X-GEN Manual, Section 5 XSHEL (Sheldrick-input format) File Formats

XSHEL is an ascii file containing merged intensity information, written in a format that should be readable into George Sheldrick's programs XPREP and SHELXn (where n is any upper-case letter, practically). X-GEN's scalem and makemu functionalities write this format, along with several other formats. One can also generate data in this format directly from a UREFLS file using the specialized X-GEN application "utos"; in this case, the raw (non-scaled, non-merged) reflections will be output.

The XSHEL file has no header: it simply contains a list of reflections in the form

 h k l I sigma batchno
in format " %3d %3d %3d %8.2f %8.2f %3d". batchno is ordinarily 1, unless the user of makemu, scalem, or utos specifies otherwise.

A typical beginning of one of these files looks like

   0   2   5   260.56     7.39   1
   0  -2  -5   240.10     8.04   1
   0   2   6   561.55    14.14   1
   0  -2  -6   564.00    14.21   1

Usage: $WORK/<idname>.hkl
Written from: scalem, makemu, and utos.
Read in: XPREP, SHELXD, etc.

Report bugs to Andy Howard at howard@iit.edu or 312-567-5881.