Information card for entry 7026930

Structure parameters

• Formula: C48 H75 B3 Cu6 F12 N12 O15
• Calculated formula: C48 H61 B3 Cu6 F12 N12 O15
• Title of publication: Hexanuclear copper(II) cage with {Cu3O···H···OCu3} core supported by a dicompartmental oxime ligand with m-xylyl spacer: synthesis, molecular structure and magnetic studies.
• Authors of publication: Karmakar, Sibasree; Das, Oindrila; Ghosh, Subhamoy; Zangrando, Ennio; Johann, Mara; Rentschler, Eva; Weyhermüller, Thomas; Khanra, Sumit; Paine, Tapan Kanti
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 45
• Pages of publication: 10920 - 10927
• a: 23.8313 ± 0.0009 Å
• b: 23.8313 ± 0.0009 Å
• c: 23.8313 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13534.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No