Information card for entry 1557503

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: 10.866 ± 0.001 Å
• b: 21.1945 ± 0.0018 Å
• c: 12.2707 ± 0.0009 Å
• α: 90°
• β: 101.413 ± 0.008°
• γ: 90°
• Cell volume: 2770.1 ± 0.4 ų
• Cell temperature: 335 K
• Ambient diffraction temperature: 335 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: 0.1498
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No