Information card for entry 4337588

Structure parameters

• Formula: C72 H82 Cu20 N60 O47 S4
• Calculated formula: C72 H66 Cu20 N60 O45.5 S4
• Title of publication: Diverse self-assembly from predesigned conformationally flexible pentanuclear clusters observed in a ternary copper(II)-triazolate-sulfoisophthalate system: synthesis, structure, and magnetism.
• Authors of publication: Yang, En-Cui; Zhang, Yuan-Yuan; Liu, Zhong-Yi; Zhao, Xiao-Jun
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 327 - 335
• a: 16.1491 ± 0.0014 Å
• b: 20.6896 ± 0.0016 Å
• c: 20.7592 ± 0.0016 Å
• α: 113.408 ± 0.001°
• β: 98.04 ± 0.002°
• γ: 90.077 ± 0.001°
• Cell volume: 6290.3 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No