Information card for entry 7700285

Structure parameters

• Formula: C46 H61 Er O3
• Calculated formula: C46 H61 Er O3
• Title of publication: Design principle of half-sandwich type erbium single-ion magnets through crystal field engineering: a combined magnetic and electronic structure study.
• Authors of publication: Meng, Yin-Shan; Yang, Mu-Wen; Xu, Ling; Xiong, Jin; Hu, Ji-Yun; Liu, Tao; Wang, Bing-Wu; Gao, Song
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 28
• Pages of publication: 10407 - 10411
• a: 12.4119 ± 0.0003 Å
• b: 16.2512 ± 0.0004 Å
• c: 20.0292 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4040.06 ± 0.17 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No