Information card for entry 7021460

Structure parameters

• Chemical name: Gd[15-MC Cu(II), L-homophenylalanineHA-5](adipate)(nitrate)0.5
• Formula: C112 H170.5 Cu10 Gd2 N22 O51.25
• Calculated formula: C112 H136 Cu10 Gd2 N22 O51.25
• 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: 15.0407 ± 0.0008 Å
• b: 29.2565 ± 0.0015 Å
• c: 15.7377 ± 0.0008 Å
• α: 90°
• β: 96.336 ± 0.001°
• γ: 90°
• Cell volume: 6882.9 ± 0.6 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No