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Information card for entry 4117780
Preview
| Coordinates | 4117780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C78 H196 K2 Lu2 N6 O18 Si12 |
|---|---|
| Calculated formula | C78 H196 K2 Lu2 N6 O18 Si12 |
| Title of publication | Isolation of (CO)1- and (CO2)1-Radical Complexes of Rare Earths via Ln(NR2)3/K Reduction and [K2(18-crown-6)2]2+ Oligomerization |
| Authors of publication | Ming Fang; Joy H. Farnaby; Joseph W. Ziller; Jefferson E. Bates; Filipp Furche; William J. Evans |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 6064 - 6067 |
| a | 15.399 ± 0.0014 Å |
| b | 15.6526 ± 0.0014 Å |
| c | 15.8991 ± 0.0015 Å |
| α | 61.9215 ± 0.0009° |
| β | 66.376 ± 0.001° |
| γ | 65.6289 ± 0.001° |
| Cell volume | 2976.5 ± 0.5 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 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 | 0.0404 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117780.cif |
| 178948 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/77. |
4117780.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 {}' |
4117780.cif |
| 74905 | 2013-03-05 | cif/ Adding structures of 4117780 via cif-deposit CGI script. |
4117780.cif |
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Users of the data should acknowledge the original authors of the
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