Information card for entry 7044059

Structure parameters

• Formula: B3 Cd5 Cl O9
• Calculated formula: B3 Cd5 Cl O9
• Title of publication: Experimental and ab Initio Studies of Cd5(BO3)3Cl: the First Cadmium Borate Chlorine with isolated BO3 groups
• Authors of publication: Song, YunXia; Luo, Min; Liang, Fei; Lin, Chensheng; Ye, Ning; Yan, Guiyang; Lin, Zheshuai
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.172 ± 0.005 Å
• b: 16.061 ± 0.009 Å
• c: 3.4741 ± 0.0019 Å
• α: 90°
• β: 99.294 ± 0.008°
• γ: 90°
• Cell volume: 450 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.0146
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No