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Information card for entry 2107617
Preview
| Coordinates | 2107617.cif |
|---|---|
| Structure factors | 2107617.hkl |
| Original paper (by DOI) | HTML |
| Formula | C6 H12 Cl2 O Pd S2 |
|---|---|
| Calculated formula | C6 H12 Cl2 O Pd S2 |
| SMILES | [Pd]1([S]2CC[S]1CCOCC2)(Cl)Cl |
| Title of publication | High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex |
| Authors of publication | Tidey, Jeremiah P.; Wong, Henry L. S.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 357 - 371 |
| a | 6.977 ± 0.0002 Å |
| b | 11.2898 ± 0.0003 Å |
| c | 13.3041 ± 0.0004 Å |
| α | 90° |
| β | 96.687 ± 0.003° |
| γ | 90° |
| Cell volume | 1040.82 ± 0.05 Å3 |
| Cell temperature | 99 ± 13 K |
| Ambient diffraction temperature | 99 ± 13 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0195 |
| Residual factor for significantly intense reflections | 0.019 |
| Weighted residual factors for significantly intense reflections | 0.0494 |
| Weighted residual factors for all reflections included in the refinement | 0.0498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
2107617.cif 2107617.hkl |
| 183118 | 2016-05-28 | cif/ hkl/ Adding structures of 2107541, 2107542, 2107543, 2107544, 2107545, 2107546, 2107547, 2107548, 2107549, 2107550, 2107551, 2107552, 2107553, 2107554, 2107555, 2107556, 2107557, 2107558, 2107559, 2107560, 2107561, 2107562, 2107563, 2107564, 2107565, 2107566, 2107567, 2107568, 2107569, 2107570, 2107571, 2107572, 2107573, 2107574, 2107575, 2107576, 2107577, 2107578, 2107579, 2107580, 2107581, 2107582, 2107583, 2107584, 2107585, 2107586, 2107587, 2107588, 2107589, 2107590, 2107591, 2107592, 2107593, 2107594, 2107595, 2107596, 2107597, 2107598, 2107599, 2107600, 2107601, 2107602, 2107603, 2107604, 2107605, 2107606, 2107607, 2107608, 2107609, 2107610, 2107611, 2107612, 2107613, 2107614, 2107615, 2107616, 2107617, 2107618, 2107619, 2107620, 2107621 via cif-deposit CGI script. |
2107617.cif 2107617.hkl |
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Users of the data should acknowledge the original authors of the
structural data.