Research Article
A Novel ZnII Complex Bearing Two Monodentate (4-Methoxyphenyl)[(1E, 2E)-3-phenylprop-2-en-1-ilidene] Schiff Bases: Crystal Structure and DFT Study
Table 1
Summary of crystal, data collection, and refinement of the [ZnCl2(BS-4-OCH3)2] complex.
| | Empirical formula | C32H30Cl2N2O2Zn | | Molecular mass | 610.87 | | Temperature | 293(2) K | | Wavelength | 0.71073 Å | | Crystal system | Monoclinic | | Space group | P21/c | | Unit cell dimensions | a = 16.793(3) Å
α = 90° | b = 8.2170(16) Å
β = 111.07(3)° | c = 22.941(5) Å
γ = 90° | | Volume | 2953.9(12) Å3 | | Z | 4 | | Density (calculated) | 1.374 Mg/m3 | | Absorption coefficient | 1.04 mm−1 | | F(000) | 1264 | | Theta range for data collection | 3.6 to 25.4° | | Reflections collected | 18257 | | Independent reflections | 5412 (R(int) = 0.062) | | Refinement method | Full-matrix least-squares on F2 | | Data/restraints/parameters | 5349/0/352 | | Goodness-of-fit on F2 | 1.04 | | Final R indices (I > 2sigma(I)] | R1 = 0.056, wR2 = 0.119 | | R indices (all data) | R1 = 0.097, wR2 = 0.138 |
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