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Information card for entry 4076849
Preview
| Coordinates | 4076849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H54 Cl6 N P3 Ru |
|---|---|
| Calculated formula | C55 H54 Cl6 N P3 Ru |
| SMILES | [Ru]12(Cl)([P](CC[N]1(CC[P]2(c1ccccc1)c1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.C(Cl)Cl |
| Title of publication | Coordination Chemistry and Catalytic Activity of Ruthenium Complexes of Terdentate Phosphorus−Nitrogen−Phosphorus (PNP) and Bidentate Phosphorus−Nitrogen (PNH) Ligands |
| Authors of publication | Rahman, Mohammed S.; Prince, Paul D.; Steed, Jonathan W.; Hii, King Kuok (Mimi) |
| Journal of publication | Organometallics |
| Year of publication | 2002 |
| Journal volume | 21 |
| Journal issue | 23 |
| Pages of publication | 4927 |
| a | 14.1873 ± 0.001 Å |
| b | 14.5637 ± 0.0006 Å |
| c | 25.5349 ± 0.0015 Å |
| α | 90° |
| β | 106.374 ± 0.004° |
| γ | 90° |
| Cell volume | 5062 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1529 |
| Residual factor for significantly intense reflections | 0.0911 |
| Weighted residual factors for significantly intense reflections | 0.2012 |
| Weighted residual factors for all reflections included in the refinement | 0.2442 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178657 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/68. |
4076849.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4076849.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076849.cif |
| 54088 | 2012-04-20 | cif/ Adding structures of 4076848, 4076849, 4076850, 4076851 via cif-deposit CGI script. |
4076849.cif |
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Users of the data should acknowledge the original authors of the
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