Information card for entry 7226967

Structure parameters

• Formula: C46 H50 Cl4 Mn6 N28 O10
• Calculated formula: C46 H50 Cl4 Mn6 N28 O10
• SMILES: c1cccc2C34c5cccc6[n]5[Mn]5([O]3[Mn]3([O]=CN(C)C)([O]=CN(C)C)([Cl]5)[N]([Mn]57([n]12)([N](=N#N)[Mn]12([O]8C9(c%10cccc[n]%10[Mn]([O]45)([N]3=N#N)(N=N#N)([O]79)[N]2=N#N)c2cccc3[n]2[Mn]8([n]2c(C3=O)cccc2)([Cl]1)Cl)([O]=CN(C)C)[O]=CN(C)C)N=N#N)=N#N)([n]1c(C6=O)cccc1)Cl
• Title of publication: New structural motifs in Mn cluster chemistry from the ketone/gem-diol and bis(gem¬-diol) forms of 2,6-di-(2-pyridylcarbonyl)pyridine: {MnII4MnIII2} and {MnII4MnIII6} complexes
• Authors of publication: Giannopoulos, Dimosthenis; Cunha-Silva, Luis; Ballesteros-Garrido, Rafael; Ballesteros, Rafael; Abarca, Belén; Escuer, Albert; Stamatatos, Theocharis
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.6867 ± 0.0009 Å
• b: 12.6297 ± 0.0012 Å
• c: 14.2706 ± 0.0013 Å
• α: 113.964 ± 0.004°
• β: 104.709 ± 0.004°
• γ: 97.42 ± 0.004°
• Cell volume: 1642.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No