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Information card for entry 7112101
Preview
| Coordinates | 7112101.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H148 Mn12 N8 O40 |
|---|---|
| Calculated formula | C80 H148 Mn12 N8 O40 |
| SMILES | CC1c2cc(C)cc3c2O[Mn]2456[N]=1O[Mn]1([O]2C)([O]4C)([OH]C)[O]2CC[N]47Cc8cc(C)cc9C(C)=[N]%10O[Mn]%11%12([OH]C)([O](C)[Mn]%13%10(Oc89)([O]%11C)[O](C)[Mn]27(OCC4)([O]%13C)[O]1C)[O]1CC[N]24Cc7cc(C)cc8C(C)=[N]9O[Mn]%10%11([OH]C)([O](C)[Mn]%139(Oc78)([O]%10C)[O](C)[Mn]12(OCC4)([O]%13C)[O]%12C)[O]1[Mn]247([O]%11C)[N](CC1)(CCO2)Cc1cc(C)cc2C(C)=[N]8O[Mn]9%10([O]%11CC[N]%12(C3)CCO[Mn]%11%12([O]5C)([O]6C)[O]9C)([OH]C)[O](C)[Mn]8(Oc12)([O]%10C)([O]4C)[O]7C |
| 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 | 18.454 ± 0.006 Å |
| b | 37.41 ± 0.011 Å |
| c | 20.409 ± 0.007 Å |
| α | 90° |
| β | 114.966 ± 0.004° |
| γ | 90° |
| Cell volume | 12773 ± 7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1285 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1637 |
| Weighted residual factors for all reflections included in the refinement | 0.1988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| 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. |
7112101.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7112101.cif |
| 105513 | 2014-03-12 | cif/ Adding structures of 7112100, 7112101 via cif-deposit CGI script. |
7112101.cif |
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