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Information card for entry 1548766
Preview
Coordinates | 1548766.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66 H55 Mn3 N7 O15 Sc |
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Calculated formula | C66 H55 Mn3 N7 O15 Sc |
SMILES | [Mn]12345O[Mn]678(O1)O[Mn]1(O2)(OC(=[O][Sc]([O]=C(O3)C)([O]=C(O6)C)[O]=CN(C)C)C)OC(c2c(cccc2)c2cc(c3ccccc3C(O4)(c3[n]5cccc3)c3ccccn3)cc(c2)c2c(C(O7)(c3[n]8cccc3)c3ccccn3)cccc2)(c2[n]1cccc2)c1ccccn1.O |
Title of publication | Reduction potentials of heterometallic manganese-oxido cubane complexes modulated by redox-inactive metals |
Authors of publication | Emily Y. Tsui; Theodor Agapie |
Journal of publication | Proceedings of the National Academy of Sciences of the United States of America |
Year of publication | 2013 |
Journal volume | 110 |
Pages of publication | 10084 - 10088 |
a | 13.8808 ± 0.0006 Å |
b | 14.6307 ± 0.0006 Å |
c | 14.8415 ± 0.0006 Å |
α | 84.969 ± 0.002° |
β | 82.052 ± 0.002° |
γ | 78.193 ± 0.002° |
Cell volume | 2916.5 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1017 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.071 |
Weighted residual factors for all reflections included in the refinement | 0.0757 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.542 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1548766.html
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Users of the data should acknowledge the original authors of the
structural data.