Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4083910
Preview
| Coordinates | 4083910.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H23 Cl Hf |
|---|---|
| Calculated formula | C19 H23 Cl Hf |
| SMILES | Cl[Hf]123456789%10%11([c]%12([c]1([c]2([c]13[c]4([c]5([c]6([c]7%121)C)C)C)C)C)C)[cH]1[cH]8[cH]9[cH]%10[cH]%111 |
| Title of publication | Early Transition Metal Permethylpentalene Complexes for the Polymerization of Ethylene |
| Authors of publication | Chadwick, F. Mark; Cooper, Robert T.; Ashley, Andrew E.; Buffet, Jean-Charles; O’Hare, Dermot M. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 14 |
| Pages of publication | 3775 |
| a | 13.0761 ± 0.0006 Å |
| b | 15.3535 ± 0.0006 Å |
| c | 8.6382 ± 0.0004 Å |
| α | 90° |
| β | 108.804 ± 0.0018° |
| γ | 90° |
| Cell volume | 1641.68 ± 0.13 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 4 |
| 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for all reflections | 0.1009 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9391 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4083910.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 {}' |
4083910.cif |
| 121331 | 2014-08-05 | cif/ Updating files of 4083908, 4083909, 4083910, 4083911, 4083912, 4083913, 4083914, 4083915 Original log message: Adding full bibliography for 4083908--4083915.cif. |
4083910.cif |
| 119598 | 2014-07-08 | cif/ Adding structures of 4083908, 4083909, 4083910, 4083911, 4083912, 4083913, 4083914, 4083915 via cif-deposit CGI script. |
4083910.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.