Information card for entry 7041953

Structure parameters

• Formula: C38 H61 Cl4 N12 Ni2 O18 S3
• Calculated formula: C38 H61 Cl3 N12 Ni2 O14 S3
• Title of publication: Modulation of the CO2 fixation in dinickel azacryptands.
• Authors of publication: Möller, F; Castañeda-Losada, L; Junqueira, J. R. C.; Miller, R. G.; Reback, M. L.; Mallick, B.; van Gastel, M.; Apfel, U.-P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 5680 - 5688
• a: 10.1796 ± 0.001 Å
• b: 15.2919 ± 0.0014 Å
• c: 21.793 ± 0.002 Å
• α: 101.454 ± 0.008°
• β: 103.465 ± 0.009°
• γ: 102.672 ± 0.008°
• Cell volume: 3105.4 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1619
• Residual factor for significantly intense reflections: 0.1246
• Weighted residual factors for significantly intense reflections: 0.3355
• Weighted residual factors for all reflections included in the refinement: 0.3818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No