Information card for entry 7708109

Structure parameters

• Formula: C86 H60 N10 Ni O8 S2
• Calculated formula: C86 H60 N10 Ni 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: 8.8308 ± 0.0003 Å
• b: 13.9574 ± 0.0005 Å
• c: 15.7081 ± 0.0005 Å
• α: 111.871 ± 0.001°
• β: 97.215 ± 0.001°
• γ: 93.746 ± 0.001°
• Cell volume: 1769.26 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.98 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: 0.0421
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No