Information card for entry 2021625

Structure parameters

• Chemical name: Poly[[aqua[μ-1,2-bis(pyridin-4-yl)ethylene-κ^2^<i>N</i>:<i>N</i>']{μ-5-[(2-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^}nickel(II)] dimethylformamide hemisolvate monohydrate]
• Formula: C29.5 H27.5 N2.5 Ni O9.5
• Calculated formula: C29.5 H27.5 N2.5 Ni O9.5
• 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: 10.27 ± 0.0008 Å
• b: 11.9701 ± 0.0009 Å
• c: 12.5459 ± 0.0011 Å
• α: 90.821 ± 0.001°
• β: 91.089 ± 0.001°
• γ: 92.278 ± 0.002°
• Cell volume: 1540.6 ± 0.2 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: 0.1036
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2162
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes