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Information card for entry 2022100
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| Coordinates | 2022100.cif |
|---|---|
| Structure factors | 2022100.hkl |
| Original IUCr paper | HTML |
| Common name | potassium carnallite |
|---|---|
| Chemical name | Potassium chloride magnesium dichloride hexahydrate |
| Formula | Cl3 H12 K Mg O6 |
| Calculated formula | Cl3 H12 K Mg O6 |
| SMILES | [K+].[Cl-].[Cl-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Cl-] |
| Title of publication | Crystallization of metastable monoclinic carnallite, KCl·MgCl~2~·6H~2~O: missing structural link in the carnallite family |
| Authors of publication | Pannach, Melanie; Paschke, Iris; Schmidt, Horst; Freyer, Daniela; Voigt, Wolfgang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 507 - 512 |
| a | 9.251 ± 0.002 Å |
| b | 9.516 ± 0.002 Å |
| c | 13.217 ± 0.004 Å |
| α | 90° |
| β | 90.06 ± 0.02° |
| γ | 90° |
| Cell volume | 1163.5 ± 0.5 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.206 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251302 (current) | 2020-04-30 | cif/ hkl/ Adding structures of 2022100 via cif-deposit CGI script. |
2022100.cif 2022100.hkl |
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Users of the data should acknowledge the original authors of the
structural data.