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Information card for entry 4073385
Preview
| Coordinates | 4073385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H49 Cl6 F3 N2 O5 P2 Pd S |
|---|---|
| Calculated formula | C62 H49 Cl6 F3 N2 O5 P2 Pd S |
| SMILES | [Pd]12(c3ccc(N(=O)=O)cc3C=[N]2c2ccc(cc2)C)[P](c2c(c3c(cc2)cccc3)c2c3ccccc3ccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Conformational Changes and Anion−Cation Interactions in Palladium-Cyclometalated BINAP and Chiraphos Cationic Complexes. A Structural Study via NMR and X-ray Methods |
| Authors of publication | Nama, Devendrababu; Butti, Pietro; Pregosin, Paul S. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 20 |
| Pages of publication | 4942 |
| a | 13.2269 ± 0.0005 Å |
| b | 14.3139 ± 0.0006 Å |
| c | 16.4955 ± 0.0007 Å |
| α | 75.448 ± 0.001° |
| β | 82.343 ± 0.001° |
| γ | 85.983 ± 0.001° |
| Cell volume | 2993.7 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.054 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178622 (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 4/07/33. |
4073385.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 {}' |
4073385.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073385.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073385.cif |
| 46312 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073385 via cif-deposit CGI script. |
4073385.cif |
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Users of the data should acknowledge the original authors of the
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