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Information card for entry 2107613
Preview
| Coordinates | 2107613.cif |
|---|---|
| Structure factors | 2107613.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 | 7.0235 ± 0.0003 Å |
| b | 11.4057 ± 0.0005 Å |
| c | 13.3987 ± 0.0006 Å |
| α | 90° |
| β | 96.708 ± 0.004° |
| γ | 90° |
| Cell volume | 1065.99 ± 0.08 Å3 |
| Cell temperature | 290 ± 0.1 K |
| Ambient diffraction temperature | 290 ± 0.1 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 | 0.0231 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0589 |
| Weighted residual factors for all reflections included in the refinement | 0.0593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183118 (current) | 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. |
2107613.cif 2107613.hkl |
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Users of the data should acknowledge the original authors of the
structural data.