Information card for entry 2017060

Structure parameters

• Chemical name: Poly[acetonetetraaqua[μ~6~-ethyl (dichloromethylene)diphosphonato][μ~5~-ethyl (dichloromethylene)diphosphonato]tribarium(II)]
• Formula: C9 H24 Ba3 Cl4 O17 P4
• Calculated formula: C9 H24 Ba3 Cl4 O17 P4
• SMILES: [Ba+2].[Ba+2].[O-]P(=O)(OCC)C(Cl)(Cl)P([O-])(=O)[O-].[Ba+2].[O-]P(=O)(OCC)C(Cl)(Cl)P(=O)([O-])[O-].O.O.O.O.O=C(C)C
• Title of publication: Poly[(acetone)tetraaqua[μ~6~-ethyl (dichloromethylene)diphosphonato][μ~5~-ethyl (dichloromethylene)diphosphonato]tribarium(II)]
• Authors of publication: Jokiniemi, Jonna; Peräniemi, Sirpa; Vepsäläinen, Jouko; Ahlgrén, Markku
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: m165 - m167
• a: 16.635 ± 0.003 Å
• b: 9.814 ± 0.002 Å
• c: 19.495 ± 0.004 Å
• α: 90°
• β: 109.32 ± 0.03°
• γ: 90°
• Cell volume: 3003.4 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes