Information card for entry 1557505

Structure parameters

• Formula: C42 H56 Cl6 Fe2 N2 O12
• Calculated formula: C42 H56 Cl6 Fe2 N2 O12
• Title of publication: Chameleonic layered metal‒organic frameworks with variable charge-ordered states triggered by temperature and guest molecules
• Authors of publication: Chen, Jian; Sekine, Yoshihiro; Okazawa, Atsushi; Sato, Hiroyasu; Kosaka, Wataru; Miyasaka, Hitoshi
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 14
• Pages of publication: 3610 - 3618
• a: 10.9375 ± 0.0009 Å
• b: 21.278 ± 0.0015 Å
• c: 12.2835 ± 0.0007 Å
• α: 90°
• β: 100.818 ± 0.006°
• γ: 90°
• Cell volume: 2807.9 ± 0.3 ų
• Cell temperature: 380 K
• Ambient diffraction temperature: 380 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1831
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.2334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No