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Information card for entry 7009661
Preview
| Coordinates | 7009661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H15 I3 S |
|---|---|
| Calculated formula | C6 H15 I3 S |
| Title of publication | A vibrational spectroscopic, structural and quantum chemical study of the triiodide ion |
| Authors of publication | Svensson, Per H.; Kloo, Lars |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 14 |
| Pages of publication | 2449 |
| a | 9.894 ± 0.002 Å |
| b | 13.846 ± 0.003 Å |
| c | 19.856 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2720.1 ± 1.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.0735 |
| Goodness-of-fit parameter for significantly intense reflections | 2.559 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKalpha |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7009661.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7009661.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7009661.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7009661.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7009661.cif |
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Users of the data should acknowledge the original authors of the
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