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Information card for entry 4508652
Preview
| Coordinates | 4508652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H59 Cu2 N8 O23.5 S8 |
|---|---|
| Calculated formula | C64 H46 Cu2 N8 O23.5 S8 |
| Title of publication | Diverse Conformation and Extended Structure ofp-Sulfonatothiacalix[4]arene Manipulated by Guest Molecules |
| Authors of publication | Liu, Yu; Guo, Dong-Sheng; Zhang, Heng-Yi; Kang, Shu; Song, Hai-Bin |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 1399 |
| a | 16.464 ± 0.007 Å |
| b | 14.907 ± 0.006 Å |
| c | 31.124 ± 0.013 Å |
| α | 90° |
| β | 105.05 ± 0.009° |
| γ | 90° |
| Cell volume | 7377 ± 5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0852 |
| Residual factor for significantly intense reflections | 0.0758 |
| Weighted residual factors for significantly intense reflections | 0.2164 |
| Weighted residual factors for all reflections included in the refinement | 0.2262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
4508652.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 {}' |
4508652.cif |
| 96828 | 2014-01-29 | cif/ Adding structures of 4508652, 4508653, 4508654 via cif-deposit CGI script. |
4508652.cif |
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Users of the data should acknowledge the original authors of the
structural data.