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Information card for entry 1548041
Preview
| Coordinates | 1548041.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H8 Ca Kr0.15 O6 S |
|---|---|
| Calculated formula | C14 H8 Ca Kr0.1496 O6 S |
| Title of publication | Metal-organic framework with optimally selective xenon adsorption and separation |
| Authors of publication | Debasis Banerjee; Cory M. Simon; Anna M. Plonka; Radha K. Motkuri; Jian Liu; Xianyin Chen; Berend Smit; John B. Parise; Maciej Haranczyk; Praveen K. Thallapally |
| Journal of publication | Nature Communications |
| Year of publication | 2016 |
| Journal volume | 7 |
| Pages of publication | 11831 |
| a | 11.8819 ± 0.0003 Å |
| b | 5.5555 ± 0.0001 Å |
| c | 22.6411 ± 0.0005 Å |
| α | 90° |
| β | 101.302 ± 0.002° |
| γ | 90° |
| Cell volume | 1465.55 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203166 (current) | 2017-11-14 | cif/ Adding structures of 1548041 via cif-deposit CGI script. |
1548041.cif |
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