Information card for entry 7211009

Structure parameters

• Formula: C44 H52 Cu9 N12 O43 S4
• Calculated formula: C44 H42 Cu9 N12 O43 S4
• Title of publication: A (3,14)-connected three-dimensional metal‒organic framework based on the unprecedented enneanuclear copper(ii) cluster [Cu9(μ3-OH)4(μ2-OH)2]
• Authors of publication: Zhu, Xia; Zhao, Shan; Peng, Yan-Fen; Li, Bao-Long; Wu, Bing
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 9154
• a: 11.4086 ± 0.0015 Å
• b: 25.257 ± 0.003 Å
• c: 12.6476 ± 0.0017 Å
• α: 90°
• β: 103.292 ± 0.003°
• γ: 90°
• Cell volume: 3546.7 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0934
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No