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Information card for entry 2022574
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| Coordinates | 2022574.cif |
|---|---|
| Structure factors | 2022574.hkl |
| Original IUCr paper | HTML |
| Common name | Barium dicalcium hexakis(propanoate) |
|---|---|
| Chemical name | Poly[hexakis-μ-propanoato-bariumdicalcium] |
| Formula | C18 H30 Ba Ca2 O12 |
| Calculated formula | C18 H30.0012 Ba Ca2 O12 |
| Title of publication | Low-temperature phases of dicalcium barium hexakis(propanoate) |
| Authors of publication | Fábry, Jan; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 11 |
| Pages of publication | 683 - 690 |
| a | 12.3585 ± 0.0006 Å |
| b | 12.6 ± 0.0006 Å |
| c | 18.0846 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2816.1 ± 0.2 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.0612 |
| Goodness-of-fit parameter for significantly intense reflections | 1.69 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.65 |
| 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 |
|---|---|---|---|
| 273081 (current) | 2022-02-22 | cif/ hkl/ Adding structures of 2022573, 2022574 via cif-deposit CGI script. |
2022574.cif 2022574.hkl |
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Users of the data should acknowledge the original authors of the
structural data.