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Information card for entry 1540446
Preview
| Coordinates | 1540446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15.31 H11.5 Ca O6 S |
|---|---|
| Calculated formula | C15.311 H11.496 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 | 11.6426 ± 0.0008 Å |
| b | 5.5574 ± 0.0004 Å |
| c | 22.8446 ± 0.0016 Å |
| α | 90° |
| β | 100.681 ± 0.001° |
| γ | 90° |
| Cell volume | 1452.5 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0349 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| 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 | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1540446.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1540446.cif |
| 175934 | 2016-02-05 | cif/ Updating files of 1540441, 1540442, 1540443, 1540444, 1540445, 1540446, 1540447 Original log message: Adding full bibliography for 1540441--1540447.cif. |
1540446.cif |
| 169778 | 2015-10-28 | cif/ Adding structures of 1540441, 1540442, 1540443, 1540444, 1540445, 1540446, 1540447 via cif-deposit CGI script. |
1540446.cif |
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Users of the data should acknowledge the original authors of the
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