Information card for entry 4135106

Structure parameters

• Formula: F36 H4 K16 Mo6 O10 Ti3
• Calculated formula: F36 H4 K16 Mo6 O10 Ti3
• Title of publication: Multimodal Structure Solution with ¹⁹F NMR Crystallography of Spin Singlet Molybdenum Oxyfluorides.
• Authors of publication: Ding, Fenghua; Griffith, Kent J.; Koçer, Can P; Saballos, Richard; Wang, Yiran; Zhang, Chi; Nisbet, Matthew L.; Morris, Andrew J.; Rondinelli, James M.; Poeppelmeier, Kenneth R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 6.3368 ± 0.0001 Å
• b: 24.8645 ± 0.0002 Å
• c: 14.7128 ± 0.0001 Å
• α: 90°
• β: 94.419 ± 0.001°
• γ: 90°
• Cell volume: 2311.28 ± 0.04 ų
• Cell temperature: 296.1 ± 0.3 K
• Ambient diffraction temperature: 296.1 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No