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Information card for entry 4073682
Preview
| Coordinates | 4073682.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 Fe2 N O8 S3 |
|---|---|
| Calculated formula | C15 H11 Fe2 N O8 S3 |
| SMILES | [Fe]12([Fe]3([S]1CN(C[S]23)CCOC(=O)c1sccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Synthesis, Structural Characterization, and Some Properties of New N-Functionally Substituted Diiron Azadithiolate Complexes as Biomimetic Models of Iron-Only Hydrogenases |
| Authors of publication | Song, Li-Cheng; Yin, Bang-Shao; Li, Yu-Long; Zhao, Li-Qun; Ge, Jian-Hua; Yang, Zhi-Yong; Hu, Qing-Mei |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 20 |
| Pages of publication | 4921 |
| a | 36.383 ± 0.009 Å |
| b | 8.623 ± 0.002 Å |
| c | 14.27 ± 0.003 Å |
| α | 90° |
| β | 110.591 ± 0.004° |
| γ | 90° |
| Cell volume | 4190.9 ± 1.7 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178625 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/36. |
4073682.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 {}' |
4073682.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073682.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073682.cif |
| 46485 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073682 via cif-deposit CGI script. |
4073682.cif |
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