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Information card for entry 2021953
Preview
| Coordinates | 2021953.cif |
|---|---|
| Structure factors | 2021953.hkl |
| Original IUCr paper | HTML |
| Common name | [Mn(PaPy3)(NO)](ClO4).2(CH3CN) |
|---|---|
| Chemical name | (<i>N</i>-{2-[Bis(pyridin-2-ylmethyl)amino]ethyl}pyridine-2-carboxamidato)(nitric oxide)manganese perchlorate acetonitrile disolvate |
| Formula | C24 H26 Cl Mn N8 O6 |
| Calculated formula | C24 H26 Cl Mn N8 O6 |
| SMILES | [Mn]1234(N=O)[n]5ccccc5C(=O)N1CC[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1.N#CC.N#CC.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Bond length of perchlorate at different temperatures: X-ray and neutron comparison |
| Authors of publication | Olmstead, Marilyn M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| a | 8.3188 ± 0.0004 Å |
| b | 14.1117 ± 0.0006 Å |
| c | 11.6994 ± 0.0005 Å |
| α | 90° |
| β | 98.3222 ± 0.0007° |
| γ | 90° |
| Cell volume | 1358.96 ± 0.1 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246946 (current) | 2020-01-17 | cif/ hkl/ Adding structures of 2021951, 2021952, 2021953 via cif-deposit CGI script. |
2021953.cif 2021953.hkl |
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Users of the data should acknowledge the original authors of the
structural data.