Information card for entry 2240763

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaquadi-m~2~-<i>DL</i>-proline-calcium] diiodide]
• Formula: C10 H22 Ca I2 N2 O6
• Calculated formula: C10 H22 Ca I2 N2 O6
• SMILES: [Ca]1([OH2])([OH2])([O]2C(=[O]1)[C@@H]1[NH2+]CCC1)[O]1C([C@H]3[NH2+]CCC3)=[O][Ca]21([OH2])([OH2])(OC(=[O]1)[C@@H]2[NH2+]CCC2)[O]=C([C@H]2[NH2+]CCC2)O[Ca]12([OH2])([OH2])([O]1C(=[O]2)[C@@H]2[NH2+]CCC2)[O]2C([C@H]3[NH2+]CCC3)=[O][Ca]213([OH2])([OH2])(OC(=[O]3)[C@@H]1[NH2+]CCC1)[O]=C([C@H]1[NH2+]CCC1)[O-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
• 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: 7.958 ± 0.007 Å
• b: 9.08 ± 0.008 Å
• c: 13.591 ± 0.011 Å
• α: 105.757 ± 0.01°
• β: 104.501 ± 0.011°
• γ: 97.911 ± 0.012°
• Cell volume: 892.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes