Information card for entry 7207580

Structure parameters

• Formula: C17 H18.5 Ba F O10.25 S
• Calculated formula: C17 H18.5 Ba F O10.25 S
• Title of publication: Guest-induced expanding and shrinking porous modulation based on interdigitated metal‒organic frameworks constructed by 4,4′-sulfonyldibenzoate and barium ions
• Authors of publication: Xiao, Dongrong; Chen, Haiyan; Sun, Dianzhen; He, Jianghong; Yan, Shiwei; Yang, Juan; Wang, Xin; Yuan, Ruo; Wang, Enbo
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2849
• a: 6.273 ± 0.0013 Å
• b: 13.638 ± 0.003 Å
• c: 14.194 ± 0.003 Å
• α: 70.26 ± 0.03°
• β: 89.06 ± 0.03°
• γ: 80.07 ± 0.03°
• Cell volume: 1124.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.2543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No