Information card for entry 7108690

Structure parameters

• Formula: C44.82 H38.45 Cl2 N4 Ni O0.82
• Calculated formula: C44.816 H38.448 Cl2 N4 Ni O0.816
• 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: 12.3778 ± 0.0017 Å
• b: 16.212 ± 0.002 Å
• c: 19.398 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3892.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No