Information card for entry 7708110

Structure parameters

• Formula: C82 H50 Co N12 O12 S2
• Calculated formula: C82 H50 Co N12 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: 15.4952 ± 0.0006 Å
• b: 24.9826 ± 0.0014 Å
• c: 10.2664 ± 0.0004 Å
• α: 90°
• β: 120.937 ± 0.001°
• γ: 90°
• Cell volume: 3408.8 ± 0.3 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 101.81 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No