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17
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31144463372
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note
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The unit cell of 4 contains two crystallographically independent centrosymmetric units (Figure S1 in the Supporting Information). A list of bond distances and angles for both units and a packing diagram in color for 4 is provided as the Supporting Information.
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18
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31144460551
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note
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2] dithiolenes.
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19
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0041733912
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4 octaatomic rings was observed. See: Aragoni, M. C.; Arca, M.; Devillanova, F. A.; Isaia, F.; Lippolis, V.; Mancini, A.; Pala, L.; Slawin, A. M. Z.; Woollins, J. D. Chem. Commun. 2003, 2226.
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Aragoni, M.C.1
Arca, M.2
Devillanova, F.A.3
Isaia, F.4
Lippolis, V.5
Mancini, A.6
Pala, L.7
Slawin, A.M.Z.8
Woollins, J.D.9
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20
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31144466571
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note
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2btiaz with the mPW1PW functional. LanL2DZ basis sets with ECPs were used for the metal centers, while Schafer et al. pVDZ basis sets were used for C, H, N, and S. More details are reported in the Supporting Information.
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21
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31144448161
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note
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-1 for 5, 6, and 7, respectively).
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22
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31144458366
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note
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1Bu transition: 1.429 (0.481), 1.286 (0.397), and 1.420 (0.497) eV for 5-7, respectively.
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