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Information card for entry 7211745
Preview
| Coordinates | 7211745.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H37 Cd F6 N20 O9.5 |
|---|---|
| Calculated formula | C39 H37 Cd F6 N20 O9.5 |
| Title of publication | Thiocyanate-induced conformational transformation of a flexible fluconazole ligand in Cd(II) coordination polymers |
| Authors of publication | Ling, Yun; Zhang, Lei; Li, Jing; Fan, Shuan-Shi; Du, Miao |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 604 |
| a | 10.816 ± 0.003 Å |
| b | 15.076 ± 0.004 Å |
| c | 15.098 ± 0.004 Å |
| α | 79.599 ± 0.004° |
| β | 89.568 ± 0.004° |
| γ | 89.695 ± 0.004° |
| Cell volume | 2421.4 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7211745.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 {}' |
7211745.cif |
| 92333 | 2014-01-12 | cif/ Adding structures of 7211744, 7211745, 7211746, 7211747, 7211748, 7211749 via cif-deposit CGI script. |
7211745.cif |
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Users of the data should acknowledge the original authors of the
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