- The leftmost button (0 cycles) gives a structure factor and difference map calculation
only, suitable for structure completion from a preliminary model.
- Setting the toggle 'EDIT-SHXins' gives access to the input file to SHELX prior to
launching the actual calculations, allowing for setting any special desired non-standard
features using a text editor.
Calculations start automatically after termination of the editor.
1.4.17.12 - SHELXL-ANISO
Clicking in one of the six boxes will invoke an anisotropic displacement parameter
refinement with 0 to 5 cycles. Isotropic displacement parameters for non-H atoms are made
anisotropic.
1.4.17.13 - TwinRotMat
Detection of missed twinning. See
Chapter 6 for details.
1.4.17.14 - HDIF & HFIX
HDIF: Hydrogen atom position pick-up from a difference map followed by population
refinement.
HFIX: Introduction of hydrogen atoms via the SHELXL/HFIX mechanism.
1.4.17.15 - SHELXL-HATS
Refinement including H-atoms (either riding or free)
1.4.17.16 - SHELXL-WEIGHT
Refinement with weights including weight optimization. Additional refinement cycles are
suggested until convergence is reached.
1.4.17.17 - PLUTON & RENAME
Display and atom rename functions.
See for details
1.4.17.18 - PLATON & ADP
PLATON: Facilities:This Option brings up PLATON for additional Tools using the current
CIF-data is input (or .res when
.cif is not available).
ADP: Clicking in the rightmost box (ADP) brings up the build-in ORTEP function in
PLATON.
1.4.17.19 - INVERT & HFREE
INVERT: Inversion
of the Absolute Structure:
Non-centrosymmetric structures may require inversion of the structure in