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Information card for entry 2108833
Preview
| Coordinates | 2108833.cif |
|---|---|
| Structure factors | 2108833.hkl |
| Original paper (by DOI) | HTML |
| Formula | C12 H28 Br2 Ca O12 |
|---|---|
| Calculated formula | C12 H28 Br2 Ca O12 |
| Title of publication | Crystal structure or chemical composition of salt‒sugar-based metal‒organic frameworks: what are the nonlinear optical properties due to? |
| Authors of publication | Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Beccari, Fabio; Canepa, Carlo; Cariati, Elena; Cioci, Alma; Lo Presti, Leonardo |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 4 |
| a | 7.5022 ± 0.0004 Å |
| b | 14.2259 ± 0.0006 Å |
| c | 10.4517 ± 0.0006 Å |
| α | 90° |
| β | 109.931 ± 0.006° |
| γ | 90° |
| Cell volume | 1048.65 ± 0.1 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0713 |
| Weighted residual factors for all reflections included in the refinement | 0.0764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267320 (current) | 2021-07-07 | cif/ hkl/ Adding structures of 2108833, 2108834 via cif-deposit CGI script. |
2108833.cif 2108833.hkl |
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Users of the data should acknowledge the original authors of the
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