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Information card for entry 4069514
Preview
| Coordinates | 4069514.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H29 Al Cl2 Cr N5 |
|---|---|
| Calculated formula | C21 H29 Al Cl2 Cr N5 |
| SMILES | [Cr]1234([Cl][Al]([N]3(CC(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)Cc1ccccc41)(C)C)Cl |
| Title of publication | Crystallographic Revelation of the Role of AlMe3(in MAO) in Cr [NNN] Pyrazolyl Catalyzed Ethylene Trimerization |
| Authors of publication | Zhang, Jun; Li, Aifang; Hor, T. S. Andy |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 10 |
| Pages of publication | 2935 |
| a | 18.2839 ± 0.0012 Å |
| b | 8.996 ± 0.0006 Å |
| c | 14.6015 ± 0.001 Å |
| α | 90° |
| β | 99.425 ± 0.002° |
| γ | 90° |
| Cell volume | 2369.3 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0935 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.1841 |
| Weighted residual factors for all reflections included in the refinement | 0.1971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178584 (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 4/06/95. |
4069514.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 {}' |
4069514.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069514.cif |
| 40312 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069514 via cif-deposit CGI script. |
4069514.cif |
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Users of the data should acknowledge the original authors of the
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