Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108129
Preview
| Coordinates | 2108129.cif |
|---|---|
| Structure factors | 2108129.hkl |
| Original paper (by DOI) | HTML |
| Formula | C12 H29 Br2 O15 Sr |
|---|---|
| Calculated formula | C12 H29 Br2 O15 Sr |
| Title of publication | Synthesis, structure and non-linear optical properties of new isostructural β-<small>D</small>-fructopyranose alkaline halide metal‒organic frameworks: a theoretical and an experimental study |
| Authors of publication | Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Canepa, Carlo; Mortati, Leonardo; Sassi, Maria Paola |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 737 - 743 |
| a | 16.439 ± 0.0012 Å |
| b | 8.024 ± 0.0005 Å |
| c | 11.1931 ± 0.0008 Å |
| α | 90° |
| β | 128.142 ± 0.007° |
| γ | 90° |
| Cell volume | 1161.2 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.0805 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199399 (current) | 2017-07-29 | cif/ hkl/ Adding structures of 2108128, 2108129 via cif-deposit CGI script. |
2108129.cif 2108129.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.