Information card for entry 4329507

Structure parameters

• Formula: C33 H81 Cu6 N12 O18 P2
• Calculated formula: C33 H69 Cu6 N12 O18 P2
• 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: 33.4404 ± 0.0014 Å
• b: 33.4404 ± 0.0014 Å
• c: 22.3622 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 25006.8 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No