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Information card for entry 7005860
Preview
| Coordinates | 7005860.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H28 Fe2 O4 P2 S2 |
|---|---|
| Calculated formula | C32 H28 Fe2 O4 P2 S2 |
| SMILES | [Fe]123([Fe]4([S]2CCC[S]34)(C#[O])(C#[O])C#[O])([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O] |
| Title of publication | Models of the iron-only hydrogenase: structural studies of chelating diphosphine complexes [Fe2(CO)4(micro-pdt)(kappa2P,P'-diphosphine)]. |
| Authors of publication | Adam, Fatima I.; Hogarth, Graeme; Richards, Idris; Sanchez, Benjamin E. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 24 |
| Pages of publication | 2495 - 2498 |
| a | 10.3556 ± 0.0013 Å |
| b | 12.1406 ± 0.0015 Å |
| c | 12.9298 ± 0.0016 Å |
| α | 91.174 ± 0.002° |
| β | 98.599 ± 0.002° |
| γ | 102.055 ± 0.002° |
| Cell volume | 1569.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0826 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1253 |
| Weighted residual factors for all reflections included in the refinement | 0.1387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179762 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/58. |
7005860.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005860.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005860.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005860.cif |
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Users of the data should acknowledge the original authors of the
structural data.