Information card for entry 2102679

Structure parameters

• Mineral name: Datolite
• Formula: B Ca H O5 Si
• Calculated formula: B Ca H O5 Si
• Title of publication: Multipole refinement and electron density analysis in natural borosilicate datolite using X-ray diffraction data
• Authors of publication: Ivanov, Yury; Belokoneva, Elena
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: 49 - 55
• a: 9.646 ± 0.006 Å
• b: 7.62 ± 0.004 Å
• c: 4.839 ± 0.003 Å
• α: 90°
• β: 90.14 ± 0.05°
• γ: 90°
• Cell volume: 355.7 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0138
• Weighted residual factors for all reflections included in the refinement: 0.0194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No