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Information card for entry 7112100
Preview
| Coordinates | 7112100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H108 Cl Mn6 N6 Na O24 |
|---|---|
| Calculated formula | C84 H108 Cl1.0002 Mn6 N6 Na O24 |
| SMILES | CC(c1cc(cc2c1O[Mn]1345[N]6(C2)CC[O]1[Mn]1278[O]9%10[Na]%11%12%13%14[O]3(CC6)[Mn]36%15%16[O]%17CC[N]%18%19Cc%20cc(cc(C(C)=O)c%20O[Mn]%20%17%19([O]%11(CC%18)[Mn]%11%17%18%19[O]%21CC[N]%22(Cc%23cc(cc(C(C)=O)c%23O[Mn]%10%21%22([O]%12%19CC[N]%11(Cc%10cc(cc(C(C)=O)c%10O%17)C)CC[O]%20%18)[O]7CC[N]1(Cc1cc(cc(C(C)=O)c1O2)C)CC[O]48%13)C)CC9)[O]%14%16CC[N]3(Cc1cc(cc(C(C)=O)c1O6)C)CC[O]5%15)C)C)=O.[Cl-] |
| Title of publication | 'Converting' an hexametallic MnIII wheel to a dodecametallic MnIII wheel via ligand oximation |
| Authors of publication | Brechin, Euan K.; Sanz, Sergio; Frost, Jamie M.; Lusby, Paul J.; Piligkos, Stergios; Pitak, Mateusz B.; Coles, Simon J. |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 3310 |
| a | 36.229 ± 0.015 Å |
| b | 36.229 ± 0.015 Å |
| c | 36.229 ± 0.015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 47552 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 230 |
| Hermann-Mauguin space group symbol | I a -3 d |
| Hall space group symbol | -I 4bd 2c 3 |
| Residual factor for all reflections | 0.1499 |
| Residual factor for significantly intense reflections | 0.1311 |
| Weighted residual factors for significantly intense reflections | 0.3372 |
| Weighted residual factors for all reflections included in the refinement | 0.3523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.226 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180235 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21. |
7112100.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7112100.cif |
| 105513 | 2014-03-12 | cif/ Adding structures of 7112100, 7112101 via cif-deposit CGI script. |
7112100.cif |
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Users of the data should acknowledge the original authors of the
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