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Information card for entry 4505110
Preview
| Coordinates | 4505110.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | TTF(CH2OH)4, Re6S5Cl9, 0.5CH3CN |
|---|---|
| Chemical name | [TTF(CH2OH)4][Re6S5Cl9](CH3CN)0.5 |
| Formula | C11 H13.5 Cl9 N0.5 O4 Re6 S9 |
| Calculated formula | C11 H12 Cl9 N0.5 O4 Re6 S9 |
| Title of publication | Hydrogen Bonds in Radical Cation Salts of TTF(CH2OH)4: First Complete Series with the Octahedral Rhenium Cluster Anions [Re6S8-nCl6+n]n-4(n= 0, 1, 2, 3) |
| Authors of publication | Perruchas, Sandrine; Boubekeur, Kamal; Batail, Patrick |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 1585 |
| a | 8.8407 ± 0.0008 Å |
| b | 13.6353 ± 0.0013 Å |
| c | 14.5467 ± 0.0015 Å |
| α | 79.118 ± 0.012° |
| β | 82.433 ± 0.012° |
| γ | 88.411 ± 0.011° |
| Cell volume | 1707 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0687 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4505110.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 {}' |
4505110.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505110.cif |
| 50169 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505109, 4505110, 4505111, 4505112, 4505113, 4505114 via cif-deposit CGI script. |
4505110.cif |
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Users of the data should acknowledge the original authors of the
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