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Information card for entry 4075171
Preview
| Coordinates | 4075171.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H112 Na2 O18 S8 U |
|---|---|
| Calculated formula | C64 H112 Na2 O18 S8 U |
| Title of publication | Investigation of the Dithiolene Ligand Conformation in Analogous U(IV)/U(V) Complexes: X-ray Diffraction and Density Functional Theory Analysis of the U···(CC) Interaction |
| Authors of publication | Belkhiri, Lotfi; Arliguie, Thérèse; Thuéry, Pierre; Fourmigué, Marc; Boucekkine, Abdou; Ephritikhine, Michel |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 11 |
| Pages of publication | 2782 |
| a | 17.362 ± 0.001 Å |
| b | 17.266 ± 0.001 Å |
| c | 25.304 ± 0.0015 Å |
| α | 90° |
| β | 91.72 ± 0.004° |
| γ | 90° |
| Cell volume | 7582 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178640 (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 4/07/51. |
4075171.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 {}' |
4075171.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075171.cif |
| 49096 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075171 via cif-deposit CGI script. |
4075171.cif |
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