Information card for entry 4503946

Structure parameters

• Formula: C36 H44 Cl4 Cu6 N24 O4
• Calculated formula: C36 H44 Cl4 Cu6 N24 O4
• SMILES: c1[n]2n([Cu]34(n5ccc[n]5[Cu]5([OH]3[Cu]2([n]2ccc[nH]2)(Cl)[n]2cccn52)([n]2ccc[nH]2)[Cl][Cu]23(n5ccc[n]5[Cu]5([n]6cccn6[Cu]([n]6cccn26)([n]2ccc[nH]2)([OH]35)[Cl]4)([n]2ccc[nH]2)Cl)[n]2ccc[nH]2)[n]2ccc[nH]2)cc1.O.O
• Title of publication: The Different Supramolecular Arrangements of the Triangular [Cu3(μ3-OH)(μ-pz)3]2+(pz = Pyrazolate) Secondary Building Units. Synthesis of a Coordination Polymer with Permanent Hexagonal Channels
• Authors of publication: Casarin, Maurizio; Cingolani, Augusto; Di Nicola, Corrado; Falcomer, Daniele; Monari, Magda; Pandolfo, Luciano; Pettinari, Claudio
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 676
• a: 16.8267 ± 0.0006 Å
• b: 16.8267 ± 0.0006 Å
• c: 8.9583 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2536.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No