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Information card for entry 7017219
Preview
| Coordinates | 7017219.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H40 Br2 N4 O Pd2 S2 |
|---|---|
| Calculated formula | C31 H40 Br2 N4 O Pd2 S2 |
| SMILES | [Pd]12([S](CCN3C=4N(C=C3)c3c(cc(cc3C)C)C)[Pd]4(Br)[S]1CCN1C=2N(C=C1)c1c(cc(cc1C)C)C)Br.O=C(C)C |
| Title of publication | Syntheses and characterizations of thiolato-functionalized N-heterocyclic carbene Pd(ii) complexes with normal and mesoionic binding modes. |
| Authors of publication | Yuan, Dan; Huynh, Han Vinh |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 44 |
| Pages of publication | 11698 - 11703 |
| a | 17.718 ± 0.002 Å |
| b | 12.449 ± 0.0018 Å |
| c | 15.964 ± 0.002 Å |
| α | 90° |
| β | 103.858 ± 0.003° |
| γ | 90° |
| Cell volume | 3418.7 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0596 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179876 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/72. |
7017219.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7017219.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017219.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017219.cif |
| 31274 | 2011-12-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7017219, 7017220, 7017221 via cif-deposit CGI script. |
7017219.cif |
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Users of the data should acknowledge the original authors of the
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