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Information card for entry 1540447
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Coordinates | 1540447.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14.72 H9.79 Ca O6 S |
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Calculated formula | C14.716 H9.79 Ca O6 S |
Title of publication | Direct structural evidence of commensurate-to-incommensurate transition of hydrocarbon adsorption in a microporous metal organic framework |
Authors of publication | Banerjee, Debasis; Wang, Hao; Gong, Qihan; Plonka, Anna M.; Jagiello, Jacek; Wu, Haohan; Woerner, William R.; Emge, Thomas J.; Olson, David H.; Parise, John B.; Li, Jing |
Journal of publication | Chem. Sci. |
Year of publication | 2016 |
Journal volume | 7 |
Journal issue | 1 |
Pages of publication | 759 |
a | 11.6884 ± 0.0005 Å |
b | 5.5643 ± 0.0002 Å |
c | 22.8159 ± 0.001 Å |
α | 90° |
β | 100.691 ± 0.004° |
γ | 90° |
Cell volume | 1458.14 ± 0.11 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 5 |
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 | 0.0437 |
Residual factor for significantly intense reflections | 0.0346 |
Weighted residual factors for significantly intense reflections | 0.0806 |
Weighted residual factors for all reflections included in the refinement | 0.0858 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1540447.html
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Users of the data should acknowledge the original authors of the
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