Information card for entry 4341969

Structure parameters

• Formula: C76 H76 F3 Gd Mn3 N10 O20 S
• Calculated formula: C76 H76 F3 Gd Mn3 N10 O20 S
• Title of publication: Investigations of the Effect of the Non-Manganese Metal in Heterometallic-Oxido Cluster Models of the Oxygen Evolving Complex of Photosystem II: Lanthanides as Substitutes for Calcium.
• Authors of publication: Lin, Po-Heng; Takase, Michael K.; Agapie, Theodor
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 59 - 64
• a: 12.9591 ± 0.0006 Å
• b: 14.9868 ± 0.0007 Å
• c: 19.8869 ± 0.0009 Å
• α: 84.749 ± 0.003°
• β: 81.986 ± 0.003°
• γ: 87.662 ± 0.003°
• Cell volume: 3807 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No