Information card for entry 7114462

Structure parameters

• Common name: (2H[2.2.2]cryptand)2+(p-sulfonatocalix[4]arene)4-2(M(H2O)4)3+2
• Formula: C9.25 H10.75 N0.25 Nd0.25 O6.38 S
• Calculated formula: C9.26 H8.25 N0.25 Nd0.25 O6.38 S
• Title of publication: Capture of di-protonated [2.2.2]cryptand in the cavity of two p-sulfonated calixarenes as part of 2-D bi-layer lanthanide coordination polymers
• Authors of publication: Dalgarno, Scott J.; Raston, Colin L.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 19
• Pages of publication: 2216
• a: 11.9026 ± 0.0017 Å
• b: 11.9026 ± 0.0017 Å
• c: 32.876 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4657.6 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c :2
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No