Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4349813
Preview
| Coordinates | 4349813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C86 H97 Ca4 N5 O31 |
|---|---|
| Calculated formula | C86 H97 Ca4 N5 O31 |
| Title of publication | Selective CO2 adsorption in water-stable alkaline-earth based metal‒organic frameworks |
| Authors of publication | Tang, Yiwen; Kourtellaris, Andreas; Tasiopoulos, Anastasios J.; Teat, Simon J.; Dubbeldam, David; Rothenberg, Gadi; Tanase, Stefania |
| Journal of publication | Inorganic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 541 |
| a | 11.169 ± 0.0006 Å |
| b | 24.2978 ± 0.0013 Å |
| c | 33.4201 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9069.6 ± 0.8 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.7749 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235855 (current) | 2019-11-24 | cif/ Adding structures of 4349811, 4349812, 4349813, 4349814 via cif-deposit CGI script. |
4349813.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.