Information card for entry 7020507

Structure parameters

• Formula: C60 H64 Cl2 Mn2 N8 O14
• Calculated formula: C60 H64 Cl2 Mn2 N8 O14
• SMILES: c12c(cccc1C=[N]1CCc3[n]([Mn]451(O2)[N](=Cc1c(c(ccc1)C)O5)CCc1[n]4cccc1)cccc3)C.Cl(=O)(=O)(=O)[O-].[N]1([Mn]2([N](=Cc3c(O2)c(ccc3)C)CCc2ncccc2)(Oc2c(cccc2C=1)C)([OH2])[OH2])CCc1ncccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Co-crystallisation of competing structural modes in geometrically constrained Jahn-Teller manganese(iii) complexes.
• Authors of publication: Murray, Caroline; Gildea, Brendan; Müller-Bunz, Helge; Harding, Charles J.; Morgan, Grace G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 48
• Pages of publication: 14487 - 14489
• a: 11.041 ± 0.002 Å
• b: 22.468 ± 0.004 Å
• c: 11.656 ± 0.002 Å
• α: 90°
• β: 95.026 ± 0.003°
• γ: 90°
• Cell volume: 2880.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No