Information card for entry 7127493

Structure parameters

• Formula: C57 H48 Cl2 Fe3 N6 Ni2 O22
• Calculated formula: C57 H48 Cl2 Fe3 N6 Ni2 O22
• Title of publication: Pentanuclear clusters resembling the cubane-dangler connectivity in the native oxygen-evolving center of photosystem II.
• Authors of publication: Yang, Chao; Wang, Shenyu; Sai, Fusheng; Liu, Dingqi; Sun, Fuxing; Gu, Yu; Wu, Gang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 113 - 116
• a: 14.1061 ± 0.001 Å
• b: 14.4531 ± 0.0009 Å
• c: 17.9914 ± 0.0012 Å
• α: 79.977 ± 0.002°
• β: 68.32 ± 0.002°
• γ: 72.495 ± 0.002°
• Cell volume: 3242.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2467
• Weighted residual factors for all reflections included in the refinement: 0.2709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No