Information card for entry 7237151

Structure parameters

• Chemical name: poly-{[(mu-1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene)-kN,N')bis(mu4-2,2'-dimethylglutarato-kO:kO':kO'':kO''')dicopper(II)] tetrahydrate}
• Formula: C13 H19 Cu N2 O6
• Calculated formula: C13 H15 Cu N2 O4
• Title of publication: Modulation of pore shape and adsorption selectivity by ligand functionalization in a series of “rob”-like flexible metal‒organic frameworks
• Authors of publication: Cepeda, Javier; Pérez-Mendoza, Manuel; Calahorro, Antonio J.; Casati, Nicola; Seco, José Manuel; Aragones-Anglada, Marta; Moghadam, Peyman Z.; Fairen-Jimenez, David; Rodríguez-Diéguez, Antonio
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 36
• Pages of publication: 17409
• a: 27.253 ± 0.001 Å
• b: 13.608 ± 0.001 Å
• c: 9.146 ± 0.002 Å
• α: 90°
• β: 92.81 ± 0.03°
• γ: 90°
• Cell volume: 3387.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No