Information card for entry 7108683

Structure parameters

• Formula: C60 H46 Cl2 N4 Ni
• Calculated formula: C60 H46 Cl2 N4 Ni
• Title of publication: A mechanochemically synthesised solid solution enables engineering of the sorption properties of a Werner clathrate
• Authors of publication: Eustina Batisai; Matteo Lusi; Tia Jacobs; Leonard J. Barbour
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 12171
• a: 12.6484 ± 0.0013 Å
• b: 12.7069 ± 0.0013 Å
• c: 15.9544 ± 0.0017 Å
• α: 89.157 ± 0.002°
• β: 77.167 ± 0.002°
• γ: 88.118 ± 0.002°
• Cell volume: 2498.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No