Information card for entry 2018372

Structure parameters

• Chemical name: Poly[aqua[μ~3~-(pyridin-1-ium-3,5-diyl)diphosphonato- κ^3^<i>O</i>:<i>O</i>':<i>O</i>''][μ~2~-(pyridin-1-ium-3,5- diyl)diphosphonato-κ^2^<i>O</i>:<i>O</i>']calcium(II)]
• Formula: C10 H14 Ca N2 O13 P4
• Calculated formula: C10 H14 Ca N2 O13 P4
• SMILES: [Ca][OH2].[O-]P(=O)(O)c4c[nH+]cc(P(=O)([O-])O)c4.O=P([O-])(O)c1c[nH+]cc(P(=O)([O-])O)c1
• Title of publication: Poly[aqua[μ~3~-(pyridin-1-ium-3,5-diyl)diphosphonato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>''][μ~2~-(pyridin-1-ium-3,5-diyl)diphosphonato-κ^2^<i>O</i>:<i>O</i>']calcium(II)]
• Authors of publication: Wilk, Magdalena; Janczak, Jan; Videnova-Adrabinska, Veneta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m41 - m44
• a: 12.296 ± 0.002 Å
• b: 13.054 ± 0.003 Å
• c: 12.308 ± 0.003 Å
• α: 90°
• β: 101.33 ± 0.01°
• γ: 90°
• Cell volume: 1937.1 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1133
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes