Information card for entry 4338582

Structure parameters

• Formula: C144 H136 B6 Co2 Fe6 N54 Na2 O20
• Calculated formula: C144 H136 B6 Co2 Fe6 N54 Na2 O20
• SMILES: [BH]12n3[n](cc4ccccc34)[Fe](C#N)(C#[N][Co]([OH2])([N]#C[Fe]34([n]5n(c6ccccc6c5)[BH](n5[n]3cc3c5cccc3)n3[n]4cc4c3cccc4)(C#N)C#N)[N]#C[Fe]34(C#N)([n]5cc6ccccc6n5[BH](n5c6c(c[n]35)cccc6)n3c5ccccc5c[n]43)C#N)(C#N)([n]3n1c1c(c3)cccc1)[n]1n2c2ccccc2c1.[Na+].O.O.O.O.O.O.O.O.O
• Title of publication: A Family of Polynuclear Clusters Containing Cyano-Bridged T-Shaped Fe^III^~3~M^II^ (M = Cu, Co, Mn) Metal Cores: Syntheses, Structures, and Magnetic Properties
• Authors of publication: Gu, Zhi-Guo; Xu, Yi-Fan; Kang, Ling-Chen; Li, Yi-Zhi; Zuo, Jing-Lin; You, Xiao-Zeng
• Journal of publication: Inorganic chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5073 - 5080
• a: 13.9608 ± 0.0016 Å
• b: 27.014 ± 0.003 Å
• c: 27.227 ± 0.003 Å
• α: 90°
• β: 120.447 ± 0.005°
• γ: 90°
• Cell volume: 8852.3 ± 1.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No