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Information card for entry 4340191
Preview
| Coordinates | 4340191.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 N3 O1.5 Pt S3.5 |
|---|---|
| Calculated formula | C22 H22 N3 O1.5 Pt S3.5 |
| SMILES | [Pt]12(S/C(c3[n]2c(ccc3)C(=N\c2ccccc2)\S1)=N\c1ccccc1)[S](=O)(C)C.S(=O)(C)C |
| Title of publication | Thioamide pincer ligands with charge versatility. |
| Authors of publication | Begum, Rowshan Ara; Powell, Douglas; Bowman-James, Kristin |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 3 |
| Pages of publication | 964 - 966 |
| a | 8.5037 ± 0.0017 Å |
| b | 15.649 ± 0.003 Å |
| c | 18.166 ± 0.004 Å |
| α | 78.13 ± 0.03° |
| β | 80.22 ± 0.03° |
| γ | 79.75 ± 0.03° |
| Cell volume | 2305.6 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.134 |
| Residual factor for significantly intense reflections | 0.0817 |
| Weighted residual factors for significantly intense reflections | 0.1395 |
| Weighted residual factors for all reflections included in the refinement | 0.1529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4340191.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4340191.cif |
| 118666 | 2014-06-30 | cif/ Adding structures of 4340189, 4340190, 4340191 via cif-deposit CGI script. |
4340191.cif |
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Users of the data should acknowledge the original authors of the
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