Information card for entry 4301319

Structure parameters

• Formula: C44 H79 Mn4 Na3 O30
• Calculated formula: C44 H79 Mn4 Na3 O30
• SMILES: [Mn]12345[O]67[Mn]89%10%11[O]%124[Na]4([O]%132[Mn]2%14%15([O]%163[Na]3([O]1([Mn]1%17%18([O]5([Na]6([OH2])([OH2])([O]1C(=CC(C)=[O]%17)C)[O]%10C(C)=CC(C)=[O]%11)CC(C%16)(C%12)CC)[O]=C(C=C(C)[O]3%18)C)CC(C7)(C%13)CC)([OH2])([OH2])[O]2C(C)=CC(C)=[O]%14)[O]4C(=CC(C)=[O]%15)C)([OH2])([OH2])[O]8C(=CC(C)=[O]9)C.CC(=O)[O-].O.O.O.O
• Title of publication: Ferromagnetic Disklike MnIVMnII3NaI3 Heptanuclear Complex with a S= 9 Ground State
• Authors of publication: Cai-Ming Liu; De-Qing Zhang; Dao-Ben Zhu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 792 - 794
• a: 39.016 ± 0.008 Å
• b: 13.884 ± 0.003 Å
• c: 23.87 ± 0.005 Å
• α: 90°
• β: 96.77 ± 0.03°
• γ: 90°
• Cell volume: 12840 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No