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Information card for entry 2021542
Preview
| Coordinates | 2021542.cif |
|---|---|
| Structure factors | 2021542.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[erbium(III)-μ~2~-(benzene-1,2-dicarboxylato)-μ~2~-[2-(2,2':6',2''-terpyridin-4'-yl)benzoato]] monohydrate] |
|---|---|
| Formula | C30 H20 Er N3 O7 |
| Calculated formula | C30 H18 Er N3 O7 |
| SMILES | [Er]12345(OC(=O)c6ccccc6C(O5)=O)[n]5ccccc5c5[n]1c(c1[n]2cccc1)cc(c5)c1ccccc1C(=[O]1)O[Er]12567([n]1ccccc1c1[n]5c(c5[n]2cccc5)cc(c1)c1ccccc1C(=[O]3)O4)OC(=O)c1ccccc1C(O6)=[O][Er]12345(OC(=O)c6ccccc6C(O5)=[O]7)[n]5ccccc5c5[n]1c(c1[n]2cccc1)cc(c5)c1ccccc1C(=[O]1)O[Er]1256([n]1ccccc1c1[n]5c(c5[n]2cccc5)cc(c1)c1ccccc1C(=[O]3)O4)OC(=O)c1ccccc1C(O6)=O.O.O.O.O |
| Title of publication | Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxylate and aromatic dicarboxylate ligands |
| Authors of publication | Bai, Chao; Liu, Bin; Hu, Huai-Ming; Li, Jin-Dian; Wang, Xiaofang; Xue, Ganglin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 422 - 432 |
| a | 10.7193 ± 0.0018 Å |
| b | 11.6076 ± 0.0019 Å |
| c | 12.511 ± 0.003 Å |
| α | 102.958 ± 0.004° |
| β | 110.528 ± 0.003° |
| γ | 106.984 ± 0.002° |
| Cell volume | 1298.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214914 (current) | 2019-05-03 | cif/ Updating files of 2021540, 2021541, 2021542, 2021543, 2021544, 2021545, 2021546, 2021547, 2021548, 2021549 Original log message: Adding full bibliography for 2021540--2021549.cif. |
2021542.cif 2021542.hkl |
| 214249 | 2019-03-21 | cif/ hkl/ Adding structures of 2021540, 2021541, 2021542, 2021543, 2021544, 2021545, 2021546, 2021547, 2021548, 2021549 via cif-deposit CGI script. |
2021542.cif 2021542.hkl |
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Users of the data should acknowledge the original authors of the
structural data.