Information card for entry 8105528

Structure parameters

• Formula: C48 H30 Cu3 F12 N4 O12
• Calculated formula: C48 H30 Cu3 F12 N4 O12
• Title of publication: Crystal structure of poly[dodekais(μ2-2,6-difluorobenzoato-κ2 O:O′)-bis((μ3-hexamethylenetetramine-κ3 N:N′:N′′)hexacopper(II)], C48H30N4O12F12Cu3
• Authors of publication: Wei, Xiao; Aiqin, Dong; Guang-Ming, Bao; Xiong-Xin, Peng; Ting-Ting, Sun; Chun-Yan, Hu; Hou-Qun, Yuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 25 - 27
• a: 12.9112 ± 0.0005 Å
• b: 28.1127 ± 0.0006 Å
• c: 14.2324 ± 0.0005 Å
• α: 90°
• β: 110.665 ± 0.004°
• γ: 90°
• Cell volume: 4833.5 ± 0.3 ų
• Cell temperature: 173 ± 10 K
• Ambient diffraction temperature: 173 ± 10 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No