SHELXL-93

A Program for the Refinement of Crystal Structures

by George M. Sheldrick

PLEASE take a minute to read my Implementation Notes (especially if you're a first-time user of these pages).

These help pages are available for downloading via anonymous FTP.

TABLE OF CONTENTS

Program and File Organization

The '.ins' Instruction File - General Organization

Examples of SHELXL-93 Structure Refinements

The '.hkl' Reflection Data File

Why Does SHELXL-93 Refine against F²?

CIF Archive Format

Treatment of Hydrogen Atoms

Restraints, Constraints and Group Fitting, and Disorder

Macromolecules and Other Structures with a Poor Data/Parameter Ratio

Absolute Structure

Twinned Crystals and Refinement against Powder Data

The '.ins' Instruction File - Detailed Specification

Reflection Data Input and Massaging

Atom Lists and Least-Squares Constraints

The Connectivity List

Least-Squares Restraints

Least-Squares Organization

Lists and Tables

Fourier, Peak Search and Line Printer Plots

Further Information

SHELXL-93 and CIF Archive Format: A Note for Referees

Please send any questions or comments regarding this hypertext implementation (or requests to obtain your own free copy!) to:

Robert McDonald
Manager, Structure Determination Laboratory
Chemistry Department, University of Alberta
Edmonton, Alberta, CANADA T6G 2G2

Tel.: 001 403 492 2485
FAX: 001 403 492 8231
E-mail: Bob.McDonald@ualberta.ca -or- xray@rocket.chem.ualberta.ca
WWW: http://rocket.chem.ualberta.ca/