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Abstract/Syllabus:

Mueller, Peter, 5.067 Crystal Structure Refinement, Fall 2009. (Massachusetts Institute of Technology: MIT OpenCourseWare), http://ocw.mit.edu (Accessed 09 Jul, 2010). License: Creative Commons BY-NC-SA

Crystal Structure Refinement

Fall 2007

The platform geometry. (Image by Dr. Peter Mueller.)

Course Description

This course in crystal structure refinement examines the practical aspects of crystal structure determination from data collection strategies to data reduction and basic and advanced refinement problems of organic and inorganic molecules.

Syllabus

Description

This graduate level course in crystal structure refinement focuses on practical aspects of crystal structure determination from data collection strategies to data reduction and basic and advanced refinement problems of organic and inorganic molecules.

Required Text

The required text is:

Müller, P. Crystal Structure Refinement. 1st ed. New York, NY: Oxford University Press, 2006. ISBN: 9780198570769.

Grading

The final grade for this course is determined by a student's performance on in-class exercises, structure problems, and the final examination.

Academic Honesty

It is expected that students will maintain the highest standards of academic honesty.

With respect to homework assignments, it is expected that no student will turn in work that is not his or her own by copying the work of another student or by using the work or solutions from this course given in previous years. Discussion of approaches to solving the homework problems after attempting to work the problems independently, however, is permitted and encouraged.

It is expected that during a test or examination, a student will not:

  1. accept or use information of any kind from other students.
  2. represent the work of another student as his or her own.
  3. use aids to memory other than those expressly permitted by the examiner.

Following a test or examination, a student will not try to deceive teachers or graders by misrepresenting or altering his or her previous work. In advance of a test or exam, a student will not knowingly obtain access to the exam questions.

Departures from the above standards are contrary to fundamental principles of MIT and of the larger scientific community. Such departures are considered serious offenses for which disciplinary penalties, including suspension and expulsion, can be imposed.

Calendar

The calendar below provides information on the course's lecture (L) and lab (Lab) sessions.

SES # TOPICS KEY DATES
L1 Overview, syllabus, textbook  
Lab1

Lecture on data collection (APEX2), reduction (SAINT and SADABS), analysis (XPREP)

Software installation

 
L2 Structure solution (SHELXS) and introduction to XP  
Lab2

Solving your first structure

Learn the use of SHELXS, XP, and SHELXL on a routine case

 
L3

Refinement with SHELXL

Hydrogen atoms

 
Lab3 Hydrogen atoms (cont.) Problems due
L4 Atom type assignment  
Lab4

Atom type ambiguities

Problems due
L5 Disorder  
Lab5 Refinement of disorder on not so difficult examples Problems due
L6 More on disorder  
Lab6 Refinement of a difficult disordered structure Problems due
L7 Pseudo symmetry  
Lab7 Pseudo symmetry (cont.) Problems due
L8 Twinning  
Lab8 Refinement of merohedral and pseudo-merohedral twins Problems due
L9

More on twinning

CELL_NOW and TWINABS

 
Lab9 Refinement of non-merohedral twins Problems due
L10 Artefacts  
L11 Structure validation using PLATON  
Lab10 Using PLATON on our structures Problems due
L12 What else is there?  
L13 Hand out final exam Take home exam
Lab11 Discussion Hand in final



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