Information card for entry 7022206

Structure parameters

• Common name: (CuMn(L)2(py)4)(ClO4).EtOH
• Formula: C46 H42 Cl Cu Mn N4 O9
• Calculated formula: C46 H42 Cl Cu Mn N4 O9
• SMILES: [Mn]12([O]([Cu]3([n]4ccccc4)[n]4ccccc4)c4c(cccc4)c4ccccc4O1)([O]3c1ccccc1c1ccccc1O2)([n]1ccccc1)[n]1ccccc1.Cl(=O)(=O)(=O)[O-].OCC
• Title of publication: Synthetic, structural, spectroscopic and theoretical study of a Mn(III)-Cu(II) dimer containing a Jahn-Teller compressed Mn ion.
• Authors of publication: Berg, Nelly; Hooper, Thomas N.; Liu, Junjie; Beedle, Christopher C.; Singh, Saurabh Kumar; Rajaraman, Gopalan; Piligkos, Stergios; Hill, Stephen; Brechin, Euan K.; Jones, Leigh F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 207 - 216
• a: 10.686 ± 0.002 Å
• b: 12.392 ± 0.003 Å
• c: 17.36 ± 0.004 Å
• α: 97.99 ± 0.03°
• β: 100.99 ± 0.03°
• γ: 101.1 ± 0.03°
• Cell volume: 2177.3 ± 0.9 ų
• Cell temperature: 149.9 K
• Ambient diffraction temperature: 149.9 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No