Information card for entry 7113771

Structure parameters

• Formula: C78 H86 Cl4 Mn8 N12 O48
• Calculated formula: C72 H74 Cl4 Mn8 N12 O42
• SMILES: c1cccc2c3cccc[n]3[Mn]3456([n]12)(O[Mn]1276([n]6ccccc6c6cccc[n]16)(O5)O[Mn]1567([n]7ccccc7c7[n]1cccc7)[O]2[Mn]127([O]=C(O5)C)(O[Mn]52([n]2ccccc2c2[n]5cccc2)(O1)([O]=C(C)O7)[OH2])[O]=C(O6)C)O[Mn]1254([n]4ccccc4c4[n]1cccc4)[O]3[Mn]134([O]=C(O2)C)(O[Mn]23([n]3ccccc3c3[n]2cccc3)(O1)([O]=C(O4)C)[OH2])[O]=C(O5)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: A novel aggregate of [Mn2(μ-O)2] units: [Mn8O10(O2CMe)6(H2O)2(bpy)6]4+ with a serpentine core
• Authors of publication: Tasiopoulos, Anastasios J.; Abboud, Khalil A.; Christou, George
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 5
• Pages of publication: 580 - 581
• a: 13.1494 ± 0.0007 Å
• b: 13.7254 ± 0.0007 Å
• c: 15.8387 ± 0.0008 Å
• α: 65.623 ± 0.002°
• β: 79.268 ± 0.002°
• γ: 73.316 ± 0.002°
• Cell volume: 2486.6 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103998
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No