Reflection Data Input and Massaging
REFLECTION DATA INPUT AND MASSAGING
Before running SHELXL-93, a
reflection data file 'name.hkl' must have been
prepared. The HKLF command tells the program
which format has been chosen for this file, and allows the indices to
be transformed using the 3x3 matrix r11...r33, so that the new h is
r11*h + r12*k + r13*l etc. The program will not accept matrices with
negative or zero determinants. It is essential that the cell,
symmetry and atom coordinates in the '.ins' file correspond to the
indices AFTER transformation using this matrix.
To The '.ins' Instruction File - Detailed
Specification
To Atom Lists and Least-Squares
Constraints
To The Connectivity List
To Least-Squares Restraints
To Least-Squares Organization
To Lists and Tables
To Fourier, Peak Search and Line Printer
Plots
Ahead to Further Information
Back to Twinned Crystals and Refinement Against
Powder Data
Back to Table of Contents