Information card for entry 7025215

Structure parameters

• Common name: Na[Cu6(C4H9PO3)3(dpk-OCH3)3(NO3)4]
• Formula: C48 H60 Cu6 N10 Na O27 P3
• Calculated formula: C48 H60 Cu6 N10 Na O27 P3
• SMILES: C(C)(C)(C)P12=[O][Cu]3([n]4c(C5(c6[n](cccc6)[Cu]6([O]2[Na]2[O]7[Cu]8([O]9[Cu](ON(=O)=O)([O]=P7(O6)C(C)(C)C)[n]6ccccc6C9(OC)c6cccc[n]86)OP6(=[O][Cu]7([O]8[Cu](O1)([O]26)[n]1c(C8(OC)c2cccc[n]72)cccc1)ON(=O)=O)C(C)(C)C)[O]35)OC)cccc4)ON(=O)=O.N(=O)(=O)[O-].[Na+]
• 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: 15.074 ± 0.003 Å
• b: 19.74 ± 0.003 Å
• c: 26.687 ± 0.004 Å
• α: 102.2 ± 0.02°
• β: 90.42 ± 0.02°
• γ: 112.38 ± 0.03°
• Cell volume: 7143 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections: 0.2413
• Weighted residual factors for all reflections included in the refinement: 0.2151
• Goodness-of-fit parameter for all reflections: 1.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No