Information card for entry 4341970

Structure parameters

• Formula: C76 H76 F3 La Mn3 N10 O20 S
• Calculated formula: C75.9997 H75.9993 F3 La Mn3 N9.9999 O19.9999 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: 14.3292 ± 0.0005 Å
• b: 14.3292 ± 0.0005 Å
• c: 67.288 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11965 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No