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Information card for entry 7111667
Preview
| Coordinates | 7111667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | compound 1+(PF6) in text |
|---|---|
| Formula | C44 H97 Cl2 F6 Fe3 P13 |
| Calculated formula | C44 H97 Cl2 F6 Fe3 P13 |
| Title of publication | Intramolecular charge transfer in a trinuclear iron ene-triyne complex |
| Authors of publication | Hoffert, Wesley A.; Rappé, Anthony K.; Shores, Matthew P. |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 26 |
| Pages of publication | 4710 - 4712 |
| a | 15.944 ± 0.0006 Å |
| b | 22.8376 ± 0.0007 Å |
| c | 18.0016 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6554.8 ± 0.4 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1391 |
| Weighted residual factors for all reflections included in the refinement | 0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180230 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16. |
7111667.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 {}' |
7111667.cif |
| 96723 | 2014-01-29 | cif/ Adding structures of 7111667 via cif-deposit CGI script. |
7111667.cif |
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Users of the data should acknowledge the original authors of the
structural data.