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Information card for entry 1519667
Preview
| Coordinates | 1519667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H74 Co3 N8 O32 S2 |
|---|---|
| Calculated formula | C56 H66 Co3 N8 O28 S2 |
| SMILES | [Co](OC(=O)c1cc(S(=O)(=O)[O-])c(C(=O)[O-])cc1)([OH2])([OH2])([OH2])([n]1ccc(cc1)c1ccncc1)[n]1ccc(cc1)c1cc[n]([Co]([OH2])([OH2])([OH2])([OH2])[n]2ccc(c3cc[n]([Co](OC(=O)c4cc(S(=O)(=O)[O-])c(C(=O)[O-])cc4)([OH2])([OH2])([OH2])[n]4ccc(cc4)c4ccncc4)cc3)cc2)cc1.O.O.O.O |
| Title of publication | Discrete and polymeric complexes formed from cobalt(ii), 4,4′-bipyridine and 2-sulfoterephthalate: synthetic, crystallographic and magnetic studies |
| Authors of publication | Datta, Amitabha; Massera, Chiara; Clegg, Jack K.; Aromí, Guillem; Aguilà, David; Huang, Jui-Hsien; Chuang, Sheng-Jie |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 24 |
| Pages of publication | 4502 |
| a | 7.6877 ± 0.0003 Å |
| b | 24.3258 ± 0.0009 Å |
| c | 18.1655 ± 0.0008 Å |
| α | 90° |
| β | 94.185 ± 0.001° |
| γ | 90° |
| Cell volume | 3388.1 ± 0.2 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519667.cif |
| 143402 | 2015-07-10 | cif/ Updating files of 1519665, 1519666, 1519667, 1519668, 1519669 Original log message: Adding full bibliography for 1519665--1519669.cif. |
1519667.cif |
| 136640 | 2015-05-16 | cif/ Adding structures of 1519665, 1519666, 1519667, 1519668, 1519669 via cif-deposit CGI script. |
1519667.cif |
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Users of the data should acknowledge the original authors of the
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