Information card for entry 4132525

Structure parameters

• Formula: C78 H222 Cu6 Fe2 N12 Ni4 O118
• Calculated formula: C78 H60 Cu6 Fe2 N12 Ni4 O56
• Title of publication: Isolated Fe(III)-O Sites Catalyze the Hydrogenation of Acetylene in Ethylene Flows under Front-End Industrial Conditions.
• Authors of publication: Tejeda-Serrano, María; Mon, Marta; Ross, Bethany; Gonell, Francisco; Ferrando-Soria, Jesús; Corma, Avelino; Leyva-Pérez, Antonio; Armentano, Donatella; Pardo, Emilio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 28
• Pages of publication: 8827 - 8832
• a: 36.382 ± 0.003 Å
• b: 36.382 ± 0.003 Å
• c: 15.489 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20502 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 123
• Hermann-Mauguin space group symbol: P 4/m m m
• Hall space group symbol: -P 4 2
• Residual factor for all reflections: 0.1904
• Residual factor for significantly intense reflections: 0.1472
• Weighted residual factors for significantly intense reflections: 0.4171
• Weighted residual factors for all reflections included in the refinement: 0.4417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.365
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No