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Information card for entry 4349793
Preview
| Coordinates | 4349793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H79 Er4 N13 O25 |
|---|---|
| Calculated formula | C60 H79 Er4 N13 O25 |
| SMILES | [Er]123456([O]7[Er]89%10%11%12(Oc%13ccc(cc%13C=[N]%11N=C%11[O]8[Er]8%13%14%15([O]([Er]%16%17%18([O]1C(=N[N]5=Cc1c7ccc(c1)C)C(=[N]%17O)C)(Oc1ccc(cc1C=[N]%18N=C([O]2%16)C(=[N]6O)C)C)([O]%14C(=O)[O]4%10)([O]=CN(C)C)[OH]C)c1ccc(cc1C=[N]%15N=C([O]98)C(=[N]%12O)C)C)(OC(=CC(=[O]%13)C)C)[N](=C%11C)O)C)([OH2])[OH2])[O]=C(C)C=C(O3)C.OC.O |
| Title of publication | Luminescence and magnetocaloric effect of Ln4 clusters (Ln = Eu, Gd, Tb, Er) bridged by CO32− deriving from the spontaneous fixation of carbon dioxide in the atmosphere |
| Authors of publication | Chen, Hong-Man; Wang, Wen-Min; Li, Xiao-Qin; Chu, Xiao-Ya; Nie, Yao-Yao; Liu, Zhen; Huang, Shao-Xia; Shen, Hai-Yun; Cui, Jian-Zhong; Gao, Hong-Ling |
| Journal of publication | Inorganic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | 394 |
| a | 29.452 ± 0.002 Å |
| b | 32.301 ± 0.002 Å |
| c | 19.9402 ± 0.0015 Å |
| α | 90° |
| β | 127.72 ± 0.001° |
| γ | 90° |
| Cell volume | 15005.2 ± 1.8 Å3 |
| Cell temperature | 113.15 K |
| Ambient diffraction temperature | 113.15 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0609 |
| Weighted residual factors for all reflections included in the refinement | 0.0638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4349793.cif |
| 235837 | 2019-11-24 | cif/ Adding structures of 4349791, 4349792, 4349793, 4349794 via cif-deposit CGI script. |
4349793.cif |
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Users of the data should acknowledge the original authors of the
structural data.