Information card for entry 7025212

Structure parameters

• Common name: [Cu(dpk)2](C4H9PO3H)2(H2O)2
• Formula: C30 H44 Cu N4 O12 P2
• Calculated formula: C30 H44 Cu N4 O12 P2
• SMILES: C12(c3cccc[n]3[Cu]34([OH]1)([n]1ccccc21)[n]1ccccc1C(c1cccc[n]31)([OH]4)O)O.O=P(O)([O-])C(C)(C)C.O.[O-]P(=O)(O)C(C)(C)C.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: 20.484 ± 0.003 Å
• b: 9.104 ± 0.002 Å
• c: 21.007 ± 0.003 Å
• α: 90°
• β: 112.21 ± 0.02°
• γ: 90°
• Cell volume: 3626.9 ± 1.2 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: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No