Information card for entry 4329505

Structure parameters

• Formula: C66 H144 Cl4 Cu12 N12 O50 P4
• Calculated formula: C66 H122 Cl4 Cu12 N12 O50 P4
• Title of publication: Hexanuclear Copper(II) Cages Built on a Central {μ3-O...H...μ3-O} Moiety, 1,3-Bis(dimethylamino)-2-propanolato and Capping R-phosphonates: Crystal Structures, Magnetic Behavior, and DFT Studies
• Authors of publication: Saskia Speed; Ramon Vicente; Daniel Aravena; Eliseo Ruiz; Olivier Roubeau; Simon J. Teat; M. Salah El Fallah
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6842 - 6850
• a: 15.422 ± 0.003 Å
• b: 20.25 ± 0.004 Å
• c: 35.116 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10967 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7514 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No