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Information card for entry 7115062
Preview
| Coordinates | 7115062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H58 Br2 N2 P2 Ru |
|---|---|
| Calculated formula | C72 H58 Br2 N2 P2 Ru |
| SMILES | [Ru]12(Br)(Br)([P](c3ccccc3)(c3ccccc3)c3ccc4ccccc4c3c3c4ccccc4ccc3[P]1(c1ccccc1)c1ccccc1)[n]1ccccc1c1[n]2cccc1.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | A remarkable temperature-dependent, accidental degeneracy of 31P NMR chemical shifts in Ru(ii) diphosphine/diimine complexes |
| Authors of publication | Cyr, Paul W.; Patrick, Brian O.; James, Brian R. |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal issue | 17 |
| Pages of publication | 1570 |
| a | 13.3564 ± 0.0007 Å |
| b | 14.2879 ± 0.0007 Å |
| c | 15.4367 ± 0.0009 Å |
| α | 90° |
| β | 98.448 ± 0.004° |
| γ | 90° |
| Cell volume | 2913.9 ± 0.3 Å3 |
| Cell temperature | 173.2 K |
| Ambient diffraction temperature | 173.2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.079 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for all reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.041 |
| Goodness-of-fit parameter for all reflections | 0.81 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.81 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7115062.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 {}' |
7115062.cif |
| 118510 | 2014-06-30 | cif/ Adding structures of 7115062 via cif-deposit CGI script. |
7115062.cif |
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Users of the data should acknowledge the original authors of the
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