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Information card for entry 4334251
Preview
| Coordinates | 4334251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H42 N U |
|---|---|
| Calculated formula | C28 H42 N U |
| Title of publication | Density Functional Theory and X-ray Analysis of the Structural Variability in η5,η5,η1-Tris(ring) Rare Earth/Actinide Tetramethylpyrrolyl Complexes, (C5Me5)2M(NC4Me4) |
| Authors of publication | Christopher L. Webster; Jefferson E. Bates; Ming Fang; Joseph W. Ziller; Filipp Furche; William J. Evans |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 3565 - 3572 |
| a | 9.2609 ± 0.0005 Å |
| b | 23.1295 ± 0.0013 Å |
| c | 24.0518 ± 0.0014 Å |
| α | 92.4453 ± 0.0007° |
| β | 95.9564 ± 0.0007° |
| γ | 95.5524 ± 0.0006° |
| Cell volume | 5092.8 ± 0.5 Å3 |
| Cell temperature | 88 ± 2 K |
| Ambient diffraction temperature | 88 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0558 |
| Weighted residual factors for all reflections included in the refinement | 0.0587 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179445 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/42. |
4334251.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 {}' |
4334251.cif |
| 100068 | 2014-02-04 | cif/ Adding structures of 4334251 via cif-deposit CGI script. |
4334251.cif |
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Users of the data should acknowledge the original authors of the
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