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Information card for entry 7237118
Preview
| Coordinates | 7237118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H73.92 Na3.96 O47.96 S6 Zr6 |
|---|---|
| Calculated formula | C78 H73.92 Na3.96 O47.96 S6 Zr6 |
| SMILES | [Zr]12345678([O]9[Zr]%10%11%12%13%14%15([OH]1)([OH][Zr]1%16%17%18%199(OC(=[O]2)c2cc(S(=O)(=O)[O-])c(OCCOc9c(S(=O)(=O)[O-])cc(cc9)C9=[O][Zr]%20%21%22%23%24%25%26(OC(=[O][Zr]%27%28%29%30%31%32(OC(=[O][Zr]%33%34%35%36(O9)([O]%20%27)([OH]%28)([cH]9[cH]%33[cH]%35[cH]%36[cH]%349)[OH]%22)c9cc(S(=O)(=O)[O-])c(OCCOc%20c(S(=O)(=O)[O-])cc(cc%20)C(=[O]%15)O1)cc9)([OH]%21)[cH]1[cH]%29[cH]%31[cH]%32[cH]%301)c1cc(S(=O)(=O)[O-])c(OCCOc9c(S(=O)(=O)[O-])cc(cc9)C(=[O]7)O%10)cc1)[cH]1[cH]%23[cH]%25[cH]%26[cH]%241)cc2)([OH]8)[cH]1[cH]%16[cH]%18[cH]%19[cH]%171)[cH]1[cH]%11[cH]%13[cH]%14[cH]%121)[cH]1[cH]3[cH]5[cH]6[cH]41.O.O.O.O.[Na+].[Na+].[Na+].[Na+] |
| Title of publication | Robust multifunctional Zr-based metal‒organic polyhedra for high proton conductivity and selective CO2 capture |
| Authors of publication | Xing, Wen-Hao; Li, Hai-Yang; Dong, Xi-Yan; Zang, Shuang-Quan |
| Journal of publication | Journal of Materials Chemistry A |
| Year of publication | 2018 |
| Journal volume | 6 |
| Journal issue | 17 |
| Pages of publication | 7724 |
| a | 16.2679 ± 0.0002 Å |
| b | 16.2679 ± 0.0002 Å |
| c | 84.1291 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 19281.5 ± 0.4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237430 (current) | 2019-11-24 | cif/ Adding structures of 7237118 via cif-deposit CGI script. |
7237118.cif |
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Users of the data should acknowledge the original authors of the
structural data.