Figure 13.

A CSD Python API script that can be run within Mercury. This example shows a script allowing automated removal of both unbound and bound solvent molecules (matching to a specified solvent library) from a MOF structure. The example shown is of a copper MOF structure (CSD refcode BEXSII; Patra et al., 2003 ▸). In this case the Python script takes the unedited crystal structure as input (top), removes the unbound dimethylformamide solvent (circled) as well as the two singly bound water molecules (circled) and outputs the edited crystal structure for viewing in Mercury (bottom).