Information card for entry 7053837

Structure parameters

• Formula: C35 H50 Cl Mn4 N12 Na O21
• Calculated formula: C35 H50 Cl Mn4 N12 Na O21
• SMILES: c1(c2c(ccc1)C=[N]1C[C@@H]([O]3[Mn]1([O]1[Mn]45[O]6[Mn]73([OH]C[C@H]6C[N]5=Cc3c([O]45)c(ccc3)[O]3C)[O]4[Mn]61[N](=Cc1cccc([O]8C)c1[O]61)C[C@@H]4C[OH]7)[O]24)CO)[O](C)[Na]13458.[N-]N#N.N(=[N-])#N.CCO.Cl(=O)(=O)(=O)[O-].[N-]N#N.O.O.O.c1(c2c(ccc1)C=[N]1C[C@H]([O]3[Mn]1([O]1[Mn]45[O]6[Mn]73([OH]C[C@@H]6C[N]5=Cc3c([O]45)c(ccc3)[O]3C)[O]4[Mn]61[N](=Cc1cccc([O]8C)c1[O]61)C[C@H]4C[OH]7)[O]24)CO)[O](C)[Na]13458.[N-]N#N.N(=[N-])#N.CCO.Cl(=O)(=O)(=O)[O-].[N-]N#N.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: 11.652 ± 0.003 Å
• b: 13.436 ± 0.004 Å
• c: 17.311 ± 0.004 Å
• α: 89.705 ± 0.007°
• β: 77.957 ± 0.007°
• γ: 89.449 ± 0.007°
• Cell volume: 2650.4 ± 1.2 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: 0.1206
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.3435
• Weighted residual factors for all reflections included in the refinement: 0.3578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.35
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No