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Aspherical scattering factors for SHELXL - model, implementation and application
Jens Lübben1, Claudia M Wandtke1, Christian B Hübschle2
1Institut für Anorganische Chemie der Universität Göttingen, Tammannstrasse 4, Göttingen, D-37077, Germany.
Abstract:
A new aspherical scattering factor formalism has been implemented in the crystallographic least-squares refinement program SHELXL. The formalism relies on Gaussian functions and can optionally complement the independent atom model to take into account the deformation of electron-density distribution due to chemical bonding and lone pairs. Asphericity contributions were derived from the electron density obtained from quantum-chemical density functional theory computations of suitable model compounds that contain particular chemical environments, as defined by the invariom formalism. Thanks to a new algorithm, invariom assignment for refinement in SHELXL is automated. A suitable parameterization for each chemical environment within the new model was achieved by metaheuristics. Figures of merit, precision and accuracy of crystallographic least-squares refinements improve significantly upon using the new model.
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