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Information card for entry 4000021
Preview
| Coordinates | 4000021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Bis(EDT)ethane |
|---|---|
| Chemical name | 1,2-bis(3',4'-(ethylendithio)-tetrathiafulvalen-3-yl)ethane |
| Formula | C18 H14 S12 |
| Calculated formula | C18 H14 S12 |
| SMILES | C1CSC2=C(S1)SC(=C1SC=C(S1)CCC1=CSC(=C3SC4=C(S3)SCCS4)S1)S2 |
| Title of publication | Mixed-Valence, Layered, Cation Radical Salts of the Ethane-Bridged Dimeric Tetrathiafulvalene [(EDT-TTF‒CH~2^‒^~)~2~^•+^][X^-^][THF]~0.5~, X^-^ = FeCl~4~^-^, GaCl~4~^-^ |
| Authors of publication | Mézière, Cécile; Fourmigué, Marc; Canadell, Enric; Clérac, Rodolphe; Bechgaard, Klaus; Auban-Senzier, Pascale |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2000 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 2250 - 2256 |
| a | 11.6493 ± 0.0014 Å |
| b | 9.5395 ± 0.0014 Å |
| c | 21.751 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2417.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.3571 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for all reflections | 0.1133 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Goodness-of-fit parameter for all reflections | 0.914 |
| Goodness-of-fit parameter for significantly intense reflections | 1.157 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178342 (current) | 2016-03-19 | cif/4/00/ (antanas@kurmis) Adding full bibliography and additional information from the original publication for entries 4000021, 4000022, 4000023. |
4000021.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4000021.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4000021.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4000021.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4000021.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4000021.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4000021.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4000021.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4000021.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4000021.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4000021.cif |
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