Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4114177
Preview
| Coordinates | 4114177.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H40 Cl2 Fe N2 O P2 S4 |
|---|---|
| Calculated formula | C49 H40 Cl2 Fe N2 O P2 S4 |
| SMILES | [Fe]12(Sc3ccccc3S1)(Sc1ccccc1S2)N=O.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl |
| Title of publication | Oxygen Binding to Sulfur in Nitrosylated Iron-Thiolate Complexes: Relevance to the Fe-Containing Nitrile Hydratases |
| Authors of publication | Chien-Ming Lee; Chung-Hung Hsieh; Amitava Dutta; Gene-Hsiang Lee; Wen-Feng Liaw |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 11492 - 11493 |
| a | 10.05 ± 0.002 Å |
| b | 14.599 ± 0.003 Å |
| c | 17.125 ± 0.003 Å |
| α | 109.24 ± 0.02° |
| β | 94.64 ± 0.02° |
| γ | 95.99 ± 0.02° |
| Cell volume | 2341.4 ± 0.9 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0574 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for all reflections | 0.1054 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Goodness-of-fit parameter for all reflections | 1.063 |
| Goodness-of-fit parameter for significantly intense reflections | 1.169 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178912 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41. |
4114177.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4114177.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4114177.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114177.cif |
| 67460 | 2012-09-26 | cif/ Adding structures of 4114177 via cif-deposit CGI script. |
4114177.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.