Information card for entry 7108685

Structure parameters

• Formula: C76 H52 Cl2 N4 Ni
• Calculated formula: C76 H52 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: 9.6749 ± 0.0005 Å
• b: 23.1727 ± 0.0012 Å
• c: 28.2174 ± 0.0015 Å
• α: 90°
• β: 95.526 ± 0.001°
• γ: 90°
• Cell volume: 6296.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No