Information card for entry 2022382

Structure parameters

• Chemical name: Poly[[di-μ-aqua-diaqua(dimethylformamide)[μ~7~-5,5'-methylenebis(2,4,6-trimethylbenzene-1,3-dicarboxylato)]dibarium(II)] trihydrate]
• Formula: C26 H41 Ba2 N O16
• Calculated formula: C26 H39 Ba2 N O16
• Title of publication: Novel Ba^2+^ and Pb^2+^ metal‒organic frameworks based on a semi-rigid tetracarboxylic acid: syntheses, structures, topologies and luminescence properties
• Authors of publication: Sun, Yanwen; Chen, Zhen; Wang, Xiaozhong; Wang, Lei; Yang, Xue; Liang, Xiaoting; Fan, Shuangshuang; Zhang, Peiran
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 291 - 298
• a: 15.826 ± 0.004 Å
• b: 13.033 ± 0.003 Å
• c: 16.03 ± 0.004 Å
• α: 90°
• β: 93.074 ± 0.004°
• γ: 90°
• Cell volume: 3301.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes