Information card for entry 7019327

Structure parameters

• Formula: C105.5 H76 Cd2 N10 Ni2 O20.5
• Calculated formula: C96 H52 Cd2 N8 Ni1.121 O18
• 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: 59.431 ± 0.002 Å
• b: 9.3517 ± 0.0004 Å
• c: 41.7871 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23224.5 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1582
• Residual factor for significantly intense reflections: 0.1341
• Weighted residual factors for significantly intense reflections: 0.3052
• Weighted residual factors for all reflections included in the refinement: 0.3175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.524
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No