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Information card for entry 4000025
Preview
| Coordinates | 4000025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis(ethylenedithio)tetrathiafulvalenium pentafluorothiomethylsulfonate |
|---|---|
| Formula | C21 H18 F5 O3 S18 |
| Calculated formula | C21 H18 F5 O3 S18 |
| SMILES | C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.[O-]S(=O)(=O)CS(F)(F)(F)(F)F |
| Title of publication | Comparison of the Crystal and Electronic Structures of Three 2:1 Salts of the Organic Donor Molecule BEDT-TTF with Pentafluorothiomethylsulfonate Anions SF~5~CH~2~SO~3~^-^, SF~5~CHFSO~3~^-^, and SF~5~CF~2~SO~3~^-^ |
| Authors of publication | Ward, Brian H.; Schlueter, John A.; Geiser, Urs; Wang, H. Hau; Morales, Emilio; Parakka, James P.; Thomas, Seddon Y.; Williams, Jack M.; Nixon, Paul G.; Winter, R. W.; Gard, Gary L.; Koo, H.-J.; Whangbo, M.-H. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2000 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 343 - 351 |
| a | 8.8052 ± 0.0002 Å |
| b | 11.7986 ± 0.0002 Å |
| c | 17.7276 ± 0.0003 Å |
| α | 75.884 ± 0.001° |
| β | 86.163 ± 0.001° |
| γ | 77.333 ± 0.001° |
| Cell volume | 1742.44 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for all reflections | 0.1474 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Goodness-of-fit parameter for all reflections | 0.963 |
| Goodness-of-fit parameter for significantly intense reflections | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178359 (current) | 2016-03-19 | cif/4/00/ (antanas@kurmis) Adding full bibliography and additional information from the original publication for entry 4000025, 4000026, 4000027. |
4000025.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4000025.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4000025.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. |
4000025.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. |
4000025.cif |
| 79 | 2008-02-01 | Corrected 10 more CIF files. The entry 4100296.cif, however, seems to have serious data problems (see data-problems.txt). From 'data-problems.txt': 4100296.cif !!! Apparently confused data, merged two different structures from JACS, some data discarded and mixed up. NB: There were more structures with multiple tags, detected by Lena. Apparently, data from JACS 2005 were deposited with a buggy version of a cif parser and need to be redeposited. |
4000025.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/' |
4000025.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4000025.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. |
4000025.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) |
4000025.cif |
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