Information card for entry 4315481

Structure parameters

• Formula: C93 H72 Cl6 I3 Mn6 N8 O18
• Calculated formula: C93 H72 Cl6 I3 Mn6 N8 O18
• SMILES: c1cccc2C(c3ccccc3)=[N]3O[Mn]4567O[N]8=C(c9cccc[n]9[Mn]9%10%118[O]8=C(c%12ccccc%12)O[Mn]%123([n]12)[O]=C(c1ccccc1)O[Mn]123%13[n]%14ccccc%14C(c%14ccccc%14)=[N]1[O]5[Mn]15([n]%14ccccc%14C(c%14ccccc%14)=[N]1O4)([O]=C(c1ccccc1)[O]3[Mn]8([O]=C(c1ccccc1)O2)(OC(c1ccccc1)=[O]9)([O]6%12%13)[O]7%115)[O]=C(c1ccccc1)O%10)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.I[I-]I
• Title of publication: Rare Oxidation-State Combinations and Unusual Structural Motifs in Hexanuclear Mn Complexes Using 2-Pyridyloximate Ligands
• Authors of publication: Constantinos C. Stoumpos; Ross Inglis; Olivier Roubeau; Harikleia Sartzi; Alexandros A. Kitos; Constantinos J. Milios; Guillem Aromí; Anastasios J. Tasiopoulos; Vasilios Nastopoulos; Euan K. Brechin; Spyros P. Perlepes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4388 - 4390
• a: 14.9607 ± 0.0007 Å
• b: 18.1375 ± 0.0007 Å
• c: 21.3866 ± 0.0008 Å
• α: 100.943 ± 0.003°
• β: 107.534 ± 0.003°
• γ: 112.724 ± 0.004°
• Cell volume: 4784.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No