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Information card for entry 4123913
Preview
| Coordinates | 4123913.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H52 Cd6.5 Cl5 N40 O6 |
|---|---|
| Calculated formula | C96 H52 Cd6.5 Cl5 N40 O6 |
| Title of publication | A Reversible Crystallinity-Preserving Phase Transition in Metal-Organic Frameworks: Discovery, Mechanistic Studies, and Potential Applications. |
| Authors of publication | Liu, Dahuan; Liu, Tian-Fu; Chen, Ying-Pin; Zou, Lanfang; Feng, Dawei; Wang, Kecheng; Zhang, Qiang; Yuan, Shuai; Zhong, Chongli; Zhou, Hong-Cai |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 24 |
| Pages of publication | 7740 - 7746 |
| a | 27.809 ± 0.003 Å |
| b | 27.809 ± 0.003 Å |
| c | 20.6 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 15931 ± 3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 127 |
| Hermann-Mauguin space group symbol | P 4/m b m |
| Hall space group symbol | -P 4 2ab |
| Residual factor for all reflections | 0.1645 |
| Residual factor for significantly intense reflections | 0.101 |
| Weighted residual factors for significantly intense reflections | 0.2325 |
| Weighted residual factors for all reflections included in the refinement | 0.2479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
4123913.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. |
4123913.cif |
| 140029 | 2015-07-04 | cif/ Adding structures of 4123913 via cif-deposit CGI script. |
4123913.cif |
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Users of the data should acknowledge the original authors of the
structural data.