Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108529
Preview
| Coordinates | 2108529.cif |
|---|---|
| Structure factors | 2108529.hkl |
| Original IUCr paper | HTML |
| Formula | C39 H31.4 Cu2 N5 O12.7 S2 |
|---|---|
| Calculated formula | C39 H31.4 Cu2 N5 O12.7 S2 |
| Title of publication | Two topologically different 3D Cu^II^ metal‒organic frameworks assembled from the same ligands: control of reaction conditions |
| Authors of publication | Zhang, Shunlin; Gao, Sheng; Wang, Xin; He, Xin; Zhao, Jing; Zhu, Dunru |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 11.1292 ± 0.0009 Å |
| b | 18.8549 ± 0.0014 Å |
| c | 19.3898 ± 0.0014 Å |
| α | 90° |
| β | 99.51 ± 0.002° |
| γ | 90° |
| Cell volume | 4012.8 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227864 (current) | 2019-11-15 | cif/ hkl/ Adding structures of 2108529, 2108530 via cif-deposit CGI script. |
2108529.cif 2108529.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.