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Information card for entry 4326076
Preview
| Coordinates | 4326076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | SLM_Fe2cl |
|---|---|
| Chemical name | SLM_Fe2cl |
| Formula | C33 H6 B Cl F20 Fe2 O6 S2 |
| Calculated formula | C33 H6 B Cl F20 Fe2 O6 S2 |
| SMILES | [Fe]12([Cl][Fe]3([S]1CCC[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | An Oxidized Active Site Model for the FeFe Hydrogenase: Reduction with Hydrogen Gas |
| Authors of publication | Steven L. Matthews; D. Michael Heinekey |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 7925 - 7927 |
| a | 9.8081 ± 0.0004 Å |
| b | 13.6899 ± 0.0007 Å |
| c | 14.113 ± 0.0007 Å |
| α | 93.981 ± 0.002° |
| β | 96.589 ± 0.003° |
| γ | 100.781 ± 0.003° |
| Cell volume | 1841.2 ± 0.15 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179363 (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 4/32/60. |
4326076.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4326076.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4326076.cif |
| 47117 | 2012-03-22 | ../uploads/cif-deposit/cod/cif Adding structures of 4326076 via cif-deposit CGI script. |
4326076.cif |
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Users of the data should acknowledge the original authors of the
structural data.