Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

Table 1

Crystal data and structure refinement for NiL₂.

CCDC	2023702
Empirical formula	C18H16F6N6S2Ni
Formula weight	553.20
Temperature	296(2) K
Wavelength	0.71073 Å
Crystal system	Iba2
Space group	Orthorhombic
Unit cell dimensions	a = 16.889(3) Å α = 90°
	b = 15.777(3) Å β = 90°
	c = 15.777 Å γ = 90°
Volume	4203.7(10) Å^3
Z	8
Density (calculated)	1.748 Mg/m^3
Absorption coefficient	1.195 mm^−1
F(000)	2240
Crystal size	0.35 × 0.22 × 0.10 mm^3
Theta range for data collection	2.41 to 30.15°
Index ranges	h = −23⟶23
	k = −22⟶18
	l = −21⟶21
Reflections collected	18101
Independent reflections	5305 [Rint = 0.0691]
Completeness to theta = 30.15°	87.0%
Refinement method	Full-matrix least-squares on F^2
Data/restraints/parameters	5305/1/298
Goodness-of-fit on F^2	0.749
Final R indices [I >2sigma(I)]	R1 = 0.0432, wR2 = 0.0652
R indices (all data)	R1 = 0.0934, wR2 = 0.0755
Absolute structure parameter	−0.006(13)
Largest diff. peak and hole	0.394 and −0.231 e.Å^3