Information card for entry 4509726

Structure parameters

• Formula: C40 H54 Cl Cu4 N19 O14
• Calculated formula: C32 H16 Cl Cu4 N16 O12
• Title of publication: A Three-Dimensional Porous and Magnetic Framework Constructed from {Cu4(μ4-Cl)}+7Clusters and 4-(1H-Tetrazol-5yl)-benzoic Acid, (Me2NH2)[Cu4Cl(tba)4(H2O)4]·2DMF
• Authors of publication: Ouellette, Wayne; Liu, Hongxue; Whitenack, Kelly; O’Connor, Charles J.; Zubieta, Jon
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 4258
• a: 13.179 ± 0.001 Å
• b: 13.178 ± 0.001 Å
• c: 20.568 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3572.1 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 44
• Hermann-Mauguin space group symbol: I m m 2
• Hall space group symbol: I 2 -2
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No