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Information card for entry 4072453
Preview
| Coordinates | 4072453.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H35 Cl2 Ir N P S3 |
|---|---|
| Calculated formula | C22 H35 Cl2 Ir N P S3 |
| SMILES | [Ir]1234(SC(=S)Nc5ccc(cc5)C)(S)([P](C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.ClCCl |
| Title of publication | Reactions of (η5-C5Me5)Ir(PMe3)(SH)2and (η5-C5Me5)Ir(PMe3)(SH)(H) with Thionylaniline (PhNSO) to Give Novel Iridium S3O and S2O Complexes |
| Authors of publication | Shaver, Alan; El Mouatassim, Bouchra; Mortini, Florent; Bélanger-Gariépy, Francine; Lough, Alan |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 17 |
| Pages of publication | 4229 |
| a | 8.8659 ± 0.0008 Å |
| b | 12.3044 ± 0.001 Å |
| c | 13.2239 ± 0.0011 Å |
| α | 79.312 ± 0.005° |
| β | 83.152 ± 0.006° |
| γ | 81.035 ± 0.006° |
| Cell volume | 1394.2 ± 0.2 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 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 | 0.03 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178613 (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 4/07/24. |
4072453.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 {}' |
4072453.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4072453.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072453.cif |
| 45821 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4072453 via cif-deposit CGI script. |
4072453.cif |
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Users of the data should acknowledge the original authors of the
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