Information card for entry 8102984

Structure parameters

• Chemical name: hemicalcium diaquairon(II) catena-(monoboro-diphosphate) monohydrate
• Formula: B Ca0.5 Fe H6 O11 P2
• Calculated formula: B Ca0.5 Fe H4 O11 P2
• Title of publication: Crystal structure of hemicalcium diaquairon(II) catena-(monoboro-diphosphate) monohydrate, Ca0.5Fe(H2O)2[BP2O8] · H2O
• Authors of publication: Prashanth W. Menezes; Stefan Hoffmann; Yurii Prots; Rüdiger Kniep
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 9
• a: 9.5091 ± 0.0004 Å
• b: 9.5091 ± 0.0004 Å
• c: 15.7342 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1232.12 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295.15 K
• Number of distinct elements: 6
• 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: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No