Information card for entry 4118623

Structure parameters

• Formula: C78 H180 Cu6 Mn4 N12 Na4 O96
• Calculated formula: C78 H60 Cu6 Mn4 N12 Na4 O96
• Title of publication: Selective Gas and Vapor Sorption and Magnetic Sensing by an Isoreticular Mixed-Metal-Organic Framework
• Authors of publication: Jesús Ferrando-Soria; Pablo Serra-Crespo; Martijn de Lange; Jorge Gascon; Freek Kapteijn; Miguel Julve; Joan Cano; Francesc Lloret; Jorge Pasán; Catalina Ruiz-Pérez; Yves Journaux; Emilio Pardo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15301 - 15304
• a: 36.332 ± 0.005 Å
• b: 36.332 ± 0.005 Å
• c: 15.208 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20075 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 123
• Hermann-Mauguin space group symbol: P 4/m m m
• Hall space group symbol: -P 4 2
• Residual factor for all reflections: 0.1911
• Residual factor for significantly intense reflections: 0.1906
• Weighted residual factors for significantly intense reflections: 0.5535
• Weighted residual factors for all reflections included in the refinement: 0.5536
• Goodness-of-fit parameter for all reflections included in the refinement: 2.87
• Diffraction radiation wavelength: 0.7385 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No