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).

The original unaltered help documentation (shelxl.hlp (292K)) is also available.

These help pages are available for installation on your system - see the downloading instructions page.



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, X-ray Crystallography Laboratory
Chemistry Department, University of Alberta
Edmonton, Alberta, CANADA T6G 2G2

Tel.: +1 780 492 2485
FAX: +1 780 492 8231
E-mail: -or-