Information card for entry 7201311

Structure parameters

• Common name: [(CH3)4N] Nd [C12H8N2]2 [C28H20S4O16] 3.5H2O
• Formula: C56 H55 N5 Nd O19.5 S4
• Calculated formula: C56 H32 N5 Nd0.998 O19.5 S4
• Title of publication: 3D metal–organic frameworks incorporating water-soluble tetra-p-sulfonatocalix[4]arene
• Authors of publication: Liao, Wuping; Liu, Ce; Wang, Xiaofei; Zhu, Guangshan; Zhao, Xiaojun; Zhang, Hongjie
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2282
• a: 18.9307 ± 0.0013 Å
• b: 18.9307 ± 0.0013 Å
• c: 20.989 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7521.9 ± 1 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 2 K
• Number of distinct elements: 6
• Space group number: 132
• Hermann-Mauguin space group symbol: P 42/m c m
• Hall space group symbol: -P 4c 2c
• Residual factor for all reflections: 0.1514
• Residual factor for significantly intense reflections: 0.1259
• Weighted residual factors for significantly intense reflections: 0.3533
• Weighted residual factors for all reflections included in the refinement: 0.3685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No