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Information card for entry 7006216
Preview
| Coordinates | 7006216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [QPaPy2)FeOFe(QPaPy2)](ClO4)2.3CH3CN.Et2O |
|---|---|
| Formula | C58 H63 Cl2 Fe2 N13 O12 |
| Calculated formula | C58 H63 Cl2 Fe2 N13 O12 |
| Title of publication | Formation of a triply bridged µ-oxo diiron(iii) core stabilized by two deprotonated carboxamide groups upon photorelease of NO from a {Fe–NO}6 iron nitrosyl |
| Authors of publication | Eroy-Reveles, Aura A.; Hoffman-Luca, C. Gianna; Mascharak, Pradip K. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2007 |
| Journal issue | 45 |
| Pages of publication | 5268 |
| a | 19.6095 ± 0.001 Å |
| b | 16.2853 ± 0.0008 Å |
| c | 19.6444 ± 0.001 Å |
| α | 90° |
| β | 110.332 ± 0.004° |
| γ | 90° |
| Cell volume | 5882.5 ± 0.5 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0854 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7006216.cif |
| 179766 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/62. |
7006216.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7006216.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7006216.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7006216.cif |
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Users of the data should acknowledge the original authors of the
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