Information card for entry 7113607

Structure parameters

• Formula: C104 H102 Cl6 Cu12 N12 O28 V
• Calculated formula: C104 H90 Cl6 Cu12 N12 O28 V
• Title of publication: Encapsulation of paramagnetic 3d1-vanadium(IV) in an antiferromagnetically coupled dodecanuclear copper(II) cage
• Authors of publication: Mukherjee, Arindam; Nethaji, Munirathinam; Chakravarty, Akhil R.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 24
• Pages of publication: 2978 - 2979
• a: 16.001 ± 0.003 Å
• b: 16.001 ± 0.003 Å
• c: 79.15 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17550 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.2191
• Weighted residual factors for all reflections included in the refinement: 0.2494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103913
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No