Information card for entry 2022177

Structure parameters

• Chemical name: Triethylazanium tetrakis(μ~2~-5-amino-1,2,3,4-tetrazolido)tetrakis(μ~3~-4-chloro-2-{[(1<i>H</i>-tetrazol-1-id-5-yl)imino]methyl}phenolato)di-μ~3~-oxido-pentairon(III) acetonitrile monosolvate monohydrate
• Formula: C44 H45 Cl4 Fe5 N42 O7
• Calculated formula: C44 H45 Cl4 Fe5 N42 O7
• Title of publication: Synthesis, structure and magnetism of a new ionic pentanuclear iron cluster
• Authors of publication: Deng, Qianjun; Wang, Jiming; Li, Guangzhao; Zhang, Shuhua
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• a: 11.2862 ± 0.0003 Å
• b: 29.3083 ± 0.0008 Å
• c: 19.6024 ± 0.0006 Å
• α: 90°
• β: 98.393 ± 0.002°
• γ: 90°
• Cell volume: 6414.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes