Information card for entry 4507946

Structure parameters

• Formula: Al2 B8 Ba4 Br3 Na O18
• Calculated formula: Al2 B8 Ba4 Br3 Na O18
• Title of publication: Effect of Rigid Units on the Symmetry of the Framework: Design and Synthesis of Centrosymmetric NaBa4(B5O9)2F2Cl and Noncentrosymmetric NaBa4(AlB4O9)2Br3
• Authors of publication: Yu, Hongwei; Pan, Shilie; Wu, Hongping; Yang, Zhihua; Dong, Lingyun; Su, Xin; Zhang, Bingbing; Li, Hongyi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3514
• a: 12.144 ± 0.005 Å
• b: 12.144 ± 0.005 Å
• c: 6.824 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1006.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 102
• Hermann-Mauguin space group symbol: P 42 n m
• Hall space group symbol: P 4n -2n
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No