SIR92 Export

Preparation of data for EXPORT routine

In the following directives string is used to supply the output file name. If string is omitted the default file name will be used.

CRYSTALS string

A file containing peak coordinates is created in CRYSTALS format.

COMPLETE

To produce a complete QUICKSTART file for CRYSTALS.

SHELX string

A file containing peak coordinates is created in SHELXL-93 format.

MOLDRAW string

A file containing peak coordinates is created in MOLDRAW format.

SCHAKAL string

A file containing peak coordinates is created in SCHAKAL format.

MOLPLOT string

A file containing peak coordinates is created in MOLPLOT format.

XYZ string

A file containing peak coordinates is created in XYZ format (Cartesian coordinates).