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Information card for entry 4074303
Preview
| Coordinates | 4074303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 03012a |
|---|---|
| Formula | C20 H18 Cr |
| Calculated formula | C20 H18 Cr |
| SMILES | [Cr]12345678([c]9([cH]1[cH]2[c]13cccc[c]491)C)[c]1([cH]5[cH]6[c]27cccc[c]812)C |
| Title of publication | High-Spin and Spin-Crossover Behavior in Monomethylated Bis(indenyl)chromium(II) Complexes |
| Authors of publication | Meredith, M. Brett; Crisp, Jeffrey A.; Brady, Erik D.; Hanusa, Timothy P.; Yee, Gordon T.; Brooks, Neil R.; Kucera, Benjamin E.; Young, Victor G. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 21 |
| Pages of publication | 4945 |
| a | 12.438 ± 0.004 Å |
| b | 9.792 ± 0.003 Å |
| c | 12.739 ± 0.004 Å |
| α | 90° |
| β | 96.179 ± 0.005° |
| γ | 90° |
| Cell volume | 1542.5 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1324 |
| Weighted residual factors for all reflections included in the refinement | 0.1432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178632 (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 4/07/43. |
4074303.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 {}' |
4074303.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074303.cif |
| 48298 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4074303 via cif-deposit CGI script. |
4074303.cif |
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Users of the data should acknowledge the original authors of the
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