In Search for Titanocene Complexes with Improved Cytotoxic Activity: Synthesis, X-Ray Structure, and Spectroscopic Study of Bis(𝜂⁵-cyclopentadienyl)difluorotitanium(IV)

Table 1

Crystallographic data and structure refinement for complex 1.

Empirical formula	C40H40Ti4F8
Formula weight (g mol^−1)	864.32
Colour and habit	Yellow prisms
Crystal size (mm)	0.75 × 0.10 × 0.10
Crystal system	Orthorhombic
Space group	C2cm
Unit cell dimensions
a, Å	5.9055(4)
b, Å	10.3021(5)
c, Å	14.2616(9)
α,∘	90
β,∘	90
γ,∘	90
V, Å^3	867.66(9)
Z	1
ρ, Mg m^−3	1.654
T, K	160(2)
Radiation (Å)	Cu Kα (λ = 1.54178)
μ, mm^−1	8.207
F(000)	440
θ range (°)	8.61–59.99
Index ranges, °	–6≤h ≤ 6
	–11≤k ≤11
	–14≤l ≤12
Measured reflections	2894
Unique reflections	613 (𝑅int = 0.0947)
Reflections used [I > 2σ(I)]	535
Parameters refined	60
GoF (on F ^2)	1.100
𝑅1^a [I >2σ(I)]	0.0668
w 𝑅2^b [I >2σ(I)]	0.1469
(Δ𝜌)max/(Δ𝜌)min, e Å^−3	1.183/−0.680

^a𝑅1 = Σ(|𝐹_𝑜|−|𝐹_𝑐|)/Σ(|𝐹_𝑜|). ^b𝑤𝑅2 = {Σ[𝑤[(𝐹²_𝑜−𝐹²₂)²]/Σ[𝑤(𝐹²_𝑜)²]}^1/2.