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Information card for entry 4304786
Preview
| Coordinates | 4304786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Fluoride Vanadium edge bridged double cubane |
|---|---|
| Chemical name | tetrakis(n-ethylammonium) bis(μ~4~-sulfido)-hexakis(μ~3~-sulfido)-tetrafluoro-bis(hydrotris(pyrazolyl) borato)-hexa-iron-di-vanadium acetonitrile solvate dihydrate |
| Formula | C66 H130 B2 F4 Fe6 N24 O3 S8 V2 |
| Calculated formula | C33 H22 B F2 Fe3 N12 O2 S4 V |
| Title of publication | VFe3S4 Single and Double Cubane Clusters: Synthesis, Structures, and Dependence of Redox Potentials and Electron Distribution on Ligation and Heterometal |
| Authors of publication | Thomas A. Scott; R. H. Holm |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 3426 - 3432 |
| a | 14.743 ± 0.002 Å |
| b | 29.397 ± 0.004 Å |
| c | 11.0978 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4809.8 ± 1.1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 58 |
| Hermann-Mauguin space group symbol | P n n m |
| Hall space group symbol | -P 2 2n |
| Residual factor for all reflections | 0.0861 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1755 |
| Weighted residual factors for all reflections included in the refinement | 0.1934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179085 (current) | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/47. |
4304786.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4304786.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4304786.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' ) & |
4304786.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. |
4304786.cif |
| 1163 | 2010-05-11 | cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition. | 4304786.cif |
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