Table 3.

Data collection and structure refinement of 1.

Index ranges	−19 ≤ h ≤ 19, −9 ≤ k ≤ 8, −24 ≤ l ≤ 24	Theta range for data collection (°)	4.69 to 60.5
Reflections number	62937	Data/restraints/parameters	2243/0/113
Refinement method	Least squares	Final R indices	all data	R1 = 0.0473, wR2 = 0.1264
Function minimized	Σ w(Fo2 − Fc2)2		I > 2σ(I)	R1 = 0.0407, wR2 = 0.1202
Goodness-of-fit on F2	1.085	Weighting scheme	w = 1/(σ2(Fo2) + (0.0657P)2 + 0.6517P)
Largest diff. peak and hole (e Å−3)	0.39/−0.21		where P = (Fo2 + 2Fc2)/3