Information card for entry 4127891

Structure parameters

• Formula: C31.4 H48.6 N3.8 O15.8 S2 Zn4
• Calculated formula: C26 H26 N2 O12 S2 Zn4
• Title of publication: Tuning the Molecular and Cationic Affinity in a Series of Multifunctional Metal-Organic Frameworks Based on Dodecanuclear Zn(II) Carboxylate Wheels.
• Authors of publication: Lysova, Anna A.; Samsonenko, Denis G.; Dorovatovskii, Pavel V.; Lazarenko, Vladimir A.; Khrustalev, Victor N.; Kovalenko, Konstantin A.; Dybtsev, Danil N.; Fedin, Vladimir P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 43
• Pages of publication: 17260 - 17269
• a: 31.8116 ± 0.0009 Å
• b: 31.8116 ± 0.0009 Å
• c: 11.6096 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10174.6 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No