Information card for entry 7237679

Structure parameters

• Common name: PCM-75
• Formula: C62 H54 Mg3 N2 O21 P2
• Calculated formula: C62.068 H46 Mg3 N2 O21 P2
• Title of publication: Phosphonium zwitterions for lighter and chemically-robust MOFs: highly reversible H2S capture and solvent-triggered release
• Authors of publication: Reynolds, Joseph E.; Bohnsack, Alisha M.; Kristek, David J.; Gutiérrez-Alejandre, Aída; Dunning, Samuel G.; Waggoner, Nolan W.; Sikma, R. Eric; Ibarra, Ilich A.; Humphrey, Simon M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 28
• Pages of publication: 16842
• a: 29.3448 ± 0.0004 Å
• b: 23.6598 ± 0.0004 Å
• c: 24.6552 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17117.9 ± 0.4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.2383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No