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Information card for entry 4070573
Preview
| Coordinates | 4070573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [CpRu(Car)](PF6) |
|---|---|
| Chemical name | [CpRu(Car)](PF6) |
| Formula | C17 H14 F6 N P Ru |
| Calculated formula | C17 H14 F6 N P Ru |
| SMILES | [Ru]123456789([cH]%10[cH]1[cH]2[cH]3[c]18[c]9%10c2ccccc2N1)[cH]1[cH]4[cH]5[cH]6[cH]71.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Arene Binding Affinities in [CpRu(η6-arene)]+Complexes: Models for the Adsorption of Arenes on Hydrodesulfurization Catalysts |
| Authors of publication | Choi, Moon-Gun; Ho, Teh C.; Angelici, Robert J. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 6 |
| Pages of publication | 1098 |
| a | 9.7862 ± 0.0005 Å |
| b | 16.7367 ± 0.0008 Å |
| c | 11.0019 ± 0.0005 Å |
| α | 90° |
| β | 112.949 ± 0.001° |
| γ | 90° |
| Cell volume | 1659.36 ± 0.14 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0581 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1659 |
| Weighted residual factors for all reflections included in the refinement | 0.1689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178594 (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 4/07/05. |
4070573.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 {}' |
4070573.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070573.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070573.cif |
| 42569 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070573 via cif-deposit CGI script. |
4070573.cif |
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Users of the data should acknowledge the original authors of the
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