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Information card for entry 2236268
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| Coordinates | 2236268.cif |
|---|---|
| Structure factors | 2236268.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tricarbonylbis(triphenylphosphane-κ<i>P</i>)iridium(I) hexafluoridophosphate methanol monosolvate |
|---|---|
| Formula | C40 H34 F6 Ir O4 P3 |
| Calculated formula | C40 H34 F6 Ir O4 P3 |
| SMILES | C(#[O])[Ir](C#[O])(C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.CO.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Tricarbonylbis(triphenylphosphane-κ<i>P</i>)iridium(I) hexafluoridophosphate methanol monosolvate |
| Authors of publication | Engelbrecht, Ilana; Visser, Hendrik G.; Roodt, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1187 - m1188 |
| a | 16.487 ± 0.005 Å |
| b | 13.571 ± 0.004 Å |
| c | 20.903 ± 0.005 Å |
| α | 90° |
| β | 125.297 ± 0.005° |
| γ | 90° |
| Cell volume | 3817.2 ± 1.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0225 |
| Residual factor for significantly intense reflections | 0.0188 |
| Weighted residual factors for all reflections included in the refinement | 0.0441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/62. |
2236268.cif 2236268.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2236268.cif 2236268.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236268.cif 2236268.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236268.cif 2236268.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236268.cif 2236268.hkl |
| 69837 | 2012-12-21 | cif/ Adding structures of 2236268 via cif-deposit CGI script. |
2236268.cif |
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Users of the data should acknowledge the original authors of the
structural data.