Information card for entry 7210669

Structure parameters

• Chemical name: mu-aqua-mu-hydroxo-mu-trimethylacetato-kappa2-O1,O2- bis(5,5'-dimethyl-2,2'-bipyridyl)dicopper(II) percholrate
• Formula: C29 H35 Cl2 Cu2 N4 O12
• Calculated formula: C29 H35 Cl2 Cu2 N4 O12
• Title of publication: Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.
• Authors of publication: Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1966 - 1975
• a: 8.66 ± 0.001 Å
• b: 12.712 ± 0.002 Å
• c: 16.826 ± 0.002 Å
• α: 71.42 ± 0.01°
• β: 89.94 ± 0.01°
• γ: 75.56 ± 0.01°
• Cell volume: 1694.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.267
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No