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Information card for entry 4071275
Preview
| Coordinates | 4071275.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H17 Fe2 O6 P S2 |
|---|---|
| Calculated formula | C25 H17 Fe2 O6 P S2 |
| SMILES | [Fe]12([Fe]([P](S1)(c1ccccc1)c1ccccc1)([S]2c1ccc(cc1)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Synthetic and Structural Studies of Butterfly Fe/S/P Cluster Complexes Related to the Active Site of [FeFe]-Hydrogenases. Proton Reduction to H2Catalyzed by (η1-Ph2PS-η1)2Fe2(CO)6 |
| Authors of publication | Song, Li-Cheng; Zeng, Guang-Huai; Lou, Shao-Xia; Zan, Hui-Ning; Ming, Jiang-Bo; Hu, Qing-Mei |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 15 |
| Pages of publication | 3714 |
| a | 15.333 ± 0.005 Å |
| b | 10.876 ± 0.003 Å |
| c | 17.09 ± 0.005 Å |
| α | 90° |
| β | 112.554 ± 0.005° |
| γ | 90° |
| Cell volume | 2632 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1332 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.0896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178601 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/12. |
4071275.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071275.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071275.cif |
| 43132 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071275 via cif-deposit CGI script. |
4071275.cif |
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Users of the data should acknowledge the original authors of the
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