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Information card for entry 4338555
Preview
| Coordinates | 4338555.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H36 Cl2 F12 N2 P2 Ru2 S8 |
|---|---|
| Calculated formula | C20 H36 Cl2 F12 N2 P2 Ru2 S8 |
| Title of publication | Mixed Valence Creutz‒Taube Ion Analogues Incorporating Thiacrowns: Synthesis, Structure, Physical Properties, and Computational Studies |
| Authors of publication | Adams, Harry; Costa, Paulo J.; Newell, Mike; Vickers, Steven J.; Ward, Michael D.; Félix, Vítor; Thomas, Jim A. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Journal issue | 12 |
| Pages of publication | 5584 - 5584 |
| a | 21.286 ± 0.002 Å |
| b | 21.286 ± 0.002 Å |
| c | 9.5157 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4311.5 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 137 |
| Hermann-Mauguin space group symbol | P 42/n m c :2 |
| Hall space group symbol | -P 4ac 2a |
| Residual factor for all reflections | 0.0962 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1852 |
| Weighted residual factors for all reflections included in the refinement | 0.2008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209992 (current) | 2018-08-20 | cif/4/ Udpating bibliography in entries 4302400-4302402, 4338554-4338556. Marking entries 4302400-4302402 as duplicates of entries 4338555, 4338556, 4338554. |
4338555.cif |
| 179488 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/85. |
4338555.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4338555.cif |
| 114746 | 2014-05-29 | cif/ Adding structures of 4338555 via cif-deposit CGI script. |
4338555.cif |
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