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Information card for entry 4501599
Preview
| Coordinates | 4501599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H34 Cd N8 O20 S2 |
|---|---|
| Calculated formula | C40 H34 Cd N8 O20 S2 |
| SMILES | c1c[n](ccc1c1nnc(o1)c1ccncc1)[Cd](OS(=O)(=O)c1cc(cc(c1)C(=O)O)C(=O)O)([OH2])([n]1ccc(cc1)c1nnc(c2ccncc2)o1)(OS(=O)(=O)c1cc(cc(c1)C(=O)O)C(=O)O)[OH2].O.O |
| Title of publication | Supramolecular Coordination Complexes with 5-Sulfoisophthalic Acid and 2,5-Bipyridyl-1,3,4-Oxadiazole: Specific Sensitivity to Acidity for Cd(II) Species |
| Authors of publication | Li, Cheng-Peng; Yu, Qian; Chen, Jing; Du, Miao |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 2650 |
| a | 7.5981 ± 0.0005 Å |
| b | 8.0697 ± 0.0005 Å |
| c | 19.6183 ± 0.0013 Å |
| α | 83.022 ± 0.001° |
| β | 86.303 ± 0.001° |
| γ | 67.154 ± 0.001° |
| Cell volume | 1100.11 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0282 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.0649 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179546 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/15. |
4501599.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 {}' |
4501599.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501599.cif |
| 35985 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501596, 4501597, 4501598, 4501599, 4501600, 4501601, 4501602, 4501603 via cif-deposit CGI script. |
4501599.cif |
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Users of the data should acknowledge the original authors of the
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