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Figure 2
Detailed representation of the sequence of a ReCrystal refinement. Initial parameters must be defined once; (1) generation of a periodic wavefunction (2) generation of static structure factors and tMMPs; (3) refinement of x, y, z and ADPs with fixed theoretical MMPs; (4) convergence test: negative, then a new periodic wavefunction is calculated using the refined x, y, z values; positive: end of ReCrystal refinement; Ncyc: cycle number; Nmax: maximum of Ncyc defined by user.

IUCrJ
Volume 12| Part 3| May 2025|
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525002040