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Information card for entry 7031531
Preview
| Coordinates | 7031531.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H42 Fe2 N8 O14 S3 |
|---|---|
| Calculated formula | C37 H42 Fe2 N8 O14 S3 |
| SMILES | [Fe]1234(O[Fe]567(OS(=O)(=O)O1)[n]1ccccc1C[N]5(Cc1[n]7cccc1)Cc1[n]6cccc1)[n]1ccccc1C[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1.S(=O)(=O)([O-])O.S(=O)(=O)([O-])O.OC |
| Title of publication | Mechanism of water oxidation by non-heme iron catalysts when driven with sodium periodate. |
| Authors of publication | Parent, Alexander R.; Nakazono, Takashi; Lin, Shu; Utsunomiya, Satoshi; Sakai, Ken |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 33 |
| Pages of publication | 12501 - 12513 |
| a | 12.8773 ± 0.001 Å |
| b | 24.3493 ± 0.0019 Å |
| c | 13.5153 ± 0.001 Å |
| α | 90° |
| β | 102.513 ± 0.001° |
| γ | 90° |
| Cell volume | 4137.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0338 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0678 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180021 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/15. |
7031531.cif |
| 132134 | 2015-02-21 | cif/ (antanas@koala.ibt.lt) Changing various placeholders in '_chemical_name_systematic' tag value into '?' for CIFs 2009056, 4030135, 4327435, 4069878, 7006563, 7031531. |
7031531.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 {}' |
7031531.cif |
| 121696 | 2014-08-08 | cif/ Updating files of 7031530, 7031531 Original log message: Adding full bibliography for 7031530--7031531.cif. |
7031531.cif |
| 118924 | 2014-07-03 | cif/ Adding structures of 7031530, 7031531 via cif-deposit CGI script. |
7031531.cif |
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Users of the data should acknowledge the original authors of the
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