Information card for entry 7708106

Structure parameters

• Formula: C70 H40 N10 Ni O8 S2
• Calculated formula: C70 H40 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: 7.5858 ± 0.0008 Å
• b: 23.454 ± 0.003 Å
• c: 15.5656 ± 0.0017 Å
• α: 90°
• β: 98.707 ± 0.004°
• γ: 90°
• Cell volume: 2737.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.1173
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No