Information card for entry 7036847

Structure parameters

• Formula: C42 H44.8 Cl2 Mn2 N8 O12.44
• Calculated formula: C42 H44.78 Cl2 Mn2 N8 O12.442
• 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: 21.1082 ± 0.0007 Å
• b: 10.3582 ± 0.0003 Å
• c: 22.8139 ± 0.0007 Å
• α: 90°
• β: 115.866 ± 0.004°
• γ: 90°
• Cell volume: 4488.4 ± 0.3 ų
• Cell temperature: 119.99 ± 0.1 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No