.01 ± 0.04 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor R(I) for significantly intense reflections: 1.79
• Goodness-of-fit parameter for all reflections: 2.191
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~~2~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes