Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4000993
Preview
| Coordinates | 4000993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (MeEDO-TTF)2ReO4 |
|---|---|
| Chemical name | bis-4,5-ethylenedioxy-4'-methyltetrathiafulvalene-perrhenate |
| Formula | C18 H16 O8 Re S8 |
| Calculated formula | C18 O7.96 Re S8 |
| SMILES | O=[Re](=O)(=O)[O-].CC1=CSC(S1)=C1SC2=C(S1)OCCO2.CC1=CSC(S1)=C1SC2=C(S1)OCCO2 |
| Title of publication | Prediction of the Electronic Structure via Molecular Stacking Mode of Radical Cation Salts Based on Asymmetric Donor Molecule MeEDO-TTF |
| Authors of publication | Shao, Xiangfeng; Yoshida, Yukihiro; Nakano, Yoshiaki; Yamochi, Hideki; Sakata, Masafumi; Maesato, Mitsuhiko; Otsuka, Akihiro; Saito, Gunzi; Koshihara, Shin-ya |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2009 |
| Journal volume | 21 |
| Journal issue | 6 |
| Pages of publication | 1085 |
| a | 7.302 ± 0.0007 Å |
| b | 12.531 ± 0.0016 Å |
| c | 14.911 ± 0.0018 Å |
| α | 70.475 ± 0.006° |
| β | 82.402 ± 0.007° |
| γ | 89.078 ± 0.007° |
| Cell volume | 1274.1 ± 0.3 Å3 |
| Cell temperature | 260 ± 0.2 K |
| Ambient diffraction temperature | 260 ± 0.2 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 | 0.0677 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1483 |
| Weighted residual factors for all reflections included in the refinement | 0.1551 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4000993.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 {}' |
4000993.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4000993.cif |
| 38869 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4000991, 4000992, 4000993, 4000994, 4000995, 4000996, 4000997, 4000998 via cif-deposit CGI script. |
4000993.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.