Information card for entry 7053838

Structure parameters

• Formula: C35 H47 Cl Mn4 N12 Na O19
• Calculated formula: C35 H47 Cl Mn4 N12 Na O19
• SMILES: c1cc2C=[N]3C[C@@H]([O]4[Mn]53([O]3[Mn]678[O]9c%10c(C=[N]7C[C@H]7C[OH][Mn]%114([O]67)[O]4[Mn]63([N](=Cc3c([O]67)c([O]6C)ccc3)CC4C[OH]%11)([N]5=N#N)[N]8=N#N)cccc%10[O]3C)(N=N#N)[O]4c2c(c1)[O](C)[Na]34679)CO.C(C)O.Cl(=O)(=O)(=O)[O-].O.c1cc2C=[N]3C[C@H]([O]4[Mn]53([O]3[Mn]678[O]9c%10c(C=[N]7C[C@@H]7C[OH][Mn]%114([O]67)[O]4[Mn]63([N](=Cc3c([O]67)c([O]6C)ccc3)CC4C[OH]%11)([N]5=N#N)[N]8=N#N)cccc%10[O]3C)(N=N#N)[O]4c2c(c1)[O](C)[Na]34679)CO.C(C)O.Cl(=O)(=O)(=O)[O-].O
• Title of publication: A series of [NaMnIII3MnII] clusters constructed using a multidentate Schiff-base ligand and decorated with different auxiliary ligands
• Authors of publication: Cong, Linlin; Qin, Xiaoting; Sun, Wei; Wang, Yanqin; Ding, Shuai; Liu, Zhiliang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 2
• Pages of publication: 545
• a: 12.01 ± 0.002 Å
• b: 13.787 ± 0.003 Å
• c: 16.094 ± 0.003 Å
• α: 94.06 ± 0.03°
• β: 106.74 ± 0.03°
• γ: 109.78 ± 0.03°
• Cell volume: 2359.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0934
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No