Information card for entry 2240762

Structure parameters

• Chemical name: <i>catena</i>-poly[[aqua-μ~3~-<i>L</i>-proline-tetra-μ~2~-<i>L</i>-proline-dicalcium] tetraiodide 1.7-hydrate]
• Formula: C25 H50.41 Ca2 I4 N5 O12.71
• Calculated formula: C25 H50.414 Ca2 I4 N5 O12.707
• Title of publication: Crystal structures of coordination polymers from CaI~2~ and proline
• Authors of publication: Lamberts, Kevin; Englert, Ulli
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 675 - 680
• a: 11.5276 ± 0.0009 Å
• b: 12.7878 ± 0.001 Å
• c: 28.285 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4169.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes