Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7018266
Preview
| Coordinates | 7018266.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H30 Cu N2 S2 |
|---|---|
| Calculated formula | C38 H30 Cu N2 S2 |
| SMILES | [Cu]123SC(Cc4[n]2c(ccc4)c2[n]3c(ccc2)CC(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | A copper thiolate centre for electron transfer: mononuclear vs. dinuclear complexes. |
| Authors of publication | Gennari, Marcello; Pécaut, Jacques; Collomb, Marie-Noëlle; Duboc, Carole |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 11 |
| Pages of publication | 3130 - 3133 |
| a | 9.109 ± 0.002 Å |
| b | 12.802 ± 0.003 Å |
| c | 13.188 ± 0.002 Å |
| α | 88.37 ± 0.01° |
| β | 76.9 ± 0.02° |
| γ | 84.81 ± 0.02° |
| Cell volume | 1491.7 ± 0.5 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0941 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections | 0.0711 |
| Weighted residual factors for all reflections included in the refinement | 0.0672 |
| Goodness-of-fit parameter for all reflections | 1.93 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.93 |
| 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. |
7018266.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 {}' |
7018266.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018266.cif |
| 37704 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018266, 7018267 via cif-deposit CGI script. |
7018266.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.