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Information card for entry 4120775
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| Coordinates | 4120775.cif |
|---|---|
| Structure factors | 4120775.hkl |
| Original paper (by DOI) | HTML |
| Formula | C46 H83 K N2 O7 Si3 U |
|---|---|
| Calculated formula | C46 H83 K N2 O7 Si3 U |
| SMILES | [U]123456789%10%11%12([c]%13([cH]1[cH]2[cH]3[cH]4%13)[Si](C)(C)C)([c]1([Si](C)(C)C)[cH]5[cH]6[cH]7[cH]81)[c]1([cH]9[cH]%10[cH]%11[cH]%121)[Si](C)(C)C.[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O1CCCC1 |
| Title of publication | Identification of the +2 Oxidation State for Uranium in a Crystalline Molecular Complex, [K(2.2.2-Cryptand)][(C5H4SiMe3)3U] |
| Authors of publication | Matthew R. MacDonald; Megan E. Fieser; Jefferson E. Bates; Joseph W. Ziller; Filipp Furche; William J. Evans |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 13310 - 13313 |
| a | 15.9554 ± 0.0014 Å |
| b | 24.433 ± 0.002 Å |
| c | 13.7743 ± 0.0012 Å |
| α | 90° |
| β | 90.7714 ± 0.0011° |
| γ | 90° |
| Cell volume | 5369.3 ± 0.8 Å3 |
| Cell temperature | 88 ± 2 K |
| Ambient diffraction temperature | 88 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0295 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0541 |
| Weighted residual factors for all reflections included in the refinement | 0.0562 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181930 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/12. |
4120775.cif 4120775.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4120775.cif 4120775.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4120775.cif 4120775.hkl |
| 178984 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/07. |
4120775.cif 4120775.hkl |
| 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 {}' |
4120775.cif 4120775.hkl |
| 107629 | 2014-03-20 | hkl/4 Insert experimental data from SHELX-13 generated files for JACS-2013 entries. |
4120775.cif 4120775.hkl |
| 106881 | 2014-03-17 | cif/ Adding structures of 4120775 via cif-deposit CGI script. |
4120775.cif |
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Users of the data should acknowledge the original authors of the
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