Information card for entry 7207579

Structure parameters

• Formula: C16.5 H21.5 Ba N O11 S
• Calculated formula: C16.5 H21.5 Ba N O11 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: 6.3003 ± 0.0002 Å
• b: 14.0098 ± 0.0004 Å
• c: 14.6389 ± 0.0004 Å
• α: 64.98 ± 0.001°
• β: 89.644 ± 0.001°
• γ: 89.075 ± 0.001°
• Cell volume: 1170.71 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0259
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No