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Information card for entry 7018085
Preview
| Coordinates | 7018085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | trans-(Fe(ii)(NCS)2(DDCr5)).CH3OH |
|---|---|
| Chemical name | trans-[Fe(II)(NCS)2(DDCr5)].CH3OH |
| Formula | C36 H40 Fe N12 O5 S2 |
| Calculated formula | C36 H32 Fe N12 O5 S2 |
| Title of publication | Spin crossover in polymeric and heterometallic Fe(II) species containing polytopic dipyridylamino-substituted-triazine ligands. |
| Authors of publication | Ross, Tamsyn M.; Moubaraki, Boujemaa; Batten, Stuart R.; Murray, Keith S. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 9 |
| Pages of publication | 2571 - 2581 |
| a | 17.495 ± 0.002 Å |
| b | 12.702 ± 0.002 Å |
| c | 18.477 ± 0.002 Å |
| α | 90° |
| β | 104.548 ± 0.003° |
| γ | 90° |
| Cell volume | 3974.3 ± 0.9 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0899 |
| Residual factor for significantly intense reflections | 0.0807 |
| Weighted residual factors for significantly intense reflections | 0.2059 |
| Weighted residual factors for all reflections included in the refinement | 0.2129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71079 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179884 (current) | 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 7/01/80. |
7018085.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018085.cif |
| 37610 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018083, 7018084, 7018085, 7018086 via cif-deposit CGI script. |
7018085.cif |
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Users of the data should acknowledge the original authors of the
structural data.