Information card for entry 7237684

Structure parameters

• Chemical name: DUT-8(Ni)-heptane
• Formula: C30 H24 N2 Ni2 O8
• Calculated formula: C30 H24 N2 Ni2 O8
• Title of publication: Crystal size versus paddle wheel deformability: selective gated adsorption transitions of the switchable metal‒organic frameworks DUT-8(Co) and DUT-8(Ni)
• Authors of publication: Ehrling, Sebastian; Senkovska, Irena; Bon, Volodymyr; Evans, Jack D.; Petkov, Petko; Krupskaya, Yulia; Kataev, Vladislav; Wulf, Toshiki; Krylov, Alexander; Vtyurin, Alexander; Krylova, Svetlana; Adichtchev, Sergey; Slyusareva, Evgenia; Weiss, Manfred S.; Büchner, Bernd; Heine, Thomas; Kaskel, Stefan
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 37
• Pages of publication: 21459
• a: 18.47 ± 0.02 Å
• b: 18.39 ± 0.02 Å
• c: 9.311 ± 0.012 Å
• α: 90°
• β: 98.72 ± 0.015°
• γ: 90°
• Cell volume: 3126 ± 6 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: 0.2037
• Residual factor for significantly intense reflections: 0.1299
• Weighted residual factors for significantly intense reflections: 0.341
• Weighted residual factors for all reflections included in the refinement: 0.3917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No