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Table 1 Measured and calculated values of isotropic NMR chemical shifts (δ, ppm) in the[ Re12CS17(CN)6]ncomplexes (n = 6, 8)

From: Electronic Switch in the Carbon-Centered [Re12CS17(CN)6]nNanocluster

Complexes δ (exp) δ (cal)a
[Re1213CS17(CN)6]6− 435 ± 1 388
[Re12CS17(13CN)6]6− 127 ± 1 151.3
[Re1213CS17(CN)6]8− 20 ± 1 66.8
[Re12CS17(13CN)6]8− 126 ± 1 165.0
  1. aCalculated absolute isotropic chemical shielding σtms = 177.4 ppm, and δ = σtms − σsubstance