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Information card for entry 4336065
Preview
| Coordinates | 4336065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H71 Cl4 F3 Fe2 N7 O10 S4 |
|---|---|
| Calculated formula | C45 H71 Cl4 F3 Fe2 N7 O10 S4 |
| SMILES | [Fe]1234[OH][Fe]567([O]=S(=O)(N2CC[N]1(CCN3S(=[O]5)(=O)c1c(cc(cc1C)C)C)CCN4S(=O)(=O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[N]1(CC[N]6(CC[N]7(CC1)C)C)C.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Unsymmetrical Bimetallic Complexes with MII-(μ-OH)-MIII Cores (MIIMIII= FeIIFeIII, MnIIFeIII, MnIIMnIII): Structural, Magnetic, and Redox Properties |
| Authors of publication | Yohei Sano; Andrew C. Weitz; Joseph W. Ziller; Michael P. Hendrich; A. S. Borovik |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 10229 - 10231 |
| a | 17.2495 ± 0.0006 Å |
| b | 24.1036 ± 0.0009 Å |
| c | 27.5893 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11470.9 ± 0.7 Å3 |
| Cell temperature | 83 ± 2 K |
| Ambient diffraction temperature | 83 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4336065.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4336065.cif |
| 179463 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/60. |
4336065.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 {}' |
4336065.cif |
| 102035 | 2014-02-19 | cif/ Adding structures of 4336065 via cif-deposit CGI script. |
4336065.cif |
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Users of the data should acknowledge the original authors of the
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