TABLE 1.

Crystal data and structural refinement for [K(crypt-222)][Fe^II(TpivPP)Cl]·C₆H₅Cl.

Empirical formula	C88H101Cl2FeKN10O10
Formula weight (M)	1,624.64
Crystal system	Monoclinic
Space group	P2 1 /n
Lattice constants
a (Å)	17.8180 (6)
b (Å)	21.3889 (7)
c (Å)	22.5728 (9)
α (°)	90.0
β (°)	100.710 (3)
γ (°)	90.0
Volume, V (Å3)	8,452.81 (5)
Z	4
D calc (g/cm3)	1.277
Absorption coefficient, μ (mm-1)	0.355
F (000)	3432
Crystal size (mm3)	0.48 × 0.42 × 0.23
T (K)	150 (2)
θ range for data collection	2.64–25.99
Limiting indices	−20 ≤ h ≤ 21, −26 ≤ k ≤ 26, −27 ≤ l ≤ 27
Unique reflections (R σ )	9,361 (0.080)
Data/restraints/parameters	16,602/19/1,021
Goodness-of-fit on F 2	1.043
Final R indices [I > 2σ(I)]	R 1 a = 0.0553, wR 2 b = 0.1374
R indices (all data)	R 1 = 0.1165, wR 2 = 0.1585
Largest difference in peak and hole (e Å-3)	1.025 and −0.819
CCDC	2367774

^a R ₁ = ∑||F _o| − |F _c||/∑|F _o|.

^b ${wR}_2={\left[\sum w{\left(F_o^2-F_c^2\right)}^2/\sum w{\left(F_o^2\right)}^2\right]}^{1/2}$ , and $w=1/\left[{\sigma }^2\left(F_o^2\right)+{\left(0.0797P\right)}^2+0.00P\right]$ , where $P=\left(F_o^2+{2F}_c^2\right)/3$ .