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Information card for entry 4113151
Preview
| Coordinates | 4113151.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H73 U2 |
|---|---|
| Calculated formula | C49 H73 U2 |
| Title of publication | Structure, Reactivity, and Density Functional Theory Analysis of the Six-Electron Reductant, [(C5Me5)2U]2(μ-η6:η6-C6H6), Synthesized via a New Mode of (C5Me5)3M Reactivity |
| Authors of publication | William J. Evans; Stosh A. Kozimor; Joseph W. Ziller; Nikolas Kaltsoyannis |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 14533 - 14547 |
| a | 17.3074 ± 0.0016 Å |
| b | 10.7815 ± 0.001 Å |
| c | 23.129 ± 0.002 Å |
| α | 90° |
| β | 94.617 ± 0.002° |
| γ | 90° |
| Cell volume | 4301.9 ± 0.7 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0925 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.165 |
| Weighted residual factors for all reflections included in the refinement | 0.191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178902 (current) | 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 4/11/31. |
4113151.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 {}' |
4113151.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113151.cif |
| 65572 | 2012-09-05 | cif/ Adding structures of 4113151 via cif-deposit CGI script. |
4113151.cif |
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