Information card for entry 7212016

Structure parameters

• Formula: C48 H72 Cu31 I4 N96 O32 S32
• Calculated formula: C48 H72 Cu31 I4 N96 O31.996 S31.996
• Title of publication: Luminescent boracite-like metal‒organic frameworks constructed by Cu-centered CuCu4 tetrahedra and CuCu3 triangles with an acentric cubic superlarge cell
• Authors of publication: Hao, Zheng-Ming; Guo, Cai-Hong; Wu, Hai-Shun; Zhang, Xian-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 55
• a: 36.6289 ± 0.0011 Å
• b: 36.6289 ± 0.0011 Å
• c: 36.6289 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 49144 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 219
• Hermann-Mauguin space group symbol: F -4 3 c
• Hall space group symbol: F -4a 2 3
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No