Information card for entry 4336438

Structure parameters

• Formula: C89.5 H88.5 Fe4 N O5 P2 S7
• Calculated formula: C89.5 H82 Fe4 N O5 P2 S7
• Title of publication: [3:1] Site-Differentiated [4Fe-4S] Clusters Having One Carboxylate and Three Thiolates
• Authors of publication: Tamaki Terada; Kiyohisa Hirabayashi; Dong Liu; Tomohiko Nakamura; Takuya Wakimoto; Tsuyoshi Matsumoto; Kazuyuki Tatsumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11997 - 12004
• a: 21.157 ± 0.003 Å
• b: 14.06 ± 0.002 Å
• c: 28.02 ± 0.004 Å
• α: 90°
• β: 91.294 ± 0.002°
• γ: 90°
• Cell volume: 8333 ± 2 ų
• Cell temperature: 172 K
• Ambient diffraction temperature: 172 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.2678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No