Information card for entry 8000555

Structure parameters

• Formula: C46 H44 Ir N14 O14 Yb
• Calculated formula: C46 H44 Ir N14 O14 Yb
• Title of publication: Combined Experimental and Ab Initio Methods for Rationalization of Magneto-Luminescent Properties of Yb^III Nanomagnets Embedded in Cyanido/Thiocyanidometallate-Based Crystals.
• Authors of publication: Zakrzewski, Jakub J.; Kumar, Kunal; Zychowicz, Mikolaj; Jankowski, Robert; Wyczesany, Maciej; Sieklucka, Barbara; Ohkoshi, Shin-Ichi; Chorazy, Szymon
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2021
• Pages of publication: 10558 - 10566
• a: 13.8789 ± 0.0014 Å
• b: 25.716 ± 0.003 Å
• c: 28.221 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10072.4 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No