Information card for entry 7062386

Structure parameters

• Formula: H4 Li2 N O8 Rb S2
• Calculated formula: H4 Li2 N O8 Rb S2
• Title of publication: Tetrahedron-based deep-ultraviolet nonlinear optical crystal with optimized KBe2BO3F2-like structure and disordered cations
• Authors of publication: Xu, Junxin; Sha, Hongyuan; Shang, Yanran; Wang, Zujian; Su, Rongbing; He, Chao; Yang, Xiaoming; Long, Xifa
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 16
• Pages of publication: 7521 - 7526
• a: 8.751 ± 0.004 Å
• b: 9.112 ± 0.004 Å
• c: 5.291 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 421.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No