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Information card for entry 2022964
Preview
| Coordinates | 2022964.cif |
|---|---|
| Structure factors | 2022964.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diammonium {μ-1,3,4,7,8,10,12,13,16,17,19,22-dodecaazatetracyclo[8.8.4.1^3,17^.1^8,12^]tetracosane-5,6,14,15,20,21-hexaonato}ferrate(IV) acetic acid trisolvate |
|---|---|
| Formula | C18 H32 Fe N14 O12 |
| Calculated formula | C18 H32 Fe N14 O12 |
| Title of publication | Crystal structure of a water oxidation catalyst solvate with composition (NH<sub>4</sub>)<sub>2</sub>[Fe<sup>IV</sup>(<i>L</i>-6H)]·3CH<sub>3</sub>COOH (<i>L</i> = clathrochelate ligand). |
| Authors of publication | Plutenko, Maksym O.; Shylin, Sergii I.; Shova, Sergiu; Blinder, Aleksander V.; Fritsky, Igor O. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 1 |
| Pages of publication | 25 - 28 |
| a | 15.5352 ± 0.0002 Å |
| b | 11.5178 ± 0.0001 Å |
| c | 16.0472 ± 0.0002 Å |
| α | 90° |
| β | 107.616 ± 0.002° |
| γ | 90° |
| Cell volume | 2736.7 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0246 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0639 |
| Weighted residual factors for all reflections included in the refinement | 0.0643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289684 (current) | 2024-02-05 | cif/ Updating files of 2022964 Original log message: Adding full bibliography for 2022964.cif. |
2022964.cif 2022964.hkl |
| 288433 | 2023-12-20 | cif/ hkl/ Adding structures of 2022964 via cif-deposit CGI script. |
2022964.cif 2022964.hkl |
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