Information card for entry 7122018

Structure parameters

• Formula: C78 H194 Ba2 Cu6 N12 Ni4 O103
• Calculated formula: C78 H60 Ba2 Cu6 N12 Ni4 O61.5
• Title of publication: A post-synthetic approach triggers selective and reversible sulphur dioxide adsorption on a metal-organic framework.
• Authors of publication: Mon, Marta; Tiburcio, Estefanía; Ferrando-Soria, Jesús; Gil San Millán, Rodrigo; Navarro, Jorge A. R.; Armentano, Donatella; Pardo, Emilio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 65
• Pages of publication: 9063 - 9066
• a: 36.209 ± 0.003 Å
• b: 36.209 ± 0.003 Å
• c: 15.2135 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19946 ± 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: 0.2245
• Residual factor for significantly intense reflections: 0.1826
• Weighted residual factors for significantly intense reflections: 0.4736
• Weighted residual factors for all reflections included in the refinement: 0.4992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.592
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No