Information card for entry 4102118

Structure parameters

• Formula: C34.65 H28 Cu2 N2 O9.29
• Calculated formula: C34.645 H28 Cu2 N2 O9.29
• Title of publication: Crystal Transformation and Host Molecular Motions in CO2 Adsorption Process of a Metal Benzoate Pyrazine (MII= Rh, Cu)
• Authors of publication: Satoshi Takamizawa; Ei-ichi Nataka; Takamasa Akatsuka; Ryosuke Miyake; Yoshiki Kakizaki; Hirotoshi Takeuchi; Goro Maruta; Sadamu Takeda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3783 - 3792
• a: 10.5149 ± 0.001 Å
• b: 10.3425 ± 0.001 Å
• c: 15.5194 ± 0.0015 Å
• α: 82.721 ± 0.002°
• β: 82.702 ± 0.002°
• γ: 89.957 ± 0.002°
• Cell volume: 1660.4 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No