Information card for entry 2014547

Structure parameters

• Common name: Barium clodronate
• Chemical name: Poly[[tetraaqua(μ~7~-hydrogen dichloromethylenebisphosphonato)(μ~5~-hydrogen dichloromethylenebisphosphonato)tribarium(II)] monohydrate]
• Formula: C2 H12 Ba3 Cl4 O17 P4
• Calculated formula: C2 H12 Ba3 Cl4 O17 P4
• SMILES: [Ba+2].[Ba+2].[Ba+2].[O-]P(=O)(C(Cl)(Cl)P(=O)([O-])O)[O-].ClC(Cl)(P(=O)([O-])[O-])P(=O)(O)[O-].O.O.O.O.O
• Title of publication: Poly[[tetraaqua(μ~7~-hydrogen dichloromethylenebisphosphonato)(μ~5~-hydrogen dichloromethylenebisphosphonato)tribarium(II)] monohydrate]
• Authors of publication: Kontturi, Mervi; Peräniemi, Sirpa; Vepsäläinen, Jouko J.; Ahlgrén, Markku
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: m592 - m594
• a: 11.4147 ± 0.0003 Å
• b: 12.9907 ± 0.0004 Å
• c: 14.2937 ± 0.0005 Å
• α: 90°
• β: 90.29 ± 0.002°
• γ: 90°
• Cell volume: 2119.51 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0312
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes