Selection
Preview
Average selection
The Average section has its own element/atom selection. Standard deviations describe the scatter of grouped values.
Average bond lengths / distances
Average bond angles
Coordination selection
Ligand atoms are taken from the CIF geometry bond table. Adjust the ligand selection manually if disorder, alternative positions, or unwanted contacts are present.
Ligand atoms from CIF geometry bond table
Calculated geometry parameters
CShM values are calculated for coordination numbers 2–6 and are shown as a comparison between the available ideal shapes for the current coordination number. Descriptors include τ₄, τ₄′, τ₅, and coordination polyhedron volume.
Single distance
The e.s.d. for calculated distances is estimated from coordinate and unit-cell e.s.d.s. Correlations are not considered.
Search distance range
Search results are added directly to the table below. Use the Add checkbox there to include or exclude them.
Added interatomic distances
Checked entries are included in preview, export, and average calculations.
Disorder Helper
Disorder information is extracted from atom-site disorder fields and, if available, from the embedded SHELXL RES file. Moiety and Comment fields can be edited manually.
No CIF loaded.
Disorder table
The Moiety field supports free text and suggestions from the moiety library. Comments are pre-filled where possible and can be edited.
SVG output
Drag the SVG to rotate the view. Double-click to reset the view. Shift-click an atom toggles its label. Ctrl-click or Cmd-click an atom, bond, or hydrogen bond hides/removes it. Shift+Ctrl-click or Shift+Cmd-click an atom shows attached coordinate H atoms.