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Information card for entry 4331723
Preview
| Coordinates | 4331723.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H82 Cl6 Mn4 N12 O44 |
|---|---|
| Calculated formula | C68 H62 Cl6 Mn4 N12 O44 |
| Title of publication | New linear high-valent tetranuclear manganese-oxo cluster relevant to the oxygen-evolving complex of photosystem II with oxo, hydroxo, and aqua coordinated to a single Mn(IV). |
| Authors of publication | Chen, Hongyu; Collomb, Marie-Noëlle; Duboc, Carole; Blondin, Geneviève; Rivière, Eric; Faller, J. W.; Crabtree, Robert H.; Brudvig, Gary W. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Journal issue | 25 |
| Pages of publication | 9567 - 9573 |
| a | 28.38 ± 0.0013 Å |
| b | 16.2321 ± 0.0007 Å |
| c | 21.237 ± 0.0009 Å |
| α | 90° |
| β | 119.883 ± 0.002° |
| γ | 90° |
| Cell volume | 8482.5 ± 0.7 Å3 |
| Cell temperature | 183.2 K |
| Ambient diffraction temperature | 183.2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1842 |
| Residual factor for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections | 1.751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.49 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4331723.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4331723.cif |
| 120065 | 2014-07-11 | cif/ Updating files of 4331723 Original log message: Adding full bibliography for 4331723.cif. |
4331723.cif |
| 97833 | 2014-01-29 | cif/ Adding structures of 4331723 via cif-deposit CGI script. |
4331723.cif |
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