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Information card for entry 4074578
Preview
| Coordinates | 4074578.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H21 Cl2 N Ru S2 |
|---|---|
| Calculated formula | C13 H21 Cl2 N Ru S2 |
| SMILES | [Ru]12345(SC(=[S]1)N(C)C)(Cl)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
| Title of publication | Highly Oxidized Ruthenium Organometallic Compounds. The Synthesis and One-Electron Electrochemical Oxidation of [Cp*RuIVCl2(S2CR)] (Cp* = η5-C5Me5, R = NMe2, NEt2, OiPr) |
| Authors of publication | Kuan, Seah Ling; Tay, Elaine Phuay Leng; Leong, Weng Kee; Goh, Lai Yoong; Lin, Ching Yeh; Gill, Peter M. W.; Webster, Richard D. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 26 |
| Pages of publication | 6134 |
| a | 8.6825 ± 0.0005 Å |
| b | 11.6053 ± 0.0007 Å |
| c | 17.119 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1724.96 ± 0.18 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.869 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178634 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/45. |
4074578.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). |
4074578.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074578.cif |
| 48459 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4074578, 4074579, 4074580 via cif-deposit CGI script. |
4074578.cif |
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