Information card for entry 7205476

Structure parameters

• Formula: C18 H16 Ba N3 O7 S
• Calculated formula: C18 H16 Ba N3 O7 S
• Title of publication: An unprecedented (5,12)-connected 3D self-penetrating metal‒organic framework based on dinuclear barium clusters as building blocks
• Authors of publication: Xiao, Dongrong; Chen, Haiyan; Zhang, Guangju; Sun, Dianzhen; He, Jianghong; Yuan, Ruo; Wang, Enbo
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 433
• a: 5.9593 ± 0.0012 Å
• b: 13.522 ± 0.003 Å
• c: 13.599 ± 0.003 Å
• α: 114.71 ± 0.03°
• β: 93.33 ± 0.03°
• γ: 93.88 ± 0.03°
• Cell volume: 988.7 ± 0.4 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: 0.0199
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No