Information card for entry 4118052

Structure parameters

• Common name: 3
• Formula: C33 H24 Mn0.5 Ni1.5 O16
• Calculated formula: C33 H24 Mn0.5 Ni1.5 O16
• Title of publication: Selective Metal Cation Capture by Soft Anionic Metal-Organic Frameworks via Drastic Single-Crystal-to-Single-Crystal Transformations
• Authors of publication: Jian Tian; Laxmikant V. Saraf; Birgit Schwenzer; Stephanie M. Taylor; Euan K. Brechin; Jun Liu; Scott J. Dalgarno; Praveen K. Thallapally
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9581 - 9584
• a: 16.6187 ± 0.0007 Å
• b: 15.6802 ± 0.0006 Å
• c: 16.8631 ± 0.0007 Å
• α: 109.215 ± 0.002°
• β: 98.782 ± 0.002°
• γ: 114.858 ± 0.002°
• Cell volume: 3541.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1299
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No