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


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