STOE X-STEP:
X-Ray Structure Evaluation Package

A powerful tool for structure solution and refinement

• Running under Microsoft Windows? 3.1 (or higher)
• Automatic transfer of STADI4 and IPDS data collection results
• Input file formats: SHELX, CIF, PDB (other formats on request)

Graphical user interface

• Extremely user friendly with on-line help
• Designed to minimize possible user mistakes
• Graceful error handling without loss of data
• Individual configuration for each user
• Symmentry operations derived from space group symbol
• Scattering factors and anomalous dispersion data taken from a file
• Easy modifications of the atom list

Interactive graphics

• Coloured wire frame model, ball-stick model, thermal ellipsoids two colour stereo
• Continuous rotation in all display modes including atom labels
• Configurable colours, perspective distortion, rotation speed, bond radii, etc.
• Selecting, renaming, sorting, marking and deletion of atoms with a mouse click
• Packing diagram with or without unit cells
• Generation of symmetry related parts of structure
• Automatic or manual positioning of hydrogen atoms
• Visualisation of calculation results by colour coded temperature factors, peak heights or positional errors
• Addition and removal of fourier peaks with a mouse click
• Co-ordination polyhedra of selected atoms
• Simulation of precession photographs

Structure solution and refinement

• Supported programs: SHELXS-86, SHELX-76 and SHELXL-93(*)
• Default values can be configured
• Automatic creation of the input file which can be modified within the program
• Manual interaction is possible at any state of the solution or refinement
• Automatic transfer and display of results
• Other programs on request
  (*) These programs must be obtained from Prof. G. Sheldrick, University of Göttingen

Output

• SHELX or CIF format
• VRML (Virtual Reality Modelling Language) file format.
  You need the Netscape Live3D plug-in or the VRML add-in of the Microsoft Internet Explorer
  to explore the Zeolite (25kB)
• WYSIWYG output for different laser and colour printers
• Windows bitmap and metafile format for use with other programs
• Tables ready for publication

Network support

• Windows? for Workgroups, Windows? 95
• Novell ®
• TCP-IP

Interfaces to other programs

• SCHAKAL
• PLUTON
• POLYRAY
• STOE X-GRAPH
• other interfaces on request

Created: 09.05.1996 - Updated: 10.07.98