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Information card for entry 2021637
Preview
| Coordinates | 2021637.cif |
|---|---|
| Structure factors | 2021637.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-Bipyridine-1,1'-diium diaquabis(μ~2~-pyridine-2,6-dicarboxylato)tetrakis(pyridine-2,6-dicarboxylato)bis[4-(pyridin-4-yl)pyridinium]cobalt(II)diterbium(III) octahydrate |
|---|---|
| Formula | C72 H82 Co N12 O42 Tb2 |
| Calculated formula | C72 H82 Co N12 O42 Tb2 |
| SMILES | [Tb]123456(OC(=O)c7[n]4c(ccc7)C(=O)O1)(OC(=O)c1[n]5c(ccc1)C(=O)O2)OC(=O)c1[n]6c(C(=[O]3)O[Co]([OH2])(OC2=[O][Tb]34567(OC(=O)c8[n]5c(ccc8)C(=O)O3)(OC(=O)c3[n]6c(ccc3)C(=O)O4)OC(=O)c3[n]7c2ccc3)([OH2])([n]2ccc(cc2)c2cc[nH+]cc2)[n]2ccc(cc2)c2cc[nH+]cc2)ccc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[nH+]1ccc(cc1)c1cc[nH+]cc1 |
| Title of publication | Synthesis and characterization of two isostructural 3<i>d</i>‒4<i>f</i> coordination compounds based on pyridine-2,6-dicarboxylic acid and 4,4'-bipyridine |
| Authors of publication | Han, Lizhi; Jin, Longyi; Wang, Enbo; Su, Zhongmin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 11.8977 ± 0.0006 Å |
| b | 12.649 ± 0.0006 Å |
| c | 14.8487 ± 0.0008 Å |
| α | 98.518 ± 0.001° |
| β | 99.901 ± 0.001° |
| γ | 102.715 ± 0.001° |
| Cell volume | 2106.78 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.02 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0281 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215347 (current) | 2019-05-21 | cif/ hkl/ Adding structures of 2021636, 2021637 via cif-deposit CGI script. |
2021637.cif 2021637.hkl |
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