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. 2024 Feb 22;146(9):5781–5785. doi: 10.1021/jacs.3c12725

Table 1. CF Parameters for 1 and 2 Determined by Fitting Magnetometry Data Reported in Reference (29); The Optical CF Parameters in the First Column Are Taken from Reference (42)a.

  1 (opt.) 1 (mag.) 2b
B02 –2485 –3129(19) –810(60)
B04 1323 1980(20) 1230(40)
B06 555 484(11) 484c
B66 –1956 –1760(60) –1760c
k 0.98c 0.98c
a

All CF values are in units of cm–1. λ was fixed at 380 cm–1, which is 90% of the optimized free ion value.43

b

Fit includes an empirical TIP component of 7.4 × 10–4 emu mol–1. The exchange coupling, j, was set to 10,000 cm–1.

c

Fixed during the fit.