Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4063849
Preview
| Coordinates | 4063849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H36 Cl Ir O3 P2 |
|---|---|
| Calculated formula | C25 H36 Cl Ir O3 P2 |
| SMILES | [Ir]12(Cl)([P](Oc3ccccc13)(C(C)C)C(C)C)([P](Oc1ccccc21)(C(C)C)C(C)C)C#[O] |
| Title of publication | Activation of a Nonstrained C(sp2)−C(sp2) Single Bond in a Vaska Complex Analogue Using Chelating Assistance |
| Authors of publication | Obenhuber, Andreas; Ruhland, Klaus |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 1 |
| Pages of publication | 171 |
| a | 8.4699 ± 0.0001 Å |
| b | 16.7945 ± 0.0003 Å |
| c | 18.3471 ± 0.0003 Å |
| α | 90° |
| β | 101.696 ± 0.001° |
| γ | 90° |
| Cell volume | 2555.65 ± 0.07 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0236 |
| Residual factor for significantly intense reflections | 0.0196 |
| Weighted residual factors for significantly intense reflections | 0.0391 |
| Weighted residual factors for all reflections included in the refinement | 0.04 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178533 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/38. |
4063849.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 {}' |
4063849.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063849.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063849.cif |
| 32697 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4063849 via cif-deposit CGI script. |
4063849.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.