The structure factor F (hkl) for each reflection was then calculated as the sum of atomic scattering contributions from all atoms in the unit cell, taking into account their positions and associated phase shifts. The atomic scattering factor f (θ), which varies with the scattering angle, was used to model the electron density distribution around each atom accurately. The diffraction intensity for each reflection was obtained using the relation I(hkl) ∝ |F (hkl)| 2 . A Gaussian broadening function was also applied to account for experimental resolution effects.