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Information card for entry 4109042
Preview
| Coordinates | 4109042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H20 F6 Fe3 N3 O5 P S6 |
|---|---|
| Calculated formula | C20 H20 F6 Fe3 N3 O5 P S6 |
| SMILES | c12ccccc2[S]2[Fe]3456(N=O)[S]1[Fe]1784([S]3c3ccccc3[S]5[Fe]3268([S]1c1ccccc1[S]73)N=O)N=O.[P](F)(F)(F)(F)(F)[F-].OC.OC |
| Title of publication | New Members of a Class of Iron-Thiolate-Nitrosyl Compounds: Trinuclear Iron-Thiolate-Nitrosyl Complexes Containing Fe3S6 Core |
| Authors of publication | I-Jui Hsu; Chung-Hung Hsieh; Shyue-Chu Ke; Kuo-An Chiang; Jenn-Min Lee; Jin-Ming Chen; Ling-Yun Jang; Gene-Hsiang Lee; Yu Wang; Wen-Feng Liaw |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 1151 - 1159 |
| a | 25.5399 ± 0.0006 Å |
| b | 10.2124 ± 0.0002 Å |
| c | 11.2987 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2946.97 ± 0.12 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 8 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.1179 |
| Residual factor for significantly intense reflections | 0.0672 |
| Weighted residual factors for significantly intense reflections | 0.178 |
| Weighted residual factors for all reflections included in the refinement | 0.2186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178836 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90. |
4109042.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 {}' |
4109042.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109042.cif |
| 57793 | 2012-05-21 | cif/ Adding structures of 4109042 via cif-deposit CGI script. |
4109042.cif |
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