Information card for entry 1552902

Structure parameters

• Formula: C30.7 H8 Cl1.77 Cu5.54 N32 O14.09
• Calculated formula: C30.6968 H8 Cl1.76796 Cu5.53592 N32 O14.0899
• Title of publication: An experimental and computational study of CO₂ adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal-organic frameworks featuring open metal sites.
• Authors of publication: Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric D.; Hudson, Matthew R.; Flacau, Roxana; Vlaisavljevich, Bess; Long, Jeffrey R.; Brown, Craig M.; Queen, Wendy L.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 4579 - 4588
• a: 18.5323 ± 0.0004 Å
• b: 18.5323 Å
• c: 18.5323 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6364.85 ± 0.14 ų
• Cell temperature: 10 K
• Ambient diffraction temperature: 10 K
• Number of distinct elements: 6
• Space group number: 221
• Hermann-Mauguin space group symbol: P m -3 m
• Hall space group symbol: -P 4 2 3
• RFsqd: 0.05263
• Goodness-of-fit parameter for all reflections: 1.05
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 2.0782 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No