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Information card for entry 2022437
Preview
| Coordinates | 2022437.cif |
|---|---|
| Structure factors | 2022437.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexa-μ~2~-azido-di-μ~3~-chlorido-hexa-μ~2~-hydroxido-di-μ~3~-oxido-hexakis(pentamethylcyclopentadienyl)hexathorium‒diethyl ether‒tetrahydrofuran (1/0.56/1.44) |
|---|---|
| Formula | C68 H113.12 Cl2 N18 O10 Th6 |
| Calculated formula | C67.28 H111.12 Cl2 N18 O9.28 Th6 |
| Title of publication | Crystal structure of [Th3(Cp*)3(O)(OH)3]2Cl2(N3)6: a discrete molecular capsule built from multinuclear organothorium cluster cations |
| Authors of publication | Kelley, Steven P.; Rungthanaphatsophon, Pokpong; Walensky, Justin R. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| a | 17.6783 ± 0.0014 Å |
| b | 17.2647 ± 0.0014 Å |
| c | 16.383 ± 0.002 Å |
| α | 90° |
| β | 121.867 ± 0.003° |
| γ | 90° |
| Cell volume | 4246.6 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0529 |
| Weighted residual factors for all reflections included in the refinement | 0.0563 |
| 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 | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269047 (current) | 2021-09-08 | cif/ hkl/ Adding structures of 2022437 via cif-deposit CGI script. |
2022437.cif 2022437.hkl |
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Users of the data should acknowledge the original authors of the
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