Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4003604
Preview
| Coordinates | 4003604.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H68 Cl2 N2 O22 S3 Zr6 |
|---|---|
| Calculated formula | C66 H68 Cl2 N2 O22 S3 Zr6 |
| Title of publication | Ligand-Based Phase Control in Porous Zirconium Coordination Cages |
| Authors of publication | Gosselin, Eric J.; Decker, Gerald E.; McNichols, Brett W.; Baumann, James E.; Yap, Glenn P. A.; Sellinger, Alan; Bloch, Eric D. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2020 |
| a | 39.7702 ± 0.0012 Å |
| b | 22.4499 ± 0.0007 Å |
| c | 10.8784 ± 0.0003 Å |
| α | 90° |
| β | 90.483 ± 0.002° |
| γ | 90° |
| Cell volume | 9712.3 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1418 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253522 (current) | 2020-06-28 | cif/ Adding structures of 4003604 via cif-deposit CGI script. |
4003604.cif |
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.