Information card for entry 7055674

Structure parameters

• Formula: F6 H6 N Na3 O5 S Ti
• Calculated formula: F6 H6 N Na3 O5 S Ti
• SMILES: F[Ti](F)(F)(F)([F-])[F-].[NH4+].[O-]S(=O)(=O)[O-].O.[Na+].[Na+].[Na+]
• Title of publication: Hydrogen bond-assisted crystallization: structure, growth and characterization of a new mixed-anion transition metal fluoride Na3NH4(TiF6)(SO4)·H2O
• Authors of publication: Xu, Dongdong; Zhang, Fangfang; Sun, Yanzhou; Yang, Zhihua; Dong, Xiaoyu; Pan, Shilie
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 7407
• a: 12.925 ± 0.013 Å
• b: 7.971 ± 0.008 Å
• c: 9.546 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 983.5 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No