Information card for entry 2013129

Structure parameters

• Common name: calcium bis(2-phosphonoacetate)
• Chemical name: poly[calcium(II)-di-μ-carboxymethylphosphonato]
• Formula: C4 H8 Ca O10 P2
• Calculated formula: C4 H8 Ca O10 P2
• SMILES: P(=O)(CC(=O)O)(O)[O-].[Ca+2].P(=O)(CC(=O)O)(O)[O-]
• Title of publication: Polymeric bis(phosphonomethylcarboxylato)calcium(II) at 85K
• Authors of publication: Ślepokura, Katarzyna; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: m76 - m78
• a: 13.021 ± 0.003 Å
• b: 5.516 ± 0.002 Å
• c: 7.358 ± 0.002 Å
• α: 90°
• β: 106.5 ± 0.03°
• γ: 90°
• Cell volume: 506.7 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes