Information card for entry 7004290

Structure parameters

• Formula: C66 H78 Cl2 Mn6 N24 O24
• Calculated formula: C66 H78 Cl2 Mn6 N24 O24
• SMILES: C1(c2cccc3C(C)=[N]4[Mn]56([N]=1O)([n]23)O[N]1=C(c2cccc3C(C)=[N]7[Mn]89%101([n]23)[O]15[Mn]23([N](=C(c5[n]3c(ccc5)C(C)=[N]2O[Mn]235%111[N](=C(c1cccc(C(C)=[N]2O[Mn]2%12%13(O7)[N](=C(c7cccc(C(C)=[N]2O[Mn]2%14([N](=C(c%15cccc(C(C)=[N]2O9)[n]%14%15)C)O)([O]%105%13)[OH]%11)[n]%127)C)O)[n]31)C)O6)C)O)(O4)[OH]8)C)C.C(#N)C.C(#N)C.C(#N)C.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.C(#N)C.[O-]Cl(=O)(=O)=O
• Title of publication: An oximate-based hexanuclear mixed-valence MnIII4MnII2 edge-sharing bitetrahedral core with an St = 5 spin ground state
• Authors of publication: Khanra, Sumit; Weyhermüller, Thomas; Chaudhuri, Phalguni
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 36
• Pages of publication: 4885 - 4892
• a: 10.9213 ± 0.0009 Å
• b: 13.5592 ± 0.0012 Å
• c: 15.444 ± 0.002 Å
• α: 101.75 ± 0.01°
• β: 107.72 ± 0.01°
• γ: 98.08 ± 0.01°
• Cell volume: 2081.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No