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Information card for entry 1559962
Preview
| Coordinates | 1559962.cif |
|---|---|
| Structure factors | 1559962.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-benzoato-di-μ-ethanolato-tetrakis[μ~3~-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-1-ium-3-olato]tetrakis[μ~3~-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-3-olato]di-μ~3~-oxido-heptamanganese(II,III) ethanol octasolvate |
|---|---|
| Formula | C98 H135 Mn7 N8 O40 |
| Calculated formula | C84 H102 Mn7 N8 O33 |
| Title of publication | Di-μ-benzoato-di-μ-ethanolato-tetrakis[μ3-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-1-ium-3-olato]tetrakis[μ3-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-3-olato]di-μ3-oxido-heptamanganese(II,III) ethanol octasolvate |
| Authors of publication | Saha, Arpita; Padgett, Clifford W.; LeMagueres, Pierre; Moncur, Kiana; Onajobi, Glory |
| Journal of publication | IUCrData |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | x201643 |
| a | 12.9774 ± 0.0005 Å |
| b | 14.6762 ± 0.0007 Å |
| c | 16.775 ± 0.0006 Å |
| α | 66.578 ± 0.004° |
| β | 77.956 ± 0.003° |
| γ | 81.343 ± 0.004° |
| Cell volume | 2859 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0619 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1338 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300370 (current) | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1559962.cif 1559962.hkl |
| 260563 | 2021-01-06 | cif/ hkl/ Adding structures of 1559962 via cif-deposit CGI script. |
1559962.cif 1559962.hkl |
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