Information card for entry 7053839

Structure parameters

• Formula: C36 H50 Cl Mn4 N3 Na O27
• Calculated formula: C36 H50 Cl Mn4 N3 Na O27
• SMILES: c12c3c(C=[N]4CC5[O]6[Mn]784[O]3[Na]349([O]%10c%11c([O]4C)cccc%11C=[N]4CC%11[O]%12[Mn]%104(OC=O)(OC=O)[O]8[Mn]48([N](=Cc%10cccc([O]3C)c%10[O]94)CC3C[OH][Mn]6%12([OH]C5)([OH]C%11)[O]83)O=C[O]7)[O]1C)ccc2.Cl(=O)(=O)(=O)[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: 11.996 ± 0.003 Å
• b: 13.521 ± 0.003 Å
• c: 16.09 ± 0.003 Å
• α: 92.969 ± 0.002°
• β: 90.744 ± 0.004°
• γ: 112.64 ± 0.004°
• Cell volume: 2403.9 ± 0.9 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: 0.0526
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No