Information card for entry 2021626

Structure parameters

• Chemical name: Poly[[diaquatris[μ-1,2-bis(pyridin-4-yl)ethylene-κ^2^<i>N</i>:<i>N</i>']bis{μ-5-[(2-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^5^}nickel(II)] dimethylformamide disolvate hexahydrate]
• Formula: C74 H80 N8 Ni2 O24
• Calculated formula: C74 H80 N8 Ni2 O24
• Title of publication: Killing two birds with one stone: 2D+2D→3D parallel stacking and 3D self-penetrating structures in one reaction and their crystal-to-crystal transformation
• Authors of publication: Mi, Xiuna; Sheng, Dafei; Wang, Suna; Lu, Jing; Yang, Lu; Zhou, Zhen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 11.503 ± 0.0009 Å
• b: 16.4391 ± 0.0014 Å
• c: 20.5549 ± 0.0018 Å
• α: 90°
• β: 101.816 ± 0.002°
• γ: 90°
• Cell volume: 3804.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes