Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2107542
Preview
| Coordinates | 2107542.cif |
|---|---|
| Structure factors | 2107542.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 | 8.479 ± 0.013 Å |
| b | 12.163 ± 0.002 Å |
| c | 10.311 ± 0.008 Å |
| α | 90° |
| β | 105.08 ± 0.13° |
| γ | 90° |
| Cell volume | 1026.8 ± 1.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 K |
| Cell measurement pressure | 100 kPa |
| 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 | 0.0794 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2107542.cif 2107542.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.