Information card for entry 7709000

Structure parameters

• Formula: C29 H35 Cl2 Er N6 O4
• Calculated formula: C29 H35 Cl2 Er N6 O4
• Title of publication: Magnetic behavior of the novel pentagonal-bipyramidal erbium(iii) complex (Et3NH)[Er(H2DAPS)Cl2]: high-frequency EPR study and crystal-field analysis
• Authors of publication: Spillecke, Lena; Koo, Changhyun; Maximova, Olga; Mironov, Vladimir S.; Kopotkov, Vycheslav A.; Korchagin, Denis V.; Vasiliev, Alexander N.; Yagubskii, Eduard B.; Klingeler, Rüdiger
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 18.729 ± 0.0005 Å
• b: 14.8702 ± 0.0004 Å
• c: 11.1918 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3116.96 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No