Table 1.

Crystal Data for [Fe^III(η²-S^Me2O)(S^Me2N₃(Pr,Pr)](PF₆) (5) and (Et₄N)[Fe^IIIS₂^Me2N^MeN₂^amide(Pr,Pr)] (8)

	5	8
formula	C16H31F6FeN3OPS2	C23H47FeN4O2S2
MW (g/mol)	546.38	531.62
temp (K)	130(2)	130(2)
unit cella	monoclinic	orthorhombic
space group	P21/c	Pna21
a (Å)	12.3550(5)	17.9580(3)
b (Å)	15.3070(8)	8.5610(6)
c (Å)	14.8020(7)	18.1560(7)
α (deg)	90	90
β (deg)	123.147(3)	90
γ (deg)	90	90
V (Å3)	2343.79(19)	2791.3(2)
Z	4	4
σcalc (mg/m3)	1.548	1.265
Rb	0.0721	0.0477
Rw	0.2040	0.1219
GOF	1.001	0.940

^aIn all cases: Mo Kα (λ = 0.71070 Å) radiation.

^bR = ∑||F_o| – |F_c||/∑| F_o|; R_w = [∑w(|F_o| – |F_c|)²/∑wF_o²]^1/2, where w⁻¹ = [σ²_count + (0.05F²)]/4F².