Information card for entry 4512240

Structure parameters

• Formula: C54 H28 I12 Mn3 N2 O12
• Calculated formula: C54 H28 I12 Mn3 N2 O12
• Title of publication: Halogen···Halogen Interactions in the Assembly of High-Dimensional Supramolecular Coordination Polymers Based on 3,5-Diiodobenzoic Acid
• Authors of publication: Li, Bo; Dong, Ming-Ming; Fan, Hui-Tao; Feng, Chao-Qiang; Zang, Shuang-Quan; Wang, Li-Ya
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6325
• a: 9.4905 ± 0.0005 Å
• b: 13.552 ± 0.0007 Å
• c: 14.2344 ± 0.001 Å
• α: 71.94 ± 0.005°
• β: 79.842 ± 0.005°
• γ: 86.614 ± 0.004°
• Cell volume: 1713.26 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No