Information card for entry 4003220

Structure parameters

• Common name: MnAQDC
• Chemical name: 'Mn7(2,7-AQDC)6(2,6-AQDC)(DMA)6'
• Formula: C136 H96 Mn7 N6 O48
• Calculated formula: C136 H96 Mn7 N6 O48
• Title of publication: Discovery of a “Bipolar Charging” Mechanism in the Solid-State Electrochemical Process of a Flexible Metal‒Organic Framework
• Authors of publication: Zhang, Zhongyue; Yoshikawa, Hirofumi; Awaga, Kunio
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1298
• a: 14.691 ± 0.003 Å
• b: 14.818 ± 0.003 Å
• c: 17.713 ± 0.004 Å
• α: 98.13 ± 0.03°
• β: 93.1 ± 0.03°
• γ: 115.29 ± 0.03°
• Cell volume: 3423 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.4365
• Residual factor for significantly intense reflections: 0.2141
• Weighted residual factors for significantly intense reflections: 0.4587
• Weighted residual factors for all reflections included in the refinement: 0.5737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No