Information card for entry 2022087

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[bis(thiocyanato-κ<i>N</i>)iron(II)]-bis[μ-5-methyl-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)benzene-1,3-dicarboxamide-κ^2^<i>N</i>:<i>N</i>']] methanol disolvate dihydrate]
• Formula: C42 H44 Fe N10 O8 S2
• Calculated formula: C42 H44 Fe N10 O8 S2
• Title of publication: Tuning of crystallization method and ligand conformation to give a mononuclear compound or two-dimensional SCO coordination polymer based on a new semi-rigid V-shaped bis-pyridyl bis-amide ligand
• Authors of publication: Hao, Xiaoyun; Dou, Yong; Cao, Tong; Qin, Lan; Yang, Lu; Liu, Hui; Li, Dacheng; Liu, Qingyun; Zhang, Daopeng; Zhou, Zhen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 8.3685 ± 0.0005 Å
• b: 17.9701 ± 0.001 Å
• c: 14.8291 ± 0.0011 Å
• α: 90°
• β: 103.411 ± 0.007°
• γ: 90°
• Cell volume: 2169.2 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.078
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes