Information card for entry 2021822

Structure parameters

• Formula: Cl2 H12 Mg O6
• Calculated formula: Cl2 Mg O6
• SMILES: [Cl-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Cl-]
• Title of publication: Crystal structure of a high-pressure phase of magnesium chloride hexahydrate determined by <i>in-situ</i> X-ray and neutron diffraction methods
• Authors of publication: Yamashita, Keishiro; Komatsu, Kazuki; Hattori, Takanori; Machida, Shinichi; Kagi, Hiroyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• a: 5.7639 ± 0.0014 Å
• b: 5.9218 ± 0.0002 Å
• c: 5.9806 ± 0.0012 Å
• α: 84.68 ± 0.04°
• β: 86.72 ± 0.06°
• γ: 70.99 ± 0.04°
• Cell volume: 192.09 ± 0.08 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes