Information card for entry 7036851

Structure parameters

• Formula: C56.44 H56.87 Cl2 Mn2 N8 O13.61
• Calculated formula: C56.44 H56.88 Cl2 Mn2 N8 O13.61
• Title of publication: Switching the orientation of Jahn-Teller axes in oxime-based Mn(III) dimers and its effect upon magnetic exchange: a combined experimental and theoretical study.
• Authors of publication: Comar, Priyanka; Rajeshkumar, Thayalan; Nichol, Gary S.; Pitak, Mateusz B.; Coles, Simon J.; Rajaraman, Gopalan; Brechin, Euan K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 19805 - 19811
• a: 8.4822 ± 0.0004 Å
• b: 13.25 ± 0.0004 Å
• c: 13.607 ± 0.0005 Å
• α: 110.595 ± 0.003°
• β: 103.803 ± 0.004°
• γ: 92.048 ± 0.003°
• Cell volume: 1378.11 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0632
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No