Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4003191
Preview
| Coordinates | 4003191.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H6 O6 Sc |
|---|---|
| Calculated formula | C12 H6 O6 Sc |
| Title of publication | Pore Shape Modification of a Microporous Metal‒Organic Framework Using High Pressure: Accessing a New Phase with Oversized Guest Molecules |
| Authors of publication | McKellar, Scott C.; Sotelo, Jorge; Greenaway, Alex; Mowat, John P. S.; Kvam, Odin; Morrison, Carole A.; Wright, Paul A.; Moggach, Stephen A. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2016 |
| Journal volume | 28 |
| Journal issue | 2 |
| Pages of publication | 466 |
| a | 8.7442 ± 0.0006 Å |
| b | 20.7536 ± 0.0014 Å |
| c | 34.333 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6230.5 ± 0.7 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 70 |
| Hermann-Mauguin space group symbol | F d d d :2 |
| Hall space group symbol | -F 2uv 2vw |
| Residual factor for all reflections | 0.1568 |
| Residual factor for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections | 0.3313 |
| Weighted residual factors for significantly intense reflections | 0.3159 |
| Weighted residual factors for all reflections included in the refinement | 0.3313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0478 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231424 (current) | 2019-11-22 | cif/ Adding structures of 4003191, 4003192, 4003193, 4003194, 4003195, 4003196, 4003197, 4003198, 4003199, 4003200, 4003201, 4003202, 4003203 via cif-deposit CGI script. |
4003191.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.