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Information card for entry 4082148
Preview
| Coordinates | 4082148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H23 F8 Ni P S |
|---|---|
| Calculated formula | C26 H23 F8 Ni P S |
| SMILES | [Ni]12([S](c3c([P]1(c1ccccc1)c1ccccc1)cc(cc3)C)C(C)C)C(F)(F)C(F)(F)C(F)(F)C2(F)F |
| Title of publication | Activation of C‒F and Ni‒C Bonds of [P,S]-Ligated Nickel Perfluorometallacycles |
| Authors of publication | Giffin, Kaitie A.; Harrison, Daniel J.; Korobkov, Ilia; Baker, R. Tom |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 24 |
| Pages of publication | 7424 |
| a | 30.7077 ± 0.001 Å |
| b | 9.2084 ± 0.0003 Å |
| c | 18.7702 ± 0.0007 Å |
| α | 90° |
| β | 110.243 ± 0.002° |
| γ | 90° |
| Cell volume | 4979.8 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0297 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0709 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178710 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/21. |
4082148.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 {}' |
4082148.cif |
| 92193 | 2014-01-12 | cif/ Adding structures of 4082148, 4082149 via cif-deposit CGI script. |
4082148.cif |
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Users of the data should acknowledge the original authors of the
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