. Author manuscript; available in PMC: 2022 Dec 22.

Published in final edited form as: J Am Chem Soc. 2021 Dec 13;143(50):21416–21424. doi: 10.1021/jacs.1c11109

Table 1.

Parameters Used for the Fitting of the Diiron Clusters of BesC in the Mössbauer Spectra Shown in Figure 3^a

	Site	δ (mm/s)	ΔE_Q (mm/s)	Γ^b (mm/s)	Spectral area (%)
Diferrous	1	1.25(1)	2.97(3)	−0.45	60(2)
	2	1.24(1)	2.15(3)	−0.50	40(2)
Diferrous (4-Cl-Lys)	1	1.26(1)	2.26(3)	−0.45	35(2)
	2	1.26(1)	2.83(3)	−0.42	28(2)
	3	1.28(1)	3.34(3)	−0.34	37(2)
BesC-P (4-Cl-Lys) Species I	1	0.56(1)	1.15(3)	0.36	33(2)
Species II	1	0.46(1)	0.68(3)	0.45	18(2)
Decayed BesC-P	1	0.50(1)	0.82(3)	0.5	45(2)

The numbers in the parentheses represent the uncertainties of the simulation parameters.

The negative line width represents a Voigt line shape function with a convolution of 50% Gaussian and 50% Lorentzian.