Information card for entry 7713326

Structure parameters

• Formula: C30 H28 Er N5 Ni O13.5 S2
• Calculated formula: C30 H28 Er N5 Ni O13.5 S2
• Title of publication: Lanthanoid Coordination Prompts Unusually Distorted Pseudo-Octahedral NiII Coordination in Heterodinuclear Ni-Ln Complexes: Synthesis, Structure and Understanding of Magnetic Behaviour through Experiment and Computation
• Authors of publication: Dutta, Biswarup; Guizouarn, Thierry; Pointillart, Fabrice; Kotrle, Kamil; Herchel, Radovan; Ray, Debashis
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.17 ± 0.0007 Å
• b: 21.0171 ± 0.0014 Å
• c: 18.867 ± 0.0012 Å
• α: 90°
• β: 92.063 ± 0.005°
• γ: 90°
• Cell volume: 3633.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• 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: 0.0308
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No