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Information card for entry 7009312
Preview
| Coordinates | 7009312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H22 Cl2 Zr |
|---|---|
| Calculated formula | C33 H22 Cl2 Zr |
| SMILES | [Zr]123456789(Cl)(Cl)[c]%10([c]%111c(ccc[c]2%11[c]13cccc[c]4%101)C)c1c2ccccc2ccc1[c]15[cH]9[c]28[c]7([cH]61)cccc2 |
| Title of publication | Enantiospecific synthesis of a planar chiral fluorenylzirconium ansa-metallocene: synthesis and structures of [1-(9-fluorenyl)- and [1-(1-methyl-9-fluorenyl)-2-(2-indenyl)naphthalene]zirconium dichloride |
| Authors of publication | Baker, Robert W.; Foulkes, Michael A.; Turner, Peter |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 4 |
| Pages of publication | 431 |
| a | 20.802 ± 0.005 Å |
| b | 29.313 ± 0.009 Å |
| c | 8.312 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5068 ± 4 Å3 |
| Cell temperature | 294.2 K |
| Ambient diffraction temperature | 294.2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Goodness-of-fit parameter for all reflections | 2.145 |
| Goodness-of-fit parameter for significantly intense reflections | 2.145 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209482 (current) | 2018-08-08 | cif/7/ Correcting the data name order in the GEOM_TORSION loop in entries 7009312, 7009313, 7010294, 7010699, 7010700, 7010847, 7011101, 7011102, 7011635, 7012317, 7051243, 7150262, 7150263, 7150403, 7150517, 7151158, 7203878, 7204350, 7204351. |
7009312.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7009312.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7009312.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" |
7009312.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7009312.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7009312.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7009312.cif |
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