Information card for entry 1563398

Structure parameters

• Formula: C20 H20 Br0.94 Cu4 I3.06 N12
• Calculated formula: C20 H20 Br0.92 Cu4 I3.064 N12
• Title of publication: Synthesis and structural characterization of different topological coordination polymers based on tunable Cu4Br4−mIm secondary building units and macrocyclic azacalixaromatics
• Authors of publication: Wang, Li-Xia; Zhao, Liang; Wang, De-Xian; Wang, Mei-Xiang
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2010
• Journal volume: 183
• Journal issue: 12
• Pages of publication: 3010 - 3016
• a: 23.1096 ± 0.001 Å
• b: 23.1096 ± 0.001 Å
• c: 23.1096 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12341.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No