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Information card for entry 4329727
Preview
| Coordinates | 4329727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 Na4 O10 S6 U |
|---|---|
| Calculated formula | C8 Na4 O10 S6 U |
| SMILES | [U]123(SS2)(SS1)(SS3)(=O)=O.[Na+].[Na+].[Na+].[Na+].CO.CO.CO.CO.CO.CO.CO.CO |
| Title of publication | Synthesis of a Uranyl Persulfide Complex and Quantum Chemical Studies of Formation and Topologies of Hypothetical Uranyl Persulfide Cage Clusters |
| Authors of publication | Daniel J. Grant; Zhehui Weng; Laurent J. Jouffret; Peter C. Burns; Laura Gagliardi |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 7801 - 7809 |
| a | 10.8617 ± 0.0015 Å |
| b | 11.0392 ± 0.0016 Å |
| c | 13.6334 ± 0.0019 Å |
| α | 83.681 ± 0.002° |
| β | 67.292 ± 0.001° |
| γ | 67.3 ± 0.002° |
| Cell volume | 1389.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.06 |
| Weighted residual factors for all reflections included in the refinement | 0.0618 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4329727.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 {}' |
4329727.cif |
| 78964 | 2013-04-03 | cif/ Adding structures of 4329727 via cif-deposit CGI script. |
4329727.cif |
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Users of the data should acknowledge the original authors of the
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