Research Article
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) Å3 | Z | 8 | Density (calculated) | 1.748 Mg/m3 | Absorption coefficient | 1.195 mm−1 | F(000) | 2240 | Crystal size | 0.35 × 0.22 × 0.10 mm3 | 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 F2 | Data/restraints/parameters | 5305/1/298 | Goodness-of-fit on F2 | 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.Å3 |
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