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Information card for entry 4326372
Preview
| Coordinates | 4326372.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C82 H68 Fe2 Ni2 O6 P4 S4 |
|---|---|
| Calculated formula | C82 H68 Fe2 Ni2 O6 P4 S4 |
| SMILES | [O]#C[Fe]123([P](c4ccccc4)(CC[P](c4ccccc4)(c4ccccc4)[Ni]45([S](c6ccccc6)[Fe]5([P](c5ccccc5)(c5ccccc5)CC[P](c5ccccc5)(c5ccccc5)[Ni]3([S]1c1ccccc1)([S]2c1ccccc1)C#[O])([S]4c1ccccc1)(C#[O])C#[O])C#[O])c1ccccc1)C#[O] |
| Title of publication | Active-Site Models for the Nickel-Iron Hydrogenases: Effects of Ligands on Reactivity and Catalytic Properties |
| Authors of publication | Maria E. Carroll; Bryan E. Barton; Danielle L. Gray; Amanda E. Mack; Thomas B. Rauchfuss |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 9554 - 9563 |
| a | 13.0211 ± 0.0006 Å |
| b | 19.428 ± 0.0008 Å |
| c | 15.2088 ± 0.0007 Å |
| α | 90° |
| β | 102.617 ± 0.002° |
| γ | 90° |
| Cell volume | 3754.5 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0686 |
| Weighted residual factors for all reflections included in the refinement | 0.0746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179366 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/63. |
4326372.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4326372.cif |
| 48536 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4326372 via cif-deposit CGI script. |
4326372.cif |
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Users of the data should acknowledge the original authors of the
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