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Information card for entry 4084652
Preview
| Coordinates | 4084652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H43 Cl2 Fe3 N O5 P2 S4 |
|---|---|
| Calculated formula | C44 H43 Cl2 Fe3 N O5 P2 S4 |
| Title of publication | New Systematic Route to Mixed-Valence Triiron Clusters Derived from Dinuclear Models of the Active Site of [Fe–Fe]-Hydrogenases |
| Authors of publication | Beaume, Laetitia; Clémancey, Martin; Blondin, Geneviève; Greco, Claudio; Pétillon, François Y.; Schollhammer, Philippe; Talarmin, Jean |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 22 |
| Pages of publication | 6290 |
| a | 13.2436 ± 0.0006 Å |
| b | 22.8649 ± 0.0011 Å |
| c | 15.4358 ± 0.0009 Å |
| α | 90° |
| β | 101.143 ± 0.005° |
| γ | 90° |
| Cell volume | 4586.1 ± 0.4 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.1029 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.0771 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.882 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4084652.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4084652.cif |
| 131438 | 2015-02-07 | cif/ Updating files of 4084652 Original log message: Adding full bibliography for 4084652.cif. |
4084652.cif |
| 126627 | 2014-11-07 | cif/ Adding structures of 4084652 via cif-deposit CGI script. |
4084652.cif |
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