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Information card for entry 7008230
Preview
Coordinates | 7008230.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12.5 H47 Mo7 N8.5 Na2 O33 |
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Calculated formula | C12.5 H24 Mo7 N8.5 Na2 O33 |
SMILES | N12CN3CN(CN(C3)C1)C2.O.[Na+].O.[Na+].O.O.O=[Mo]123([O]45[Mo]6(O[Mo]4(=O)(=O)O1)([O]1[Mo]45([O]57[Mo](=O)(=O)(O[Mo]15(=O)(=O)O6)O[Mo]7(=O)(=O)(O3)[O]24)(=O)=O)(=O)=O)=O.O.O.NC[N+]12CN3CN(CN(C3)C1)C2.O.O.O |
Title of publication | Reactions of a {Mo16}-type polyoxometalate cluster with electrophiles: a synthetic, theoretical and magnetic investigation. |
Authors of publication | Long, De-Liang; Kögerler, Paul; Farrugia, Louis J.; Cronin, Leroy |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2005 |
Journal issue | 8 |
Pages of publication | 1372 - 1380 |
a | 14.5968 ± 0.0002 Å |
b | 18.6325 ± 0.0003 Å |
c | 15.3796 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4182.86 ± 0.1 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.0548 |
Residual factor for significantly intense reflections | 0.0373 |
Weighted residual factors for significantly intense reflections | 0.0973 |
Weighted residual factors for all reflections included in the refinement | 0.1039 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/7008230.html
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Users of the data should acknowledge the original authors of the
structural data.