Information card for entry 7708117

Structure parameters

• Formula: C70 H40 Co N10 O8 S2
• Calculated formula: C70 H40 Co N10 O8 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: 7.7256 ± 0.001 Å
• b: 23.64 ± 0.003 Å
• c: 15.7191 ± 0.0019 Å
• α: 90°
• β: 99.87 ± 0.004°
• γ: 90°
• Cell volume: 2828.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.01 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: 0.0707
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No