Information card for entry 2023339

Structure parameters

• Chemical name: Poly[[μ-aqua-diaqua{μ~4~-2,2'-[terephthaloylbis(azanediyl)]diacetato}barium(II)] dihydrate]
• Formula: C12 H20 Ba N2 O11
• Calculated formula: C12 H20 Ba N2 O11
• Title of publication: A twofold interpenetrated three-dimensional barium(II) metal–organic framework constructed from 2,2′-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure, dihydrogen bonding and spectroscopic properties
• Authors of publication: Zhao, Xin-Yi; Yu, Hai-Yan; Zhang, Hong-Tao
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 43 - 53
• a: 6.813 ± 0.004 Å
• b: 8.058 ± 0.004 Å
• c: 16.011 ± 0.009 Å
• α: 101.781 ± 0.007°
• β: 91.365 ± 0.007°
• γ: 92.345 ± 0.007°
• Cell volume: 859.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes