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Information card for entry 4072018
Preview
| Coordinates | 4072018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H20 Cl3 Cr N4 S |
|---|---|
| Calculated formula | C13 H20 Cl3 Cr N4 S |
| SMILES | [Cr]12(Cl)(Cl)(Cl)[n]3n(c(cc3C)C)C(n3[n]1c(cc3C)C)C[S]2C |
| Title of publication | Highly Selective Chromium(III) Ethylene Trimerization Catalysts with [NON] and [NSN] Heteroscorpionate Ligands |
| Authors of publication | Zhang, Jun; Braunstein, Pierre; Hor, T. S. Andy |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 17 |
| Pages of publication | 4277 |
| a | 9.233 ± 0.0013 Å |
| b | 12.9405 ± 0.0019 Å |
| c | 14.769 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1764.6 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178609 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/20. |
4072018.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 {}' |
4072018.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072018.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072018.cif |
| 44176 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072018, 4072019 via cif-deposit CGI script. |
4072018.cif |
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Users of the data should acknowledge the original authors of the
structural data.