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Information card for entry 4064973
Preview
| Coordinates | 4064973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H46 Al2 Cl2 Cr N S2 |
|---|---|
| Calculated formula | C22 H46 Al2 Cl2 Cr N S2 |
| SMILES | [Cr]12([Cl][Al](C)(C)C)([Cl][Al](C)(C)C)([n]3c(cccc3C[S]2C(C)(C)C)C[S]1C(C)(C)C)C |
| Title of publication | Isolation of a Self-Activating Ethylene Trimerization Catalyst of a Cr-SNS System |
| Authors of publication | Albahily, Khalid; Shaikh, Yacoob; Ahmed, Zeeshan; Korobkov, Ilia; Gambarotta, Sandro; Duchateau, Robbert |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 15 |
| Pages of publication | 4159 |
| a | 9.2413 ± 0.0011 Å |
| b | 18.245 ± 0.002 Å |
| c | 21.31 ± 0.003 Å |
| α | 112.897 ± 0.002° |
| β | 100.925 ± 0.002° |
| γ | 90.513 ± 0.002° |
| Cell volume | 3236.3 ± 0.7 Å3 |
| Cell temperature | 211 ± 2 K |
| Ambient diffraction temperature | 211 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1033 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.1847 |
| Weighted residual factors for all reflections included in the refinement | 0.2055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178543 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/49. |
4064973.cif |
| 132563 | 2015-02-28 | cif/ (antanas@koala.ibt.lt) Removed trailing "===END===" strings from values of '_refine_diff_density_rms' tag for 87 CIFs in range 4. |
4064973.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 {}' |
4064973.cif |
| 103932 | 2014-03-08 | cif/4 Fixing Z values and formulae for several entries |
4064973.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064973.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064973.cif |
| 33119 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064970, 4064971, 4064972, 4064973 via cif-deposit CGI script. |
4064973.cif |
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