Information card for entry 2108616

Structure parameters

• Formula: Ca2 H14 O23 P2 U3
• Calculated formula: Ca2 H14 O23 P2 U3
• Title of publication: Hydrogen bonding in the crystal structure of phurcalite, Ca~2~[(UO~2~)~3~O~2~(PO~4~)~2~]·7H~2~O: single-crystal X-ray study and TORQUE calculations
• Authors of publication: Plášil, Jakub; Kiefer, Boris; Ghazisaeed, Seyedat; Philippo, Simon
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 17.3785 ± 0.0009 Å
• b: 15.9864 ± 0.0008 Å
• c: 13.5477 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3763.8 ± 0.4 ų
• Cell temperature: 293 ± 5 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for significantly intense reflections: 1.31
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes