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Information card for entry 7020299
Preview
| Coordinates | 7020299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H34 B10 Fe2 O4 P2 S2 |
|---|---|
| Calculated formula | C36 H34 B10 Fe2 O4 P2 S2 |
| SMILES | [Fe]12([Fe]34([P](c5ccccc5)(c5ccccc5)[C]5678[C]9%10%11([P]3(c3ccccc3)c3ccccc3)[BH]3%125[BH]5%139[BH]9%14%10[BH]%106%11[BH]6%117[BH]783[BH]3%125[BH]5%139[BH]%14%106[BH]%11735)([S]1c1ccccc1[S]24)C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Mixed-valence [Fe(I)Fe(II)] hydrogenase active site model complexes stabilized by a bidentate carborane bis-phosphine ligand. |
| Authors of publication | Karnahl, Michael; Tschierlei, Stefanie; Erdem, Özlen F; Pullen, Sonja; Santoni, Marie-Pierre; Reijerse, Edward J.; Lubitz, Wolfgang; Ott, Sascha |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 40 |
| Pages of publication | 12468 - 12477 |
| a | 11.7275 ± 0.0012 Å |
| b | 16.8802 ± 0.0018 Å |
| c | 20.134 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3985.8 ± 0.7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.775 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179906 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/02. |
7020299.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020299.cif |
| 71561 | 2013-01-20 | cif/ Adding structures of 7020297, 7020298, 7020299 via cif-deposit CGI script. |
7020299.cif |
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Users of the data should acknowledge the original authors of the
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