Information card for entry 4001477

Structure parameters

• Chemical name: Diaqua-scandium catena-monoboro-bisphosphate monohydrate
• Formula: B H6 O11 P2 Sc
• Calculated formula: B H4 O11 P2 Sc
• Title of publication: Crystal Structure and Thermochemical Properties of a First Scandium Borophosphate, Sc(H2O)2[BP2O8]·H2O
• Authors of publication: Ewald, Bastian; Prots, Yurii; Kudla, Christian; Grüner, Daniel; Cardoso-Gil, Raul; Kniep, Rüdiger
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 673
• a: 9.5752 ± 0.0003 Å
• b: 9.5752 ± 0.0003 Å
• c: 15.8145 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1255.69 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295.15 K
• Number of distinct elements: 5
• Space group number: 179
• Hermann-Mauguin space group symbol: P 65 2 2
• Hall space group symbol: P 65 2 (0 0 1)
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.275
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No