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Information card for entry 7030450
Preview
| Coordinates | 7030450.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H52 I N O2 P2 Ru S |
|---|---|
| Calculated formula | C55 H52 I N O2 P2 Ru S |
| SMILES | [Ru]1(I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([O]=C(O1)C)=C1Sc2c(N1C(C)C)cccc2.c1(ccccc1)C |
| Title of publication | Ruthenium(II) N,S-heterocyclic carbene complexes and transfer hydrogenation of ketones. |
| Authors of publication | Ding, Nini; Hor, T. S. Andy |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 42 |
| Pages of publication | 10179 - 10185 |
| a | 17.0266 ± 0.0006 Å |
| b | 15.0002 ± 0.0006 Å |
| c | 20.3236 ± 0.0007 Å |
| α | 90° |
| β | 110.539 ± 0.001° |
| γ | 90° |
| Cell volume | 4860.7 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7030450.cif |
| 180010 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/04. |
7030450.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 {}' |
7030450.cif |
| 112325 | 2014-04-30 | cif/ Adding structures of 7030448, 7030449, 7030450, 7030451, 7030452, 7030453 via cif-deposit CGI script. |
7030450.cif |
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Users of the data should acknowledge the original authors of the
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