Information card for entry 7713072

Structure parameters

• Formula: C76.5 H86 Cl3 N8 O4 Zn2
• Calculated formula: C76.5 H86 Cl3 N8 O4 Zn2
• Title of publication: Lithium metal atoms fill vacancies in the germanium network of a type-I clathrate: Synthesis and structural characterization of Ba8Li5Ge41
• Authors of publication: Ghosh, Kowsik; Ovchinnikov, Alexander; Baitinger, Michael; Krnel, Mitja; Burkhardt, Ulrich; Grin, Yuri; Bobev, Svilen
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.2841 ± 0.0006 Å
• b: 10.5138 ± 0.0008 Å
• c: 19.9849 ± 0.0015 Å
• α: 89.305 ± 0.003°
• β: 80.72 ± 0.004°
• γ: 82.276 ± 0.004°
• Cell volume: 1702.2 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα~1~
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No