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Information card for entry 2019907
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| Coordinates | 2019907.cif |
|---|---|
| Structure factors | 2019907.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[aquacalcium(II)]-μ-aqua-μ~3~-<i>DL</i>-proline-μ~2~-<i>DL</i>-proline] |
|---|---|
| Formula | C10 H22 Br2 Ca N2 O6 |
| Calculated formula | C10 H22 Br2 Ca N2 O6 |
| SMILES | [Ca+2].[O-]C(=O)[C@@H]1CCC[NH2+]1.[O-]C(=O)[C@H]1CCC[NH2+]1.O.O.[Br-].[Br-] |
| Title of publication | One- and two-dimensional polymers from proline and calcium bromide |
| Authors of publication | Lamberts, Kevin; Şerb, Mihaela-Diana; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| a | 13.5177 ± 0.0013 Å |
| b | 7.8151 ± 0.0007 Å |
| c | 16.3815 ± 0.0016 Å |
| α | 90° |
| β | 105.988 ± 0.001° |
| γ | 90° |
| Cell volume | 1663.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0353 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0587 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019907.cif 2019907.hkl |
| 180867 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/99. |
2019907.cif 2019907.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019907.cif 2019907.hkl |
| 134224 | 2015-03-21 | cif/ hkl/ Adding structures of 2019907, 2019908 via cif-deposit CGI script. |
2019907.cif 2019907.hkl |
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