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Information card for entry 7031530
Preview
| Coordinates | 7031530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Fe(BPyA)SO4 |
|---|---|
| Formula | C36 H63 Fe2 N6 O17.5 S2 |
| Calculated formula | C36.02 H50 Fe2 N6 O17.52 S2 |
| 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 | 16.051 ± 0.005 Å |
| b | 19.314 ± 0.006 Å |
| c | 14.958 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4637 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0877 |
| Residual factor for significantly intense reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.1902 |
| Weighted residual factors for all reflections included in the refinement | 0.2034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7031530.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 {}' |
7031530.cif |
| 121696 | 2014-08-08 | cif/ Updating files of 7031530, 7031531 Original log message: Adding full bibliography for 7031530--7031531.cif. |
7031530.cif |
| 118924 | 2014-07-03 | cif/ Adding structures of 7031530, 7031531 via cif-deposit CGI script. |
7031530.cif |
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