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Information card for entry 2108128
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| Coordinates | 2108128.cif |
|---|---|
| Structure factors | 2108128.hkl |
| Original IUCr paper | HTML |
| Formula | C12 H29 Br2 Ca O15 |
|---|---|
| Calculated formula | C12 H29 Br2 Ca O15 |
| 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 | 16.1449 ± 0.0007 Å |
| b | 7.8881 ± 0.0003 Å |
| c | 11.4702 ± 0.0005 Å |
| α | 90° |
| β | 128.842 ± 0.004° |
| γ | 90° |
| Cell volume | 1137.75 ± 0.1 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 | 0.0406 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
2108128.cif 2108128.hkl |
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Users of the data should acknowledge the original authors of the
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