This course is intended for the users of the National X-ray Crystallographic Participation Research Project. Main objectives of the course are to give the background information necessary to interpret crystal structure determinations and to increase the accessibility of the large amount of information offered by a crystal structure determination.
In tutorials the use of the software package PLATON/PLUTON will be exercised.
Characteristics of crystals suitable for X-ray Structure Determination. Short presentation of crystallization tips. How to avoid problems during structure determination by choosing proper crystallisation conditions.
Short discussion, with minimal use of formal derivations, of those parts of the diffraction theory necessary to understand the crystallographic problems that a user of crystal structure determinations might encounter (twinning, disorder, etc.).
Overview of the different stages of a crystal structure determination. "Absolute Structure" of chiral compounds.
Packing of molecules in a crystal. The concepts space group, crystallographically independent molecules, crystallographic symmetry and the consequences thereof for molecular geometry and local symmetry will be discussed.
Discussion of the geometrical parameters presented in PLATON, ranging from simple geometry (distances, angles) to ring conformation, least-squares planes, molecular aggregates, coordination spheres. Graph set descriptions of hydrogen bonded aggregates will also be discussed.
Discussion of the options of the PLUTON and ORTEP programs (as included in PLATON). Overview of the possible types of coordinate files.
Standard uncertainties, representivity of a crystal, conformations, differences of structures in the solid phase and in solution. Validation of crystal structures.
The concept of CIF files. Deposition of crystallographic data.
During the course the programs PLUTON and PLATON will be demonstrated. For academic users, PLUTON and PLATON are available free of charge for a large number of computer platforms.
In order to perform the tutorials, the participants are advised to bring in their own laptops. The necessary software and the exercises will be distributed on CDROMs (for Windows and Linux).
H.R. Kruytgebouw, Padualaan 8, 3584 CH Utrecht.
The course takes two days: Friday 10-Nov-06 (room O801/802) and Monday 13-Nov-06 (room N813/814). The time will be 9.30h - 17.00h, respectively.
For the academic community: 50 euro (including lunch and handouts). This fee should be paid on the first day of the course.
For participants from industry the fee is 750 euro.
The H.R. Kruytgebouw can be reached from the Central Railway Station by bus lines 11, 12 and 12s.
Take exit "De Uithof" (coming either from A28 direction Amersfoort or Ring Utrecht Oost), follow sign "De Uithof"(Universiteitsweg), take the 2nd road on the right (Leuvenlaan, cross speedbump), after 800 m left, parking area Padualaan (P6, paid parking).
Further information and registration forms are available from:
Martin Lutz