Information card for entry 4510647

Structure parameters

• Chemical name: Poly[diaqua(mu3-isophthalato-kO:kO':k2O'',O''')(mu3-isophthalato-kO:kO':kO'') (mu-9-methyladenine-kN1:kN7)dicopper(II)‒water (1/1.5)]
• Formula: C22 H22 Cu2 N5 O11.5
• Calculated formula: C22 H19 Cu2 N5 O11.5
• Title of publication: Structural Diversity in a Copper(II)/Isophthalato/9-Methyladenine System. From One- to Three-Dimensional Metal-Biomolecule Frameworks
• Authors of publication: Pérez-Yáñez, Sonia; Beobide, Garikoitz; Castillo, Oscar; Cepeda, Javier; Luque, Antonio; Román, Pascual
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 3057
• a: 9.236 ± 0.0004 Å
• b: 12.465 ± 0.0007 Å
• c: 23.213 ± 0.0009 Å
• α: 90.297 ± 0.004°
• β: 96.642 ± 0.004°
• γ: 104.656 ± 0.004°
• Cell volume: 2566.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No