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Information card for entry 4106906
Preview
| Coordinates | 4106906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H45 Cl2 Co N5 S2 |
|---|---|
| Calculated formula | C36 H45 Cl2 Co N5 S2 |
| Title of publication | Single-Molecule Magnet Behavior with a Single Metal Center Enhanced through Peripheral Ligand Modifications |
| Authors of publication | Titel Jurca; Ahmed Farghal; Po-Heng Lin; Ilia Korobkov; Muralee Murugesu; Darrin S. Richeson |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 15814 - 15817 |
| a | 21.258 ± 0.005 Å |
| b | 9.278 ± 0.002 Å |
| c | 19.752 ± 0.005 Å |
| α | 90° |
| β | 92.684 ± 0.009° |
| γ | 90° |
| Cell volume | 3891.4 ± 1.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0982 |
| Residual factor for significantly intense reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.1714 |
| Weighted residual factors for all reflections included in the refinement | 0.1879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178815 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/69. |
4106906.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 {}' |
4106906.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106906.cif |
| 54420 | 2012-04-26 | cif/ Adding structures of 4106906 via cif-deposit CGI script. |
4106906.cif |
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Users of the data should acknowledge the original authors of the
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