Information card for entry 7025214

Structure parameters

• Common name: [Cu4(C4H9PO3H0.5)4(py2COOMe)2].2H2O
• Formula: C40 H64 Cu4 N4 O18 P4
• Calculated formula: C40 H64 Cu4 N4 O18 P4
• SMILES: c1cccc2C3(OC)c4cccc[n]4[Cu]45[O]3[Cu]36([n]12)[O]1P2(C(C)(C)C)=[O][Cu]78(OP(O)(=[O]6)C(C)(C)C)[n]6c(cccc6)C6(OC)c9cccc[n]9[Cu]1([O]76)([O]8P(=[O]4)(O3)C(C)(C)C)(O2)[O]=P(O5)(O)C(C)(C)C.O.O
• Title of publication: Polynuclear copper(II) complexes of di-2-pyridyl ketone derivatives and tert-butylphosphonic acid: crystal structures and magnetic behaviour.
• Authors of publication: Mautner, Franz A.; El Fallah, M. Salah; Speed, Saskia; Vicente, Ramon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 17
• Pages of publication: 4070 - 4079
• a: 10.99 ± 0.002 Å
• b: 11.661 ± 0.002 Å
• c: 11.865 ± 0.002 Å
• α: 64.5 ± 0.03°
• β: 70.7 ± 0.03°
• γ: 73.21 ± 0.03°
• Cell volume: 1276 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No