Information card for entry 4338422

Structure parameters

• Formula: C48 H128.99 B8 F32 N28 Ni4 O22.49
• Calculated formula: C48 H108 B8 F32 N28 Ni4 O22.488
• 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: 15.8466 ± 0.0005 Å
• b: 15.8466 ± 0.0005 Å
• c: 19.7686 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4964.2 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No