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.

HKLF
OMIT
SHEL
BASF
TWIN
EXTI
SWAT
MERG

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