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Information card for entry 7016902
Preview
| Coordinates | 7016902.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Co(II)(NCSe)2(DDE)2] |
|---|---|
| Chemical name | [Co(II)(NCSe)2(DDE)2] |
| Formula | C44 H56 Co N18 Se2 |
| Calculated formula | C44 H56 Co N18 Se2 |
| Title of publication | A temperature-dependent order-disorder and crystallographic phase transition in a 0D Fe(ii) spin crossover compound and its non-spin crossover Co(ii) isomorph. |
| Authors of publication | Ross, Tamsyn M.; Moubaraki, Boujemaa; Wallwork, Kia S.; Batten, Stuart R.; Murray, Keith S. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 39 |
| Pages of publication | 10147 - 10155 |
| a | 20.995 ± 0.004 Å |
| b | 13.655 ± 0.003 Å |
| c | 17.347 ± 0.004 Å |
| α | 90° |
| β | 91.91 ± 0.03° |
| γ | 90° |
| Cell volume | 4970.4 ± 1.8 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.33 |
| Residual factor for significantly intense reflections | 0.0966 |
| Weighted residual factors for significantly intense reflections | 0.1817 |
| Weighted residual factors for all reflections included in the refinement | 0.2851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7016902.cif |
| 179873 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/69. |
7016902.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016902.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016902.cif |
| 28103 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7016898, 7016899, 7016900, 7016901, 7016902 via cif-deposit CGI script. |
7016902.cif |
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