Information card for entry 7002910

Structure parameters

• Formula: C68 H76 Mn4 N18 O20
• Calculated formula: C68 H76 Mn4 N18 O20
• SMILES: [Mn]1234([OH2])[O]=C(O[Mn]56(Oc7c(c8[n]5n2c(n8)c2[n]1cccc2)cccc7)(Oc1c(c2[n]6[n]4c([nH]2)c2[n]3cccc2)cccc1)[OH2])c1cccc(c1)C(=O)O[Mn]123([OH]C)[n]4ccccc4c4[n]1[n]1[Mn]5(Oc6c(c1[nH]4)cccc6)(Oc1c(c4[n]5n3c(n4)c3[n]2cccc3)cccc1)([OH2])[O]=CN(C)C.O=CN(C)C.O.O.O.OC.O.O
• Title of publication: Synthesis, structures and magnetic properties of polynuclear mixed-valence MnIIMnIII complexes containing 3-(2-phenol)-5-(pyridin-2-yl)-1,2,4-triazole ligand
• Authors of publication: Liu, Hui; Tian, Jinlei; Kou, Yingying; Zhang, Jingyan; Feng, Li; Li, Dongdong; Gu, Wen; Liu, Xin; Liao, Daizheng; Cheng, Peng; Ribas, Joan; Yan, Shiping
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 47
• Pages of publication: 10511 - 10517
• a: 14.473 ± 0.003 Å
• b: 15.913 ± 0.003 Å
• c: 18.59 ± 0.004 Å
• α: 94.98 ± 0.03°
• β: 110.5 ± 0.03°
• γ: 112.14 ± 0.03°
• Cell volume: 3595 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No