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Information card for entry 4309769
Preview
| Coordinates | 4309769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H48 Mn2 N9 O19 |
|---|---|
| Calculated formula | C48 H42 Mn2 N9 O19 |
| SMILES | [Mn]123(O[Mn]45(O1)([OH2])[n]1c(cccc1)c1[n]4c(cc(c1)c1c(cc(cc1C)C)C)c1[n]5cccc1)([OH2])[n]1c(cccc1)c1[n]2c(cc(c1)c1c(cc(cc1C)C)C)c1[n]3cccc1.O=N(=O)[O-].O=N(=O)[O-].O.O.O.O.O=N(=O)[O-].O.O |
| Title of publication | General Synthesis of Di-μ-oxo Dimanganese Complexes as Functional Models for the Oxygen Evolving Complex of Photosystem II |
| Authors of publication | Hongyu Chen; Ranitendranath Tagore; Siddhartha Das; Christopher Incarvito; J. W. Faller; Robert H. Crabtree; Gary W. Brudvig |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 7661 - 7670 |
| a | 7.9563 ± 0.0003 Å |
| b | 13.3147 ± 0.0004 Å |
| c | 25.5 ± 0.0007 Å |
| α | 80.666 ± 0.002° |
| β | 86.254 ± 0.002° |
| γ | 84 ± 0.002° |
| Cell volume | 2647.77 ± 0.15 Å3 |
| Cell temperature | 183.2 K |
| Ambient diffraction temperature | 183.2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0676 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections | 2.172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.17 |
| 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. |
4309769.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4309769.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309769.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309769.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309769.cif |
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Users of the data should acknowledge the original authors of the
structural data.