Information card for entry 7036850

Structure parameters

• Formula: C40 H44 Cl2 Mn2 N8 O14
• Calculated formula: C38 H36 Cl2 Mn2 N8 O12
• 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: 14.2526 ± 0.0007 Å
• b: 22.2504 ± 0.0012 Å
• c: 15.7127 ± 0.0011 Å
• α: 90°
• β: 116.936 ± 0.008°
• γ: 90°
• Cell volume: 4442.3 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No