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Information card for entry 7027725
Preview
| Coordinates | 7027725.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H70 N2 O11 U |
|---|---|
| Calculated formula | C45 H57 N2 O11 U |
| Title of publication | An unprecedented trigonal coordination geometry for the uranyl ion in its complex with p-tert-butylhexahomotrioxacalix[3]arene |
| Authors of publication | Thuéry, Pierre; Nierlich, Martine; Masci, Bernardo; Asfari, Zouhair; Vicens, Jacques |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 18 |
| Pages of publication | 3151 |
| a | 16.481 ± 0.002 Å |
| b | 14.2749 ± 0.0015 Å |
| c | 20.314 ± 0.002 Å |
| α | 90° |
| β | 90.02 ± 0.003° |
| γ | 90° |
| Cell volume | 4779.2 ± 0.9 Å3 |
| Cell temperature | 270 ± 2 K |
| Ambient diffraction temperature | 270 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1606 |
| Residual factor for significantly intense reflections | 0.0744 |
| Weighted residual factors for significantly intense reflections | 0.1528 |
| Weighted residual factors for all reflections included in the refinement | 0.1891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179983 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/77. |
7027725.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 {}' |
7027725.cif |
| 95679 | 2014-01-28 | cif/ Adding structures of 7027724, 7027725 via cif-deposit CGI script. |
7027725.cif |
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Users of the data should acknowledge the original authors of the
structural data.