Information card for entry 7033773

Structure parameters

• Formula: C48 H117.71 B8 F32 N28 Ni4 O17.35
• Calculated formula: C48 H108 B8 F32 N28 Ni4 O17.35
• Title of publication: Selective CO2 gas adsorption in the narrow crystalline cavities of flexible peptide metallo-macrocycles.
• Authors of publication: Miyake, Ryosuke; Kuwata, Chika; Masumoto, Yui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 2993 - 2996
• a: 15.754 ± 0.002 Å
• b: 15.754 ± 0.002 Å
• c: 19.585 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4860.8 ± 1.1 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 7
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No