Information card for entry 7005177

Structure parameters

• Chemical name: catena-[(mu-pyrimidine-4,6-dicarboxylato-N,O:N,O)- diaqua-copper(II)]
• Formula: C6 H6 Cu N2 O6.2
• Calculated formula: C6 H6 Cu N2 O6.2
• Title of publication: Rational design of 1-D metal-organic frameworks based on the novel pyrimidine-4,6-dicarboxylate ligand. New insights into pyrimidine through magnetic interaction.
• Authors of publication: Beobide, Garikoitz; Castillo, Oscar; Luque, Antonio; García-Couceiro, Urko; García-Terán, Juan P; Román, Pascual
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 25
• Pages of publication: 2669 - 2680
• a: 6.977 ± 0.002 Å
• b: 12.234 ± 0.003 Å
• c: 12.008 ± 0.003 Å
• α: 90°
• β: 120.44 ± 0.03°
• γ: 90°
• Cell volume: 883.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1125
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.689
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No