Table 2.

Details for the crystal structure determinations of compounds 1a, 2, and 5a.

	1a	2	5a
Formula	C22H22FeNO2P	C22H23BrFeNO2P	C33H35BrFeN2O3P2
fw	419.23	500.14	705.33
Cryst.size, mm	0.45 × 0.26 x 0.14	0.59 × 0.20 × 0.18	0.25 × 0.20 × 0.18
Color, shape	Red plate	Yellow prism	Red prism
Crystal system	Monoclinic	Monoclinic	Monoclinic
Space group	P21/n (no. 14)	P21/c (no. 14)	P21/c (no. 14)
a, Å	10.0648(3)	13.2697(2)	10.1667(4)
b, Å	14.5893(5)	17.5534(2)	17.7127(7)
c, Å	13.4024(4)	9.2565(2)	18.9313(8)
α, deg	90	90	90
β, deg	92.871(2)	92.768(2)	105.453(2)
γ, deg	90	90	90
V, Å3	1965.52(11)	2153.59(6)	3285.9(2)
T, K	100(2)	100(2)	100(2)
Z	4	4	4
ρcalc, g cm-3	1.417	1.543	1.426
μ, mm−1 (MoKα)	0.865	2.647	1.807
F(000)	872	1016	1448
Absorption corrections	Multi-scan, 0.89–0.76	Multi-scan, 0.65–0.43	Multi-scan, 0.74–0.58
θ range, deg	2.06–30.11	1.93-30.00	2.08-27.50
No. of rflns measd	65996	39753	50035
Rint	0.034	0.023	0.076
No. of rflns unique	5771	6253	7526
No. of rflns I > 2σ(I)	4787	5578	5356
No. of params/restraints	246/0	258/0	387/136
R1 (I > 2σ(I)) a	0.0253	0.0269	0.0406
R1 (all data)	0.0366	0.0320	0.0742
wR2 (I > 2σ(I))	0.0593	0.0682	0.0891
wR2 (all data)	0.0642	0.0713	0.1081
Diff.Four.peaks min/max, eÅ−3	−0.32/0.40	−0.45/0.82	−0.60/0.77

^aR1 = Σ||F_o|–|F_c||/Σ|F_o|, wR2 = {Σ[w(F_o² – F_c²)²]/Σ[w(F_o²)²]}^½, GooF = {Σ[w(F_o² – F_c²)²]/(n–p)}^½