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Information card for entry 2237667
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| Coordinates | 2237667.cif |
|---|---|
| Structure factors | 2237667.hkl |
| Original IUCr paper | HTML |
| Common name | 822 [Ir(Tp^Me2^)(=C(Me)-Ph-O-)Cl].CHCl~3~ |
|---|---|
| Chemical name | Chlorido[1-(2-oxidophenyl)ethylidene][tris(3,5-dimethylpyrazol-1-yl)hydroborato]iridium(III) chloroform monosolvate |
| Formula | C24 H30 B Cl4 Ir N6 O |
| Calculated formula | C24 H30 B Cl4 Ir N6 O |
| SMILES | [Ir]123(Cl)([n]4n([BH](n5[n]1c(C)cc5C)n1[n]2c(C)cc1C)c(cc4C)C)Oc1ccccc1C=3C.C(Cl)(Cl)Cl |
| Title of publication | Chlorido[1-(2-oxidophenyl)ethylidene][tris(3,5-dimethylpyrazol-1-yl)hydroborato]iridium(III) chloroform monosolvate |
| Authors of publication | Santos, Laura L.; Paneque, Margarita; Mereiter, Kurt |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | m224 - m225 |
| a | 10.1271 ± 0.0004 Å |
| b | 19.1711 ± 0.0008 Å |
| c | 14.3154 ± 0.0006 Å |
| α | 90° |
| β | 91.956 ± 0.002° |
| γ | 90° |
| Cell volume | 2777.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0342 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0678 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181298 (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 2/23/76. |
2237667.cif 2237667.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237667.cif 2237667.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237667.cif 2237667.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237667.cif 2237667.hkl |
| 85413 | 2013-05-07 | cif/ Adding structures of 2237667 via cif-deposit CGI script. |
2237667.cif |
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Users of the data should acknowledge the original authors of the
structural data.