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Information card for entry 2018950
Preview
| Coordinates | 2018950.cif |
|---|---|
| Structure factors | 2018950.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-dichlorido-bis{bis[2-(5-benzylsulfonyl)-3-fluoro-2-(pyridin-2-yl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^]iridium(III)} toluene monosolvate |
|---|---|
| Formula | C79 H60 Cl2 F4 Ir2 N4 O8 S4 |
| Calculated formula | C72 H52 Cl2 F4 Ir2 N4 O8 S4 |
| SMILES | O=S(=O)(c1cc2c(c3[n](cccc3)[Ir]342([n]2ccccc2c2c3cc(S(=O)(=O)Cc3ccccc3)cc2F)[Cl][Ir]23([n]5ccccc5c5c2cc(S(=O)(=O)Cc2ccccc2)cc5F)([n]2ccccc2c2c3cc(S(=O)(=O)Cc3ccccc3)cc2F)[Cl]4)c(c1)F)Cc1ccccc1 |
| Title of publication | The correct assignment of stereochemistry in di-μ-dichlorido-bis{bis[2-(5-benzylsulfonyl)-3-fluoro-2-(pyridin-2-yl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^]iridium(III)} toluene monosolvate |
| Authors of publication | Mesto, Ernesto; Scordari, Fernando; Lacalamita, Maria; De Cola, Luisa; Ragni, Roberta; Farinola, Gianluca Maria |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | 480 - 482 |
| a | 13.5049 ± 0.0004 Å |
| b | 14.3144 ± 0.0005 Å |
| c | 19.677 ± 0.0006 Å |
| α | 89.772 ± 0.002° |
| β | 78.954 ± 0.002° |
| γ | 74.262 ± 0.002° |
| Cell volume | 3588.8 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0948 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for all reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.0455 |
| Weighted residual factors for all reflections included in the refinement | 0.0426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1381 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018950.cif 2018950.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018950.cif 2018950.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. |
2018950.cif 2018950.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018950.cif 2018950.hkl |
| 86476 | 2013-07-11 | cif/ Adding structures of 2018950 via cif-deposit CGI script. |
2018950.cif |
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Users of the data should acknowledge the original authors of the
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