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Information card for entry 7211926
Preview
| Coordinates | 7211926.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H31 Br2 N O2 Pd S2 |
|---|---|
| Calculated formula | C12 H31 Br2 N O2 Pd S2 |
| SMILES | [Pd]12(Br)[S](CC[NH]2CC[S]1CC(C)C)CC(C)C.[Br-].O.O |
| Title of publication | Crystallographic analysis of different water‒halide cluster blends in cationic [(SNS)PdII] pincer complexes |
| Authors of publication | Bai, Shi-Qiang; Quek, Gabriel Y. H.; Koh, Lip Lin; Andy Hor, T. S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 226 |
| a | 5.4127 ± 0.0004 Å |
| b | 13.6387 ± 0.001 Å |
| c | 15.2316 ± 0.0012 Å |
| α | 67.588 ± 0.001° |
| β | 85.211 ± 0.002° |
| γ | 80.964 ± 0.002° |
| Cell volume | 1026.25 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180450 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/19. |
7211926.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 {}' |
7211926.cif |
| 92497 | 2014-01-12 | cif/ Adding structures of 7211923, 7211924, 7211925, 7211926, 7211927 via cif-deposit CGI script. |
7211926.cif |
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Users of the data should acknowledge the original authors of the
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