Information card for entry 7218405

Structure parameters

• Formula: K O11 P V2
• Calculated formula: K O11 P V2
• Title of publication: Influence of the cation size on the second harmonic generation response of chiral A(VO2)2(PO4)·3H2O (A = K+, NH4+and Rb+)
• Authors of publication: Gautier, R.; Auguste, S.; Clevers, S.; Dupray, V.; Coquerel, G.; Le Fur, E.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 10902
• a: 7.1203 ± 0.0001 Å
• b: 10.1782 ± 0.0002 Å
• c: 12.3477 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 894.86 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0292
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No