WK.02 Structure Refinement and Disorder Modeling with OLEX2

OLEX2 is an actively developed graphics program for structural solution and refinement. The workshop aims to introduce a number of advanced structure refinement features available in OLEX2 to a wide audience. The workshop will introduce a typical OLEX2 workflow followed by several in-depth examples of how non-routine structures may be refined. Particular attention will be paid to refinement of disordered structures and what advantages OLEX2 offers in handling them. The participants will be immediately given an opportunity to test these procedures and apply their new skills on provided problem structures. Three OLEX2 experts will be present. The participants will be shown how OLEX2 takes advantage of underutilized but extremely useful features of SHELX and an alternative to the popular SQUEEZE routine of PLATON. A special presentation on the molecular graphics features of OLEX2 is also planned. The benefit to the crystallographic community is an improved ability to model many types of disordered structures in a facile fashion.


Tentative schedule:


8:30 - 8:45              Ilia Guzei - Introduction / outline

8:45 - 9:15              Horst Puschmann - Workflow in OLEX2

9:15 - 9:30               File Editing/Refinement options

9:30 - 10:00              An example of refining the atomic occupancy factors

10:00 - 10:30           Coffee break

10:30 - 11:00           A detailed example of a structure with positional disorder

11:00 - 11:30           A detailed example of a structure with disorder and tricky H atoms assignment

11:30 - 12:00           A detailed example of changing space group (P1 to P-1)

12:00 - 13:00           Lunch (provided)

13:00 - 14:00            Oleg Dolomanov Use of idealized molecular geometries for modeling misbehaved entities (FRAG/FEND)

14:00 - 14:30            Use of solvent masks to account for diffusely diffracting species

14:30 - 15:30            Oleg Dolomanov Molecular graphics with OLEX2 and PovRay (from a single molecule to packing diagrams)

15:30 - 16:00            Coffee break

16:00 - 16:45            Horst Puschmann Preparation of a publication-ready CIF files and accompanying materials.

16:45 - 18:00            Discussion of the users' examples, Q and A

18:00 - 18:30            Group discussion of results / progress / survey



Oleg Dolomanov, OlexSys Limited, [email protected]

Horst Puschmann, OlexSys Limited, [email protected]

Ilia Guzei, University of Wisconsin-Madison, [email protected]


Participants will be asked to install the necessary software on their personal laptops prior to the workshop. This software includes the primary package OLEX2 and users' personal copies of SHELXS or SHELXL. Recommended other programs: GhostView/Script, PovRay. Participants will be asked to follow the demonstrated examples on their laptops. The presentation notes and data will be distributed to the participants ahead of time on the number of participants, the number of instructors for each program, and how many participants bring their own data. Canned data for each program will be available.


Workshop fee:

$130 students and postdocs

$170 all others

This fee is separate from the registration fee but must be included with your registration. Fees increase after May 31, 2012.