Information card for entry 1559793

Structure parameters

• Formula: Ca F2
• Calculated formula: Ca0.99984 F2.00016
• Title of publication: Accurate crystal structures and chemical properties from NoSpherA2.
• Authors of publication: Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L.; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1675 - 1692
• a: 5.45095 ± 0.00005 Å
• b: 5.45095 ± 0.00005 Å
• c: 5.45095 ± 0.00005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 161.963 ± 0.003 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 99.97 ± 0.1 K
• Number of distinct elements: 2
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0114
• Residual factor for significantly intense reflections: 0.0114
• Weighted residual factors for significantly intense reflections: 0.0279
• Weighted residual factors for all reflections included in the refinement: 0.0279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0864
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No