Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4306879
Preview
| Coordinates | 4306879.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H46 Fe4 N2 O10 P2 S4 |
|---|---|
| Calculated formula | C46 H46 Fe4 N2 O10 P2 S4 |
| SMILES | C(#[O])[Fe]12(C#[O])(C#[O])[S]3CN(C[S]1[Fe]23(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)CC[P](c1ccccc1)(c1ccccc1)[Fe]12(C#[O])(C#[O])[S]3CN(C[S]1[Fe]23(C#[O])(C#[O])C#[O])CCC)CCC |
| Title of publication | Binuclear Iron-Sulfur Complexes with Bidentate Phosphine Ligands as Active Site Models of Fe-Hydrogenase and Their Catalytic Proton Reduction |
| Authors of publication | Weiming Gao; Jesper Ekström; Jianhui Liu; Changneng Chen; Lars Eriksson; Linhong Weng; Björn Åkermark; Licheng Sun |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 1981 - 1991 |
| a | 10.9583 ± 0.0002 Å |
| b | 11.2692 ± 0.0002 Å |
| c | 12.8333 ± 0.0003 Å |
| α | 104.378 ± 0.001° |
| β | 93.111 ± 0.001° |
| γ | 118.539 ± 0.001° |
| Cell volume | 1320.5 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179106 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/68. |
4306879.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4306879.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4306879.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4306879.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.