Information card for entry 4505466

Structure parameters

• Formula: C12 H8.13 Cu2.5 N3 O10.06
• Calculated formula: C12 H8 Cu2.5 N3 O10.065
• Title of publication: Structural Transformation from a Discrete CuII4Cluster to Two Extended CuII4+ CuII1Chain-Based Three-Dimensional Frameworks by Changing the Spacer Functionality: Synthesis, Crystal Structures, and Magnetic Properties
• Authors of publication: Yang, En-Cui; Ding, Bo; Liu, Zhong-Yi; Yang, You-Li; Zhao, Xiao-Jun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1185
• a: 26.685 ± 0.002 Å
• b: 7.4317 ± 0.0006 Å
• c: 15.7589 ± 0.0012 Å
• α: 90°
• β: 108.978 ± 0.001°
• γ: 90°
• Cell volume: 2955.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No