Information card for entry 7005176

Structure parameters

• Chemical name: catena-[(mu-pyrimidine-4,6-dicarboxylato-N,O:N,O)- diaqua-zinc(II)-water (1/1)]
• Formula: C6 H8 N2 O7 Zn
• Calculated formula: C6 H8 N2 O7 Zn
• 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: 7.285 ± 0.001 Å
• b: 12.167 ± 0.002 Å
• c: 12.254 ± 0.002 Å
• α: 90°
• β: 120.29 ± 0.01°
• γ: 90°
• Cell volume: 937.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.731
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No