Information card for entry 8000553

Structure parameters

• Formula: C139.67 H96 Cd5.33 N43.67 O34 Yb3
• Calculated formula: C139.667 H96 Cd5.3334 N43.6668 O34 Yb3
• 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: 53.198 ± 0.004 Å
• b: 12.3749 ± 0.0009 Å
• c: 24.9475 ± 0.0018 Å
• α: 90°
• β: 90.362 ± 0.003°
• γ: 90°
• Cell volume: 16423 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No