Information card for entry 4130678

Structure parameters

• Common name: Mn2Cl2BTDD
• Chemical name: Mn2Cl2 bibenzotriazoledibenzodioxin
• Formula: C4.5 H1.5 Cl0.75 Mn0.75 N2.25 O2.4
• Calculated formula: C4.5 H1.5 Cl0.75 Mn0.75 N2.25 O2.4
• Title of publication: High and Reversible Ammonia Uptake in Mesoporous Azolate Metal-Organic Frameworks with Open Mn, Co, and Ni Sites.
• Authors of publication: Rieth, Adam J.; Tulchinsky, Yuri; Dincă, Mircea
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 30
• Pages of publication: 9401 - 9404
• a: 38.659 ± 0.004 Å
• b: 38.659 ± 0.004 Å
• c: 8.5638 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11084 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1154
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.2584
• Weighted residual factors for all reflections included in the refinement: 0.2843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No