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Information card for entry 4318739
Preview
| Coordinates | 4318739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | manganese(III,IV)dioxodimer |
|---|---|
| Chemical name | dimanganesedi(mu-oxo)(bis(picolyl)-N-methyl-imidazol-2-yl)bis(acetonitrile) hexafluorophosphatediperchlorate |
| Formula | C38 H44 Cl2 F6 Mn2 N12 O10 P |
| Calculated formula | C38 H44 Cl2 F6 Mn2 N12 O10 P |
| SMILES | C1c2[n]([Mn]3456([N]1(Cc1[n]3cccc1)Cc1cccc[n]41)O[Mn]1346([N](Cc6[n]1ccn6C)(Cc1cccc[n]31)Cc1[n]4cccc1)O5)ccn2C.[P](F)(F)(F)(F)(F)[F-].N#CC.[O-]Cl(=O)(=O)=O.N#CC.[O-]Cl(=O)(=O)=O |
| Title of publication | Preparation of Highly Efficient Manganese Catalase Mimics |
| Authors of publication | Michael U. Triller; Wen-Yuan Hsieh; Vincent L. Pecoraro; Annette Rompel; Bernt Krebs |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 5544 - 5554 |
| a | 15.373 ± 0.003 Å |
| b | 10.442 ± 0.002 Å |
| c | 16.21 ± 0.003 Å |
| α | 90° |
| β | 114.91 ± 0.03° |
| γ | 90° |
| Cell volume | 2360 ± 1 Å3 |
| Cell temperature | 158 ± 2 K |
| Ambient diffraction temperature | 158 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.1944 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.149 |
| Weighted residual factors for all reflections included in the refinement | 0.1837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.84 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4318739.cif |
| 192782 | 2017-03-02 | cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items. |
4318739.cif |
| 179267 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/87. |
4318739.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 {}' |
4318739.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318739.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318739.cif |
| 15460 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318739 via cif-deposit CGI script. |
4318739.cif |
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