Table 1.

Curve fitting results for [Cd] CadA NTKII EXAFS

Sample filename (k range) Δk3χ	Fit	Shell	Ras (Å)	${\sigma }_{\text{as}}^2({Å}^2)$	ΔE0 (eV)	f′a	BVSb
CdNTK DNK0 (2–13 Å−1) Δk3χ=8.70	1	Cd–S3	2.49	0.0054	−11.97	0.129	1.81
	2	Cd–S4	2.49	0.0071	−10.51	0.112	2.42
	3	Cd–S3	2.51	0.0054	−7.82	0.111	2.10
		Cd–O1	2.26	0.0023
	4	Cd–S2	2.54	0.0035	−4.74	0.111	1.76
		Cd–O2	2.29	0.0028
CdNTK + TCEP DNKP (2–13 Å−1) Δk3χ=8.02	5	Cd–S3	2.50	0.0048	−8.00	0.093	1.77
	6	Cd–S4	2.50	0.0065	−8.34	0.085	2.36
	7	Cd–S3	2.51	0.0048	−7.36	0.085	2.12
		Cd–O1	2.24	0.0062
	8	Cd–S2	2.53	0.0032	−3.50	0.087	1.79
		Cd–O2	2.29	0.0045
	9	Cd–S3	2.51	0.0046	−7.07	0.077	2.12
		Cd–O1	2.24	0.0064
		Cd–Cd	3.66	0.0059

Shell is the chemical unit defined for the multiple scattering calculation. Subscripts denote the number of scatterers per metal-ion. R_as is the metal-scatterer distance. ${\sigma }_{\text{as}}^2$ is a mean-square deviation in R_as. ΔE₀ is the shift in E₀ for the theoretical scattering functions.

^a

f′ is a normalized error (chi-squared):

$$f^{\prime }=\frac{{\left\{{\sum }_i[k^3({\chi }_i^{\text{obs}}-{\chi }_i^{\text{calc}})]/N\right\}}^{1/2}}{[{(k^3{\chi }^{\text{obs}})}_{max}-{(k^3{\chi }^{\text{obs}})}_{min}]}$$

^bBVS = Σexp[r_o −R_as], B=0.37, r₀(Cd(II)–S)=2.304, r₀(Cd(II)–O)=1.904.⁵⁷