Information card for entry 7023429

Structure parameters

• Formula: C60 H40 Cl8 Mn4 N24 O8
• Calculated formula: C60 H40 Cl8 Mn4 N24 O8
• SMILES: c1cccc2[n]1[Mn]1345[n]6ccccc6C(=[N]5O[Mn]567([n]8ccccc8C(C#N)=[N]5O[Mn]589([n]%10ccccc%10C(C#N)=[N]5O[Mn]5%10([n]%11ccccc%11C(C#N)=[N]5O3)([n]3ccccc3C(=[N]%10O1)C#N)O[N]9=C(c1[n]8cccc1)C#N)O[N]7=C(c1[n]6cccc1)C#N)O[N]4=C2C#N)C#N.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Manganese clusters derived from 2-pyridylcyanoxime: new topologies and a large spin ground state in pyridyloximate chemistry.
• Authors of publication: Alcazar, Laura; Cordero, Beatriz; Esteban, Jordi; Tangoulis, Vassilis; Font-Bardia, Mercè; Calvet, Teresa; Escuer, Albert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 34
• Pages of publication: 12334 - 12345
• a: 23.9923 ± 0.0012 Å
• b: 23.9923 ± 0.0012 Å
• c: 25.274 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14548.5 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No