Information card for entry 1514158

Structure parameters

• Formula: C37 H32.5 Cu3 N3.5 O20
• Calculated formula: C31.998 H25.002 Cu3 N0.999 O20.001
• Title of publication: The effect of pressure on the post-synthetic modification of a nanoporous metal-organic framework.
• Authors of publication: McKellar, Scott C.; Graham, Alexander J.; Allan, David R.; Mohideen, M Infas H; Morris, Russell E.; Moggach, Stephen A.
• Journal of publication: Nanoscale
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4163 - 4173
• a: 18.5488 ± 0.0013 Å
• b: 18.5488 ± 0.0013 Å
• c: 6.9375 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2067.1 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Ambient diffracton pressure: 0.3 kPa
• Number of distinct elements: 5
• Space group number: 164
• Hermann-Mauguin space group symbol: P -3 m 1
• Hall space group symbol: -P 3 2"
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No