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Information card for entry 2240763
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| Coordinates | 2240763.cif |
|---|---|
| Structure factors | 2240763.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240763.cif 2240763.hkl |
| 137296 | 2015-05-24 | cif/ hkl/ Adding structures of 2240762, 2240763 via cif-deposit CGI script. |
2240763.cif 2240763.hkl |
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Users of the data should acknowledge the original authors of the
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