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Information card for entry 4121382
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| Coordinates | 4121382.cif |
|---|---|
| Structure factors | 4121382.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C77 H77 Cl2 F9 Fe3 N6 O23 S3 Sc |
|---|---|
| Calculated formula | C77 H77 Cl2 F9 Fe3 N6 O23 S3 Sc |
| Title of publication | Heterometallic Triiron-Oxo/Hydroxo Clusters: Effect of Redox-Inactive Metals |
| Authors of publication | David E. Herbert; Davide Lionetti; Jonathan Rittle; Theodor Agapie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 19075 - 19078 |
| a | 14.5972 ± 0.0018 Å |
| b | 25.161 ± 0.003 Å |
| c | 23.47 ± 0.003 Å |
| α | 90° |
| β | 102.693 ± 0.007° |
| γ | 90° |
| Cell volume | 8409.4 ± 1.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 9 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1636 |
| Residual factor for significantly intense reflections | 0.1248 |
| Weighted residual factors for significantly intense reflections | 0.3287 |
| Weighted residual factors for all reflections included in the refinement | 0.3558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121382.cif 4121382.hkl |
| 181930 | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/12. |
4121382.cif 4121382.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4121382.cif 4121382.hkl |
| 179015 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13. |
4121382.cif 4121382.hkl |
| 107589 | 2014-03-20 | cif/ hkl/ Adding structures of 4121382 via cif-deposit CGI script. |
4121382.cif 4121382.hkl |
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Users of the data should acknowledge the original authors of the
structural data.