Information card for entry 7208297

Structure parameters

• Formula: C72 H96 Cu4 I6 N42 O24
• Calculated formula: C72 H89 Cu4 I6 N42 O24
• Title of publication: Crystal to crystal transformation induced a novel Cu(ii)-MOF with zigzag ⋯I3−⋯I3−⋯ chains
• Authors of publication: Li, Huijun; Wang, Xia; Jia, Yanyuan; Zhao, Bei; Ding, Ran; Hou, Hongwei; Fan, Yaoting
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5155
• a: 12.365 ± 0.004 Å
• b: 17.032 ± 0.005 Å
• c: 24.275 ± 0.008 Å
• α: 89.682 ± 0.007°
• β: 89.479 ± 0.005°
• γ: 88.829 ± 0.007°
• Cell volume: 5111 ± 3 ų
• Cell temperature: 386 ± 2 K
• Ambient diffraction temperature: 383 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: 0.0563
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No