Information card for entry 2009164

Structure parameters

• Chemical name: Calcium dibarium bis(hydrogenphosphate) bis(dihydrogenphosphate)
• Formula: Ba2 Ca H6 O16 P4
• Calculated formula: Ba2 Ca H6 O16 P4
• SMILES: [Ba+2].[Ca+2].[Ba+2].OP(=O)([O-])O.OP(=O)([O-])[O-].OP(=O)(O)[O-].[O-]P(=O)(O)[O-]
• Title of publication: Refinement of CaBa~2~(HPO~4~)~2~(H~2~PO~4~)~2~
• Authors of publication: Ben Tahar, Lotfi; Smiri, Leila; Driss, Ahmed
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1757 - 1759
• a: 5.4902 ± 0.0007 Å
• b: 10.2004 ± 0.0012 Å
• c: 12.373 ± 0.003 Å
• α: 90°
• β: 100.783 ± 0.014°
• γ: 90°
• Cell volume: 680.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for all reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections: 1.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes