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. Author manuscript; available in PMC: 2014 Aug 15.
Published in final edited form as: J Am Chem Soc. 2013 Jul 30;135(32):10.1021/ja404580r. doi: 10.1021/ja404580r

Table 2.

Key Distances (Å) and Angles (°) of [H3(BArF3)2]− and the Active Site of D. vulgaris Miyazaki F in the Reduced State(s).22

[(CO)(CNBArF3)2Fe(pdt)(H)
Ni(dppe)]− 		D. vulgaris Miyazaki F
Ni-C/R (PDB: 1H2R)		 D. vulgaris Miyazaki F
Ni-C/R (PDB: 1WUL)
Fe-Ni 2.5497(5) 2.59 2.57
Fe-H 1.51(3) N/A N/A
Ni-H 1.71(3) N/A N/A
Fe-Capical 1.889(3) (CNBArF3−) 1.84 (CO) 1.80 (CO)
Fe-Cbasal 1.758(3) (CO), 1.866(2)
(CNBArF3−)		 1.86 (CO), 2.21 (SO) 1.99 (CN−), 2.03 (CO)
Fe-S 2.3246(6), 2.2977(8) 2.29, 2.36 2.26, 2.32
Ni-S 2.1952(8), 2.3046(8) 2.43, 2.33 2.23, 2.52
Ni-term-L 2.1382(8), 2.1591(8)
(L = PR3)		 2.32, 2.24
(L =SR−)		 2.13, 2.21
(L = SR−)
Cbasal-Fe-Cbasal 94.0(1) 89 93
Cbasal-Fe-Capical 90.6(1), 96.0(1) 90, 98 90, 95