Information card for entry 4338426

Structure parameters

• Formula: C48 H126.1 B8 F32 N28 Ni4 O21.05
• Calculated formula: C48 H108 B7.998 F31.992 N28 Ni4 O21.002
• Title of publication: Concerted ligand exchange and the roles of counter anions in the reversible structural switching of crystalline Peptide metallo-macrocycles.
• Authors of publication: Miyake, Ryosuke; Shionoya, Mitsuhiko
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 5717 - 5723
• a: 15.8201 ± 0.0006 Å
• b: 15.8201 ± 0.0006 Å
• c: 19.8093 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4957.8 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0691
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No