Information card for entry 7036849

Structure parameters

• Formula: C46 H60 Cl2 Mn2 N8 O16
• Calculated formula: C42 H44 Cl2 Mn2 N8 O12
• SMILES: c12O[Mn]345([N](=C(C)c2cc(cc1)C)O[Mn]126([N](=C(c7c(ccc(c7)C)O6)C)O5)[n]5ccccc5C[NH]1Cc1[n]2cccc1)[NH](Cc1[n]4cccc1)Cc1[n]3cccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• 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: 25.902 ± 0.0012 Å
• b: 10.4638 ± 0.0004 Å
• c: 21.9889 ± 0.0011 Å
• α: 90°
• β: 103.471 ± 0.005°
• γ: 90°
• Cell volume: 5795.8 ± 0.5 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0592
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No