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Information card for entry 7207680
Preview
| Coordinates | 7207680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H34 Fe2 N16 O2 S4 |
|---|---|
| Calculated formula | C38 H32 Fe2 N16 O2 S4 |
| SMILES | c1cc2c3[n]4c(c5[n]([nH]cc5)[Fe]4([n]2[nH]1)([n]1ccc(cc1)c1cc[n](cc1)[Fe]12([n]4c(c5cc[nH][n]15)cccc4c1[n]2[nH]cc1)(N=C=S)N=C=S)(N=C=S)N=C=S)ccc3.OC.OC |
| Title of publication | High-pressure spin-crossover in a dinuclear Fe(ii) complex. |
| Authors of publication | Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 15 |
| Pages of publication | 5265 - 5271 |
| a | 15.409 ± 0.011 Å |
| b | 8.078 ± 0.007 Å |
| c | 18.56 ± 0.03 Å |
| α | 90° |
| β | 110.54 ± 0.13° |
| γ | 90° |
| Cell volume | 2163 ± 5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 250000 kPa |
| 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 | 0.1439 |
| Residual factor for significantly intense reflections | 0.0966 |
| Weighted residual factors for significantly intense reflections | 0.2305 |
| Weighted residual factors for all reflections included in the refinement | 0.2682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7207680.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207680.cif |
| 52066 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207679, 7207680, 7207681, 7207682, 7207683, 7207684 via cif-deposit CGI script. |
7207680.cif |
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Users of the data should acknowledge the original authors of the
structural data.