Information card for entry 2021656

Structure parameters

• Chemical name: Poly[[bis{μ~3~-4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole}cadmium(II)] bis(perchlorate) butanone sesquisolvate]
• Formula: C54 H48 Cd Cl2 N12 O9.5
• Calculated formula: C54 H48 Cd Cl2 N12 O9.5
• Title of publication: Adsorption behaviour of a CdII‒triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C—H...π interactions
• Authors of publication: Wang, Jia; You, Tianchao; Wang, Teng; Liu, Qikui; Ma, Jianping; Jin, Guoxia
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 806
• a: 15.9167 ± 0.0002 Å
• b: 15.9167 ± 0.0002 Å
• c: 21.5498 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5459.5 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes