Information card for entry 7019330

Structure parameters

• Formula: C120.75 H104.75 Cd2 Fe2 N13 O23
• Calculated formula: C96 H48 Cd2 Fe2 N8 O17
• Title of publication: A heterobimetallic metal-organic framework with tunable reactive metal sites: synthesis, characterization, and reactivity.
• Authors of publication: Smythe, Nathan C.; Butler, Derek P.; Moore, Curtis E.; McGowan, William R.; Rheingold, Arnold L.; Beauvais, Laurance G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 26
• Pages of publication: 7855 - 7858
• a: 18.967 ± 0.002 Å
• b: 18.967 ± 0.002 Å
• c: 61.245 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22033 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1328
• Residual factor for significantly intense reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.3031
• Weighted residual factors for all reflections included in the refinement: 0.3087
• Goodness-of-fit parameter for all reflections included in the refinement: 2.504
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No