Information card for entry 7708116

Structure parameters

• Formula: C86 H60 Co N10 O8 S2
• Calculated formula: C86 H60 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: 8.98 ± 0.0002 Å
• b: 13.9351 ± 0.0003 Å
• c: 15.8237 ± 0.0003 Å
• α: 110.534 ± 0.001°
• β: 97.701 ± 0.001°
• γ: 93.612 ± 0.001°
• Cell volume: 1824.64 ± 0.07 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 299.99 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: 0.0532
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No