Information card for entry 7053840

Structure parameters

• Formula: C55 H65 Cl1.5 Mn4 N3 Na O29
• Calculated formula: C55 H65 Cl1.5 Mn4 N3 Na O29
• SMILES: c12c3c([O](C)[Na]45678[O](C)c9cccc%10c9[O]4[Mn]49%11[N](=C%10)C[C@@H]%10[O]4[Mn]4%12%13([OH]C%10)[O]%10[C@@H](C[N]%14=Cc%15cccc([O]5C)c%15[O]6[Mn]%10%14[O]89[Mn]5([N](=C1)CC(C[OH]%13)[O]%125)([O]37)OC(=[O]%11)c1ccccc1)C[OH]4)ccc2.O=Cl(=O)(=O)[O-].C(=O)(c1ccccc1)O.C(=O)(c1ccccc1)[O-].CO.Cl(=O)(=O)(=O)[O-].O.O.O.c12c3c([O](C)[Na]45678[O](C)c9cccc%10c9[O]4[Mn]49%11[N](=C%10)C[C@H]%10[O]4[Mn]4%12%13([OH]C%10)[O]%10[C@H](C[N]%14=Cc%15cccc([O]5C)c%15[O]6[Mn]%10%14[O]89[Mn]5([N](=C1)CC(C[OH]%13)[O]%125)([O]37)OC(=[O]%11)c1ccccc1)C[OH]4)ccc2.O=Cl(=O)(=O)[O-].C(=O)(c1ccccc1)O.C(=O)(c1ccccc1)[O-].CO.Cl(=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: 14.061 ± 0.003 Å
• b: 14.937 ± 0.003 Å
• c: 18.31 ± 0.004 Å
• α: 84.71 ± 0.03°
• β: 74.37 ± 0.03°
• γ: 63.73 ± 0.03°
• Cell volume: 3319.3 ± 1.6 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: 0.1751
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2601
• Weighted residual factors for all reflections included in the refinement: 0.3379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No