DIRDIF - REFLECTION FILE
MERBIN and the reflection data file BINFO
The DIRDIF program MERBIN reads the reflection data and writes a binary
reflection data file BINFO.
When during the crystal structure analysis you wish to alter the cell
contents or the spacegroup, it is necessary in most cases to destroy the
BINFO file. In the next DIRDIF run the program MERBIN will make a new
BINFO file provided you have the correct CRYSDA file available. In WinGX, the
reflection data is automatically read from the SHELX file name.HKL
Note about the SHELXL indices transformation:
With more numbers on the HKLF card, i.e.
HKLF N, S, R11, R12, R13, R21, R22, R23, R31, R31, R33,..
Sheldrick has defined the following transformation:
h' = h * R11 + k * R12 + l * R13
k' = h * R21 + k * R22 + l * R23
l' = h * R31 + k * R32 + l * R33
This feature is available, but should be used with care !