Information card for entry 4309359

Structure parameters

• Formula: C82 H78 Mn2 N4 Ni4 O26
• Calculated formula: C82 H78 Mn2 N4 Ni4 O26
• SMILES: C1(c2ccccc2)[O]2[Mn]34567[Mn]89%10%11%12[O]=C(c%13ccccc%13)O[Ni]%13%14([O]=1)([O]%10C(=[O][Ni]12([O]=CN(C)C)([O]5%12[Ni]2([O]=C(c5ccccc5)[O]6[Ni]([O]=C(O%13)c5ccccc5)(OC(c5ccccc5)=[O]4)([O]=C([O]82)c2ccccc2)([O]=CN(C)C)[O]39%14)([O]=C(c2ccccc2)O%11)(OC(=[O]1)c1ccccc1)[O]=CN(C)C)[O]=C(c1ccccc1)O7)c1ccccc1)[O]=CN(C)C
• Title of publication: Synthesis, Structure, and Magnetism of Heterometallic Carboxylate Complexes [MnIII2MII4O2(PhCOO)10(DMF)4], M = MnII, CoII, NiII
• Authors of publication: Konstantin S. Gavrilenko; Sergey V. Punin; Olivier Cador; Stéphane Golhen; Lahcène Ouahab; Vitaly V. Pavlishchuk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5903 - 5910
• a: 27.0152 ± 0.0009 Å
• b: 27.0152 ± 0.0009 Å
• c: 25.2913 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18458.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No