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Information card for entry 2103104
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| Coordinates | 2103104.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | [Bis(ethylenedithio)tetrathiafulvalene] tetrathiocyanatokalium mercury 2:1 |
|---|---|
| Formula | C24 H20 Hg K N4 S20 |
| Calculated formula | C24 Hg K N4 S20.026 |
| Title of publication | Crystal and electronic structure of a new metallic modification of (ET)~2~[KHg(NCS)~4~] |
| Authors of publication | Kazheva, Olga; Canadell, Enric; Aleksandrov, Grigorii; Kushch, Nataliya; Dyachenko, Oleg |
| Journal of publication | Acta Crystallographica, Section B |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 2 |
| Pages of publication | 471 - 476 |
| a | 6.648 ± 0.001 Å |
| b | 14.888 ± 0.003 Å |
| c | 20.38 ± 0.004 Å |
| α | 86.2 ± 0.03° |
| β | 86.02 ± 0.03° |
| γ | 81 ± 0.03° |
| Cell volume | 1984.3 ± 0.6 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.804 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2103104.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. |
2103104.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
2103104.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" |
2103104.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2103104.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2103104.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. |
2103104.cif |
| 361 | 2008-04-19 | Adding files from the Acta-Cryst-B-2002-03/ deposition. |
2103104.cif |
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