Information card for entry 2018212

Structure parameters

• Chemical name: bis(μ-4-chlorobenzoato- κ^2^<i>O</i>:<i>O</i>')(4-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')(4- chlorobenzoato-κ<i>O</i>)tetrakis(μ^3^-2-pyridylmethanolato- κ^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>)tetracopper(II)
• Formula: C52 H40 Cl4 Cu4 N4 O12
• Calculated formula: C52 H40 Cl4 Cu4 N4 O12
• SMILES: [Cu]123([n]4c(cccc4)C[O]43[Cu]356([n]7c(cccc7)C[O]76[Cu]64([n]4c(cccc4)C[O]6[Cu]47([n]6c(cccc6)C[O]254)OC(=O)c2ccc(Cl)cc2)OC(=[O]3)c2ccc(Cl)cc2)[O]=C(O1)c1ccc(Cl)cc1)OC(=O)c1ccc(Cl)cc1
• Title of publication: A tetranuclear copper(II) cluster: bis(μ-4-chlorobenzoato-κ^2^<i>O</i>:<i>O</i>')(4-chlorobenzoato-κ^2^<i>O</i>,<i>O</i>')(4-chlorobenzoato-κ<i>O</i>)tetrakis(μ~3~-2-pyridylmethanolato-κ^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>)tetracopper(II)
• Authors of publication: Moncol, Jan; Jomova, Klaudia; Zelenicky, Lubomir; Lis, Tadeusz; Valko, Marian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m318 - m320
• a: 20.326 ± 0.006 Å
• b: 14.184 ± 0.004 Å
• c: 36.696 ± 0.013 Å
• α: 90°
• β: 94.89 ± 0.03°
• γ: 90°
• Cell volume: 10541 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes