. Author manuscript; available in PMC: 2015 Feb 24.

Published in final edited form as: Angew Chem Int Ed Engl. 2014 Jan 31;53(9):2417–2421. doi: 10.1002/anie.201308431

Table 2.

Experimental (bold), and calculated (parentheses) Mössbauer parameters of ⁵⁷Fe-ZnPPFe_BMb1 in the absence and presence of NO. Experimental conditions: T=4.2K, field=0.01T, 1T, 5T, 9T.

Sample	δ_Fe (mm/s)	ΔE_Q (mm/s)	S	Fe Spin Population	NO Spin population
⁵⁷Fe-ZnPPFe_BMb1	1.13 (1.13)^a	2.85 (3.15)^a	2	3.75^b	N/A
⁵⁷Fe-ZnPPFe_BMb1-NO	0.69 (0.70)^a	−1.70 (−2.01)^a	3/2	3.66^b	−0.90^b

Mössbauer parameters were calculated from active site model, and

spin populations were calculated from QM/MM calculations.