Information card for entry 7207577

Structure parameters

• Formula: C17.5 H22 Ba N0 O11 S
• Calculated formula: C17.5 H22 Ba 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: 6.3032 ± 0.0007 Å
• b: 13.0543 ± 0.0014 Å
• c: 13.9108 ± 0.0015 Å
• α: 76.742 ± 0.001°
• β: 86.683 ± 0.001°
• γ: 83.306 ± 0.001°
• Cell volume: 1106 ± 0.2 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: 0.0246
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No