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Information card for entry 4112794
Preview
| Coordinates | 4112794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C57 H59 Cl6 F6 Mn4 N12 O24 S2 |
|---|---|
| Calculated formula | C57 H59 Cl6 F6 Mn4 N12 O24 S2 |
| SMILES | [Mn]12345O[Mn]6789[O](C(C[N]%10(Cc%11[n]%12cccc%11)Cc%11[n]%13cccc%11)C[N]6(Cc6[n]7cccc6)Cc6[n]8cccc6)[Mn]%10%12%13(O[Mn]678(O9)[O]1C(C[N]7(Cc1[n]8cccc1)Cc1[n]6cccc1)C[N]2(Cc1[n]3cccc1)Cc1[n]5cccc1)O4.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].ClC(Cl)Cl |
| Title of publication | Shape-Shifting Tetranuclear Oxo-Bridged Manganese Cluster: Relevance to Photosystem II Water Oxidase Active Site |
| Authors of publication | Sumitra Mukhopadhyay; Henry J. Mok; Richard J. Staples; William H. Armstrong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 9202 - 9204 |
| a | 13.044 ± 0.002 Å |
| b | 15.333 ± 0.002 Å |
| c | 20.86 ± 0.003 Å |
| α | 79.487 ± 0.004° |
| β | 83.767 ± 0.003° |
| γ | 74.999 ± 0.003° |
| Cell volume | 3954 ± 1 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1895 |
| Residual factor for significantly intense reflections | 0.0993 |
| Weighted residual factors for significantly intense reflections | 0.2243 |
| Weighted residual factors for all reflections included in the refinement | 0.2685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178898 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27. |
4112794.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112794.cif |
| 65209 | 2012-09-05 | cif/ Adding structures of 4112794 via cif-deposit CGI script. |
4112794.cif |
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Users of the data should acknowledge the original authors of the
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