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Information card for entry 2108616
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| Coordinates | 2108616.cif |
|---|---|
| Structure factors | 2108616.hkl |
| Original paper (by DOI) | HTML |
| Formula | Ca2 H14 O23 P2 U3 |
|---|---|
| Calculated formula | Ca2 H14 O23 P2 U3 |
| Title of publication | Hydrogen bonding in the crystal structure of phurcalite, Ca~2~[(UO~2~)~3~O~2~(PO~4~)~2~]·7H~2~O: single-crystal X-ray study and TORQUE calculations |
| Authors of publication | Plášil, Jakub; Kiefer, Boris; Ghazisaeed, Seyedat; Philippo, Simon |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 3 |
| a | 17.3785 ± 0.0009 Å |
| b | 15.9864 ± 0.0008 Å |
| c | 13.5477 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3763.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 5 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0803 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0647 |
| Weighted residual factors for all reflections included in the refinement | 0.0742 |
| Goodness-of-fit parameter for significantly intense reflections | 1.31 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.22 |
| 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 |
|---|---|---|---|
| 252370 (current) | 2020-05-27 | cif/ hkl/ Adding structures of 2108616 via cif-deposit CGI script. |
2108616.cif 2108616.hkl |
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