Information card for entry 7229068

Structure parameters

• Formula: C90 H174 N28 Ni O36
• Calculated formula: C30 H26 N8 Ni O12
• Title of publication: Nickel(ii) metal‒organic frameworks with N,N′-di(4-pyridyl)-naphthalenediimide ligands: influence of secondary building unit geometry on dimensionality and framework dimensions
• Authors of publication: Pfeiffer, Constance R.; Biggins, Naomi; Lewis, William; Champness, Neil R.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 19.5137 ± 0.0006 Å
• b: 19.5137 ± 0.0006 Å
• c: 22.1533 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8435.6 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No