Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7005865
Preview
| Coordinates | 7005865.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H45 Fe2 O4 P3 S2 |
|---|---|
| Calculated formula | C48 H45 Fe2 O4 P3 S2 |
| SMILES | [Fe]12([Fe]34([P](CC(C[P]3(c3ccccc3)c3ccccc3)(CP(c3ccccc3)c3ccccc3)C)(c3ccccc3)c3ccccc3)([S]1CCC[S]24)C#[O])(C#[O])(C#[O])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 | 23.707 ± 0.002 Å |
| b | 16.7698 ± 0.0014 Å |
| c | 11.2147 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4458.5 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0726 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205752 (current) | 2018-01-26 | cif/7 Fixing some Z values and formulae |
7005865.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7005865.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005865.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005865.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005865.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.