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Information card for entry 4309988
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| Coordinates | 4309988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (Pentamethylcyclopentadienyl)(pyridine-1-methylimino- 2-thiolato)iridium(III) Iodide |
|---|---|
| Formula | C16 H22 I Ir N2 S |
| Calculated formula | C16 H22 I Ir N2 S |
| SMILES | [Ir]12345([S]=c6n(N1C)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[I-] |
| Title of publication | Structure and Reactivity of a Pyridine-1-imido-2-thiolato Complex of Iridium(III), Cp*Ir(1-N-2-Spy), Generated by Photolysis of the (Azido)(pyridine-2-thiolato) Complex, Cp*Ir(2-Spy)(N3) |
| Authors of publication | Yusuke Sekioka; Sumio Kaizaki; James M. Mayer; Takayoshi Suzuki |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 8173 - 8175 |
| a | 7.1 ± 0.007 Å |
| b | 10.183 ± 0.011 Å |
| c | 12.694 ± 0.013 Å |
| α | 88.28 ± 0.03° |
| β | 87.04 ± 0.03° |
| γ | 84.64 ± 0.02° |
| Cell volume | 912.2 ± 1.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179137 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/99. |
4309988.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309988.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309988.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309988.cif |
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Users of the data should acknowledge the original authors of the
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