Information card for entry 7124223

Structure parameters

• Common name: PCN-250
• Chemical name: catena-[hexakis(m-5,5'-((E)-diazenediyl)bis(benzene-1,3-dicarboxylato))-tetrakis(m-oxo)-dodeca-aqua-dodeca-iron unknown solvate]
• Formula: C48 H29.64 Fe6 N6 O31.82
• Calculated formula: C48 H29.64 Fe6 N6 O31.82
• Title of publication: The Thermally Induced Decarboxylation Mechanism of a Mixed-Oxidation State Carboxylate-Based Iron Metal-Organic Framework
• Authors of publication: Drake, Hannah; Day, Gregory S.; Vali, Shaik Waseem; Xiao, Zhifeng; Banerjee, Sayan; Li, Jialuo; Joseph, Elizabeth; Kuszynski, Jason E.; Perry, Zachary; Kirchon, Angelo; Ozdemir, Osman; Lindahl, Paul; Zhou, Hong-Cai
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 21.9389 ± 0.0007 Å
• b: 21.9389 ± 0.0007 Å
• c: 21.9389 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10559.5 ± 0.6 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 218
• Hermann-Mauguin space group symbol: P -4 3 n
• Hall space group symbol: P -4n 2 3
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No