Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082152
Preview
| Coordinates | 4082152.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H75 La O9 Zn3 |
|---|---|
| Calculated formula | C78 H75 La O9 Zn3 |
| SMILES | [La]12345([O]6[Zn]([O]1c1ccc7ccccc7c1c1c7ccccc7ccc1[O]2[Zn]([O]3c1ccc2ccccc2c1c1c2ccccc2ccc1[O]4[Zn]([O]5c1ccc2ccccc2c1c1c2ccccc2ccc16)CC)([O]1CCCC1)CC)([O]1CCCC1)CC)[O]1CCCC1 |
| Title of publication | Synthesis and Catalytic Activity of Heterobimetallic Rare Earth‒Zinc Ethyl BINOLate Analogues of Shibasaki’s Catalysts |
| Authors of publication | Nieto, Ismael; Wooten, Alfred J.; Robinson, Jerome R.; Carroll, Patrick J.; Schelter, Eric J.; Walsh, Patrick J. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 24 |
| Pages of publication | 7431 |
| a | 11.918 ± 0.005 Å |
| b | 22.919 ± 0.009 Å |
| c | 12.246 ± 0.004 Å |
| α | 90° |
| β | 90.891 ± 0.003° |
| γ | 90° |
| Cell volume | 3345 ± 2 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0685 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1392 |
| Weighted residual factors for all reflections included in the refinement | 0.151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178710 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/21. |
4082152.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4082152.cif |
| 92199 | 2014-01-12 | cif/ Adding structures of 4082152, 4082153, 4082154 via cif-deposit CGI script. |
4082152.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.