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85083138410
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note
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Since the mean planes of each DT-TTF units are not parallel (the angle between the mean plane of DT1 and DT2 is 2.17°, between DT2 and DT3 is 1.13°, and between DT3 and DT4 is 3.63°), the interplanar distance value over the molecules location is approximate.
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25
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85083141855
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note
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Another way of defining the position of the anion units is the angle between the mean plane of the anion and the c-axis, which is 19.3° for CuSeComplex1 [20.9° for CuSComplex1] and 25.8° for CuSeComplex2 [25.3° for CuSComplex2].
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85083150392
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note
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(b) Since overlap is explicitly included in extended Hückel calculations, these interaction energies (β) should not be confused with the conventional transfer integrals (t). Although the two quantities are obviously related and have the same physical meaning, the absolute values of β are somewhat larger than those of t.
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30
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85083128637
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note
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Selected bond distances within the Au and Cu complexes of compounds 1, 3 and 4, supporting their monoanionic character, can be found in the ESI†.
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