Crystals Primer

Chapter 4: Basic Data Input

4.1: Start up

CRYSTALS has powerful reflection processing features, described in the Reference Manual. A simplified input is available if the user knows the unit cell, space group, molecular formula and has a file (e.g. REFLECTIONS.DAT) containing reflections in the form h, k, l, Fsq, Sigma(Fsq), one per line.
 

      !\QUICKSTART
      !CELL         4.05 11.74 24.80
      !SPACEGROUP   P b c n
      !CONTENT      C 13 H 8 O I 2
      !DATA         1.5418       I
      !FILE         CRDIR:REFLECTIONS.DAT
      !FORMAT       (3F4, 2X, 2F8.2)
      !END
      !\LIST 28
      !MINIMA       RATIO=2.5
      !END