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Information card for entry 4115695
Preview
| Coordinates | 4115695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C71.5 H107.5 Fe2 N6 |
|---|---|
| Calculated formula | C71.5 H107.5 Fe2 N6 |
| Title of publication | Stepwise Reduction of Dinitrogen Bond Order by a Low-Coordinate Iron Complex |
| Authors of publication | Jeremy M. Smith; Rene J. Lachicotte; Karl A. Pittard; Thomas R. Cundari; Gudrun Lukat-Rodgers; Kenton R. Rodgers; Patrick L. Holland |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2001 |
| Journal volume | 123 |
| Pages of publication | 9222 - 9223 |
| a | 13.085 ± 0.001 Å |
| b | 13.9206 ± 0.0011 Å |
| c | 22.1213 ± 0.0018 Å |
| α | 75.075 ± 0.001° |
| β | 73.717 ± 0.001° |
| γ | 68.526 ± 0.001° |
| Cell volume | 3544.8 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1157 |
| Residual factor for significantly intense reflections | 0.0811 |
| Weighted residual factors for significantly intense reflections | 0.1799 |
| Weighted residual factors for all reflections included in the refinement | 0.1953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4115695.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 {}' |
4115695.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115695.cif |
| 69416 | 2012-12-14 | cif/ Adding structures of 4115695 via cif-deposit CGI script. |
4115695.cif |
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