Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4338791
Preview
| Coordinates | 4338791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H54 Ir N O2 Si Zr |
|---|---|
| Calculated formula | C33 H54 Ir N O2 Si Zr |
| SMILES | [Ir]1234567([Zr]89%10%11%12%13([H]5)([H]7)([H]6)(N(C(C)(C)C)[Si]([c]5%12[c]%13([c]8([c]9([c]%105C)C)C)C)(C)C)[O](c5c%11c(OC)ccc5)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C |
| Title of publication | A study on zr-ir multiple bonding active for C-h bond cleavage. |
| Authors of publication | Oishi, Masataka; Oshima, Masato; Suzuki, Hiroharu |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 13 |
| Pages of publication | 6634 - 6654 |
| a | 11.4174 ± 0.0003 Å |
| b | 14.8575 ± 0.0003 Å |
| c | 20.9837 ± 0.0005 Å |
| α | 90° |
| β | 104.216 ± 0.0008° |
| γ | 90° |
| Cell volume | 3450.54 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0263 |
| Residual factor for significantly intense reflections | 0.0217 |
| Weighted residual factors for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections included in the refinement | 0.0478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179490 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/87. |
4338791.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 {}' |
4338791.cif |
| 121155 | 2014-08-05 | cif/ Updating files of 4338782, 4338783, 4338784, 4338785, 4338786, 4338787, 4338788, 4338789, 4338790, 4338791, 4338792, 4338793, 4338794, 4338795, 4338796, 4338797, 4338798, 4338799, 4338800, 4338801, 4338802, 4338803, 4338804, 4338805, 4338806 Original log message: Adding full bibliography for 4338782--4338806.cif. |
4338791.cif |
| 116380 | 2014-06-11 | cif/ Adding structures of 4338782, 4338783, 4338784, 4338785, 4338786, 4338787, 4338788, 4338789, 4338790, 4338791, 4338792, 4338793, 4338794, 4338795, 4338796, 4338797, 4338798, 4338799, 4338800, 4338801, 4338802, 4338803, 4338804, 4338805, 4338806 via cif-deposit CGI script. |
4338791.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.