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Information card for entry 4124539
Preview
| Coordinates | 4124539.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H50 Mn2 N8 O13 S2 |
|---|---|
| Calculated formula | C38 H44 Mn2 N8 O13 S2 |
| Title of publication | How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. |
| Authors of publication | Beckwith, Martha A.; Ames, William; Vila, Fernando D.; Krewald, Vera; Pantazis, Dimitrios A.; Mantel, Claire; Pécaut, Jacques; Gennari, Marcello; Duboc, Carole; Collomb, Marie-Noëlle; Yano, Junko; Rehr, John J.; Neese, Frank; DeBeer, Serena |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 40 |
| Pages of publication | 12815 - 12834 |
| a | 9.868 ± 0.004 Å |
| b | 10.525 ± 0.004 Å |
| c | 11.993 ± 0.005 Å |
| α | 80.076 ± 0.007° |
| β | 74.657 ± 0.007° |
| γ | 76.182 ± 0.007° |
| Cell volume | 1158.5 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1035 |
| Residual factor for significantly intense reflections | 0.0727 |
| Weighted residual factors for significantly intense reflections | 0.185 |
| Weighted residual factors for all reflections included in the refinement | 0.1986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124539.cif |
| 170080 | 2015-11-06 | cif/ Updating files of 4124539 Original log message: Adding full bibliography for 4124539.cif. |
4124539.cif |
| 159061 | 2015-10-01 | cif/ Adding structures of 4124539 via cif-deposit CGI script. |
4124539.cif |
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Users of the data should acknowledge the original authors of the
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