Information card for entry 4503521

Structure parameters

• Chemical name: [Cu6(OH)6(TPMBA-4)8](BF4)3(OH)3-85(H2O)
• Formula: C216 H515 B3 Cu6 F12 N48 O118
• Calculated formula: C216 H192 B3 Cu6 F12.36 N48 O118
• Title of publication: Large (H2O)56(OH)6and (H2O)20Clusters inside a Nanometer-Sized M6L8Cage Constructed by Five-Coordinated Copper(II) and Flexible Carboxamide-Containing Tripodal Ligand
• Authors of publication: Wang, Yan; Okamura, Taka-aki; Sun, Wei-Yin; Ueyama, Norikazu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 802
• a: 28.239 ± 0.019 Å
• b: 28.239 ± 0.019 Å
• c: 28.239 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22519 ± 3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 211
• Hermann-Mauguin space group symbol: I 4 3 2
• Hall space group symbol: I 4 2 3
• Residual factor for all reflections: 0.1812
• Residual factor for significantly intense reflections: 0.1573
• Weighted residual factors for significantly intense reflections: 0.4066
• Weighted residual factors for all reflections included in the refinement: 0.4236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.67
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No