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Information card for entry 4319944
Preview
| Coordinates | 4319944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H18 Cl2 Fe N6 O S12 |
|---|---|
| Calculated formula | C25.98 H18 Cl2 Fe N6 O1.02 S12 |
| Title of publication | Hybrid Molecular Materials Based upon Organic π-Electron Donors and Metal Complexes. Radical Salts of Bis(ethylenethia)tetrathiafulvalene (BET-TTF) with the Octahedral Anions Hexacyanoferrate(III) and Nitroprusside. The First Kappa Phase in the BET-TTF Family |
| Authors of publication | Miguel Clemente-León; Eugenio Coronado; José R. Galán-Mascarós; Carlos Giménez-Saiz; Carlos J. Gómez-García; Elisabet Ribera; José Vidal-Gancedo; Concepció Rovira; E. Canadell; Vladimir Laukhin |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 3526 - 3533 |
| a | 16.237 ± 0.006 Å |
| b | 18.097 ± 0.008 Å |
| c | 12.663 ± 0.007 Å |
| α | 90° |
| β | 106.016 ± 0.009° |
| γ | 90° |
| Cell volume | 3576 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.4742 |
| Residual factor for significantly intense reflections | 0.086 |
| Weighted residual factors for significantly intense reflections | 0.2091 |
| Weighted residual factors for all reflections included in the refinement | 0.3897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.783 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4319944.cif |
| 179279 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/99. |
4319944.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 {}' |
4319944.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4319944.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4319944.cif |
| 16749 | 2011-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4319944 via cif-deposit CGI script. |
4319944.cif |
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Users of the data should acknowledge the original authors of the
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