Relativistic analytical wave functions and scattering factors for neutral atoms beyond Kr and for all chemically important ions up to I⁻

Relativistic wave functions for elements with Z = 37–54 [Su & Coppens (1998). Acta Cryst. A54, 646–652] have been fitted with a linear combination of Slater-type functions as defined by Bunge, Barrientos & Bunge [At. Data Nucl. Data Tables (1993), 53, 113–162], for use in charge-density analysis and other applications. In addition, numerical relativistic wave functions have been calculated for all chemically relevant ions up to Z = 54, and corresponding analytical expressions have been derived. X-ray scattering factors calculated from the numerical wave functions are parameterized [in the sin(θ)λ ranges 0.0–2.0, 2.0–4.0 and 4.0–6.0 Å⁻¹] with six Gaussian functions, using the same method applied previously by Su & Coppens [Acta Cryst. (1997), A53, 749–762].