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Figure 1
Residual density of AYA.EtOH with all reflections included after (a) normal XD refinement (Checínska et al., 2006BB4), (b) refinement where InvariomTool generated XD input files (more constraints and symmetry) and (c) after invariom refinement, where fixed database parameters serve as scattering factors and only coordinates and thermal parameters are adjusted to the X-ray data. Contour lines (negative ones dotted) are at 0.1 e Å−1.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 40| Part 3| May 2007| Pages 623-627
doi:10.1107/S0021889807016524
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