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Information card for entry 7052434
Preview
| Coordinates | 7052434.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H38 Cl3 O2 P2 Re |
|---|---|
| Calculated formula | C36 H28 Cl3 O P2 Re |
| SMILES | [Re]1(Cl)(Cl)(Cl)([P](c2c(cccc2)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1)=O |
| Title of publication | Synthesis, characterization and structural investigation of new rhenium-oxo complexes containing bidentate phosphine ligands: an exploration of chirality and conformation in chelate rings of small and large bite angle ligands |
| Authors of publication | Parr, Maria L.; Perez-Acosta, Carmen; Faller, J. W. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2005 |
| Journal volume | 29 |
| Journal issue | 4 |
| Pages of publication | 613 |
| a | 10.6209 ± 0.0003 Å |
| b | 11.6561 ± 0.0003 Å |
| c | 16.7301 ± 0.0005 Å |
| α | 69.9318 ± 0.0013° |
| β | 85.4535 ± 0.0013° |
| γ | 69.6 ± 0.0013° |
| Cell volume | 1821.48 ± 0.09 Å3 |
| Cell temperature | 173.2 K |
| Ambient diffraction temperature | 173.2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0857 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for all reflections | 0.053 |
| Weighted residual factors for all reflections included in the refinement | 0.046 |
| Goodness-of-fit parameter for all reflections | 1.292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.45 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7052434.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7052434.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052434.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052434.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7052434.cif |
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Users of the data should acknowledge the original authors of the
structural data.