Information card for entry 7708108

Structure parameters

• Formula: C82 H50 N12 Ni O12 S2
• Calculated formula: C82 H50 N12 Ni O12 S2
• Title of publication: Reversible single-crystal to single-crystal phase transformation between a new Werner clathrate and its apohost.
• Authors of publication: Matos, Catiúcia R M O; Sanii, Rana; Wang, Shi-Qiang; Ronconi, Célia M; Zaworotko, Michael J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 37
• Pages of publication: 12923 - 12930
• a: 10.2636 ± 0.0004 Å
• b: 24.8917 ± 0.001 Å
• c: 13.4739 ± 0.0006 Å
• α: 90°
• β: 100.149 ± 0.002°
• γ: 90°
• Cell volume: 3388.4 ± 0.2 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104.31 K
• Number of distinct elements: 6
• 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: 0.088
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No