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Information card for entry 4133418
Preview
Coordinates | 4133418.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C95 H71 Cl2 F3 Mn4 N6 O16 P3 S |
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Calculated formula | C95 H71 Cl2 F3 Mn4 N6 O16 P3 S |
Title of publication | Tetranuclear [Mn<sup>III</sup>Mn<sub>3</sub><sup>IV</sup>O<sub>4</sub>] Complexes as Spectroscopic Models of the S<sub>2</sub> State of the Oxygen Evolving Complex in Photosystem II. |
Authors of publication | Lee, Heui Beom; Shiau, Angela A.; Oyala, Paul H.; Marchiori, David A.; Gul, Sheraz; Chatterjee, Ruchira; Yano, Junko; Britt, R. David; Agapie, Theodor |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2018 |
Journal volume | 140 |
Journal issue | 49 |
Pages of publication | 17175 - 17187 |
a | 14.3608 ± 0.0009 Å |
b | 27.4932 ± 0.0017 Å |
c | 23.6617 ± 0.0014 Å |
α | 90° |
β | 101.255 ± 0.002° |
γ | 90° |
Cell volume | 9162.5 ± 1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 9 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0861 |
Residual factor for significantly intense reflections | 0.059 |
Weighted residual factors for significantly intense reflections | 0.1539 |
Weighted residual factors for all reflections included in the refinement | 0.1739 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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