Information card for entry 2022088

Structure parameters

• Chemical name: Poly[[bis{μ~3~-4-[(4-carboxy-3-carboxylatophenyl)dimethylsilyl]benzene-1,2-dicarboxylato-κ^3^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^3'^}-tris(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)trinickel(II)] methanol tetrasolvate]
• Formula: C70 H114 N12 Ni3 O20 Si2
• Calculated formula: C70 H114 N12 Ni3 O20 Si2
• Title of publication: A 2D coordination polymer assembled from a nickel(II) tetraazamacrocyclic cation and 4,4'-(dimethylsilanediyl)diphthalate(3‒) linker
• Authors of publication: Gavrish, Sergey P.; Shova, Sergiu; Cazacu, Maria; Lampeka, Yaroslaw D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 13.54 ± 0.0007 Å
• b: 14.0473 ± 0.0006 Å
• c: 22.0478 ± 0.0012 Å
• α: 90°
• β: 102.895 ± 0.005°
• γ: 90°
• Cell volume: 4087.7 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• 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: 0.1134
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes