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Information card for entry 4077495
Preview
| Coordinates | 4077495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis(trichlorosilyl)-{1-{(R)-1-[(S)-2-(diphenylphosphino-kP)ferrocenyl]ethyl}- 3-phenyl-5-methyl-1H-pyrazole-kN}palladium (5) |
|---|---|
| Formula | C35 H33 Cl8 Fe N2 P Pd Si2 |
| Calculated formula | C34.3 H31 Cl6.6 Fe N2 P Pd Si2 |
| Title of publication | Chiral Palladium(II)−Bis(trichlorosilyl) Complexes. Synthesis, Structure, and Combined QM/MM Computational Studies |
| Authors of publication | Woo, Tom K.; Pioda, Giorgio; Rothlisberger, Ursula; Togni, Antonio |
| Journal of publication | Organometallics |
| Year of publication | 2000 |
| Journal volume | 19 |
| Journal issue | 11 |
| Pages of publication | 2144 |
| a | 17.966 ± 0.012 Å |
| b | 17.966 ± 0.012 Å |
| c | 10.785 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3015 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 145 |
| Hermann-Mauguin space group symbol | P 32 |
| Hall space group symbol | P 32 |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178663 (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 4/07/74. |
4077495.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4077495.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 {}' |
4077495.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077495.cif |
| 54593 | 2012-04-28 | cif/ Adding structures of 4077494, 4077495, 4077496 via cif-deposit CGI script. |
4077495.cif |
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