Information card for entry 7240497

Structure parameters

• Chemical name: poly-{(dimethylammonium) [tetrakis(mu3-butyladeninato-kN3:kN7:kN9)tetrakis(mu-biphenyldicarboxylato-kO:kO')(mu4-oxido)hexazincate]-dimethylformamide-water (1/4/13)
• Formula: C108 H150 N26 O34 Zn6
• Calculated formula: C108 H124 N26 O30 Zn6
• Title of publication: Metal removal from the secondary building unit of bio-MOF-1 by adenine N6-alkylation while retaining the overall 3D porous topology
• Authors of publication: Garcia-Raso, Angel; TERRON, ANGEL; rosello, Yannick; Frontera, Antonio; Castillo, Oscar; Beobide, Garikoitz; Perez-Yañez, Sonia; Escudero, Eduardo Carmelo; FIOL, JUAN J J
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 20.7914 ± 0.0011 Å
• b: 25.4192 ± 0.0011 Å
• c: 26.4883 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13999.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 48
• Hermann-Mauguin space group symbol: P n n n :2
• Hall space group symbol: -P 2ab 2bc
• Residual factor for all reflections: 0.1168
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No