Information card for entry 7021459

Structure parameters

• Formula: C96 H168 Cu10 Gd2 N20 O36
• Calculated formula: C96 H108 Cu10 Gd2 N20 O45
• Title of publication: Selective anion encapsulation in solid-state Ln(iii)[15-metallacrown-5](3+) compartments through secondary sphere interactions.
• Authors of publication: Jankolovits, Joseph; Cutland Van-Noord, Annabel D; Kampf, Jeff W.; Pecoraro, Vincent L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 27
• Pages of publication: 9803 - 9808
• a: 14.735 ± 0.003 Å
• b: 27.448 ± 0.006 Å
• c: 33.677 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13621 ± 5 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No