Information card for entry 2019790

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aquacopper(II)]-μ-aqua-μ-hydroxido-μ-terephthalato-κ^2^<i>O</i>^1^:<i>O</i>^1'^-copper(II)-μ-aqua-μ-hydroxido-μ-terephthalato-κ^2^<i>O</i>^1^:<i>O</i>^1'^-[aquacopper(II)]-μ-2,2'-bipyrimidine-κ^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^] tetrahydrate]
• Formula: C24 H32 Cu3 N4 O18
• Calculated formula: C24 H32 Cu3 N4 O18
• SMILES: [Cu]1234([OH][Cu]5([O]=C(O1)c1ccc(cc1)C(=O)[O-])([OH2]2)([OH2])[n]1c2[n](ccc1)[Cu]16([OH][Cu]78([OH][Cu]9([O]=C(O7)c7ccc(cc7)C(=O)[O-])([OH2]8)([OH2])[n]7c(nccc7)c8nccc[n]89)([O]=C(O1)c1ccc(cc1)C(=O)[O-])[OH2]6)([OH2])[n]1c2[n]5ccc1)[OH][Cu]([O]=C(O3)c2ccc(cc2)C(=O)[O-])([OH2]4)[OH2].O.O.O.O.O.O.O.O
• Title of publication: Mixed-ligand Mn^II^ and Cu^II^ complexes with alternating 2,2'-bipyrimidine and terephthalate bridges
• Authors of publication: Poleti, Dejan; Rogan, Jelena; Rodić, Marko V.; Radovanović, Lidija
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• a: 6.7148 ± 0.0002 Å
• b: 10.79 ± 0.0003 Å
• c: 11.762 ± 0.0005 Å
• α: 69.565 ± 0.003°
• β: 75.167 ± 0.003°
• γ: 81.404 ± 0.003°
• Cell volume: 770.25 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0314
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes