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Information card for entry 2242489
Preview
| Coordinates | 2242489.cif |
|---|---|
| Structure factors | 2242489.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Bis{[(diphenylphosphanyl)methyl]diphenylphosphanylidene}methane(1+)-κ^3^<i>P</i>,<i>C</i>,<i>P</i>')carbonylchloridohydridoiridium(III) dichloride‒hydrochloric acid‒water (1/2/5.5) |
|---|---|
| Formula | C52 H59 Cl5 Ir O6.5 P4 |
| Calculated formula | C52 H46 Cl5 Ir O6.5 P4 |
| Title of publication | Crystal structure of an iridium(III) complex of the [C(dppm)~2~] PCP pincer ligand system and its conjugate CH acid form |
| Authors of publication | Reitsamer, Christian; Schlapp-Hackl, Inge; Partl, Gabriel; Schuh, Walter; Kopacka, Holger; Wurst, Klaus; Peringer, Paul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 620 - 624 |
| a | 19.7138 ± 0.0002 Å |
| b | 22.7327 ± 0.0002 Å |
| c | 25.312 ± 0.0003 Å |
| α | 90° |
| β | 98.781 ± 0.001° |
| γ | 90° |
| Cell volume | 11210.6 ± 0.2 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207569 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 2242488, 2242489 via cif-deposit CGI script. |
2242489.cif 2242489.hkl |
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Users of the data should acknowledge the original authors of the
structural data.