Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7005027
Preview
| Coordinates | 7005027.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H9 Fe2 N O7 S2 |
|---|---|
| Calculated formula | C13 H9 Fe2 N O7 S2 |
| SMILES | [Fe]12([Fe]3([S]1CN(C[S]23)Cc1occc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Fe-S complexes containing five-membered heterocycles: novel models for the active site of hydrogenases with unusual low reduction potential. |
| Authors of publication | Jiang, Shi; Liu, Jianhui; Shi, Yu; Wang, Zhen; Akermark, Björn; Sun, Licheng |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 8 |
| Pages of publication | 896 - 902 |
| a | 7.5684 ± 0.0015 Å |
| b | 10.878 ± 0.002 Å |
| c | 12.426 ± 0.003 Å |
| α | 111.59 ± 0.03° |
| β | 96.93 ± 0.03° |
| γ | 108.3 ± 0.03° |
| Cell volume | 870.2 ± 0.5 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0396 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179754 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/50. |
7005027.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 {}' |
7005027.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005027.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005027.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005027.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.