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Information card for entry 1552897
Preview
| Coordinates | 1552897.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29.23 H15.77 Cl Fe4.36 N32 O7.88 |
|---|---|
| Calculated formula | C29.2368 H15.7664 Cl Fe4.3586 N32 O7.8824 |
| Title of publication | An experimental and computational study of CO<sub>2</sub> adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal-organic frameworks featuring open metal sites. |
| Authors of publication | Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric D.; Hudson, Matthew R.; Flacau, Roxana; Vlaisavljevich, Bess; Long, Jeffrey R.; Brown, Craig M.; Queen, Wendy L. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 20 |
| Pages of publication | 4579 - 4588 |
| a | 18.90048 ± 0.00032 Å |
| b | 18.90048 Å |
| c | 18.90048 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6751.78 ± 0.11 Å3 |
| Cell temperature | 10 K |
| Ambient diffraction temperature | 10 K |
| Number of distinct elements | 6 |
| Space group number | 221 |
| Hermann-Mauguin space group symbol | P m -3 m |
| Hall space group symbol | -P 4 2 3 |
| RFsqd | 0.05084 |
| Goodness-of-fit parameter for all reflections | 1.12 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 2.0775 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227760 (current) | 2019-11-14 | cif/ Adding structures of 1552894, 1552895, 1552896, 1552897, 1552898, 1552899, 1552900, 1552901, 1552902, 1552903, 1552904 via cif-deposit CGI script. |
1552897.cif |
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Users of the data should acknowledge the original authors of the
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