SHELXL-93

A Program for the Refinement of Crystal Structures

by George M. Sheldrick

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

TABLE OF CONTENTS

Program and File Organization

The '.ins' Instruction File - General Organization

• First Example (ags4)
  
• Second Example (sigi)
  

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

• TITL
  
• CELL
  
• ZERR
  
• LATT
  
• SYMM
  
• SFAC
  
• DISP
  
• UNIT
  
• LAUE
  
• REM
  
• MORE
  
• TIME
  
• END
  

• HKLF
  
• OMIT
  
• SHEL
  
• BASF
  
• TWIN
  
• EXTI
  
• SWAT
  
• MERG
  

• SPEC
  
• RESI
  
• MOVE
  
• ANIS
  
• AFIX
  
• HFIX
  
• FRAG
  
• FEND
  
• EXYZ
  
• EADP
  
• EQIV
  
• OMIT
  

• CONN
  
• PART
  
• BIND
  
• FREE
  

• DFIX
  
• BUMP
  
• SAME
  
• SADI
  
• CHIV
  
• FLAT
  
• DELU
  
• SIMU
  
• DEFS
  
• ISOR
  
• SUMP
  

• L.S.
  
• CGLS
  
• SLIM
  
• BLOC
  
• DAMP
  
• WGHT
  
• FVAR
  

• BOND
  
• CONF
  
• MPLA
  
• RTAB
  
• LIST
  
• ACTA
  
• SIZE
  
• TEMP
  
• WPDB
  

• FMAP
  
• GRID
  
• PLAN
  
• MOLE
  

• A - Absorption Corrections with SHELXA-93
  
• B - PDB to '.ins' Format Conversion with PDBINS
  
• C - Tables Production from '.cif' and '.fcf' Files using CIFTAB
  
• D - Example of an Acta Cryst. Paper in '.cif' Format
  
• E - Distribution and Installation of SHELXL-93
  
• F - Application Form
  

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