Information card for entry 7231994

Structure parameters

• Common name: DUT-8(Ni)
• Chemical name: Ni2(ndc)2dabco
• Formula: C30 H24 N2 Ni2 O8
• Calculated formula: C30 H24 N2 Ni2 O8
• Title of publication: Conformational isomerism controls collective flexibility in metal-organic framework DUT-8(Ni).
• Authors of publication: Petkov, Petko St; Bon, Volodymyr; Hobday, Claire L.; Kuc, Agnieszka B.; Melix, Patrick; Kaskel, Stefan; Düren, Tina; Heine, Thomas
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 2
• Pages of publication: 674 - 680
• a: 18.576 ± 0.003 Å
• b: 18.408 ± 0.002 Å
• c: 9.3574 ± 0.0013 Å
• α: 90°
• β: 97.545 ± 0.009°
• γ: 90°
• Cell volume: 3172 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2625
• Weighted residual factors for all reflections included in the refinement: 0.2809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No