Chemical Crystallography

By Prof. Angshuman Roy Choudhury   |   IISER Mohali
Learners enrolled: 457
This course would highlight the concepts and applications of widely used experimental technique of X-ray crystallography. The could would take the students through the lane of crystallographic symmetry to the structure determination and refinement of crystal structures using x-ray diffraction. Any experimental organic or inorganic chemist would be benefited from this course.

INTENDED AUDIENCE PhD students and 2nd year M.Sc students 
PREREQUISITES Basic knowledge about molecular symmetry 
INDUSTRY SUPPORT : Pharmaceutical industry
Course Status : Completed
Course Type : Elective
Duration : 12 weeks
Category :
  • Chemistry
Credit Points : 3
Level : Undergraduate/Postgraduate
Start Date : 25 Jul 2022
End Date : 14 Oct 2022
Enrollment Ends : 08 Aug 2022
Exam Date : 29 Oct 2022 IST

Note: This exam date is subjected to change based on seat availability. You can check final exam date on your hall ticket.

Page Visits

Course layout

Week 1  : Introduction, 1D symmetry, Concept of 2D symmetry and lattices, notations of symmetry elements, space groups in 2D, 3D lattices, 32 point groups  and their notations, crystal systems and Bravais lattices. 
Week 2  : Stereographic projections, Laue symmetry; glide planes, screw axes and their notations, space groups, equivalent points, space group symmetry diagrams etc. 
Week 3  : Miller Indices, crystallographic planes and directions, close pack structures, linear density, planar density, Miller-Bravais indices for hexagonal systems, various ceramic structures (NaCl, ZnS, CaF2, CsCl etc.), octahedral and tetrahedral sites etc. 
Week 4  : What are X-rays, generation and classification of X-ray, X-ray sources, diffraction of X-rays, Bragg's law.The reciprocal lattice, reciprocal relationship, Bragg's law in reciprocal space, Ewald's sphere and sphere of reflection 
Week 5  : Methods of crystal growth, identification of phases and morphologies, in-situ cryo crystallization, crystal growth under external stimuli etc. 
Week 6  : Data collection strategies, Laue Method, Oscillation, rotation and precession methods. L-P corrections, structure factor, scaling, interpretation of intensity data, temperature factor, symmetry from intensity statistics 
Week 7  : Structure factor and Fourier synthesis, Friedel's law; exponential, vector and general forms of structure factor, determination of systematic absences for various symmetry or lattice centering, FFT, Anomalous scattering and absolute configuration. 
Week 8  : Phase problem, Direct Methods, structure invariants and semi invariants, probability methods, Phase determination in practice, Patterson Methods, Patterson Symmetry, completion of structure solution, ï „F synthesis. 
Week 9  : Refinement by Fourier synthesis, refinement by ï „F synthesis, Refinement by least squares method, weighting functions, Goodness-of-Fit (GOF) parameter, treatment of non-hydrogen atoms, and treatment of hydrogen atoms, treatment of disordered structures. 
Week 10 : Crystal selection, indexing of crystals, data collection, data reduction, space group determination, structure solution and refinement using SHELXS97 and SHELXL97, introduction to crystallographic packages (APEX II suite, OLEX2, WinGx, PLATON) and IUCr validation of the data 
Week 11 : Methodology, geometrical basis of powder X-ray diffraction, applications of PXRD: determination of accurate lattice parameters, identification of new/unknown phases, applications in pharmaceutical industry. 
Week 12 : Applications of powder X-ray diffraction: Structure determination from PXRD and Reitveld method for structure refinement, indexing of PXRD, handling of PXRD using DASH. 

Books and references

  1. X-ray structure determination: A Practical Guide (2nd Ed.) by George H. Stout and Lyle H Jensen, Wiley-Interscience, New York, 1989. 
  2. Fundamentals of Crystallography (2nd Ed.) by C. Giacovazzo, Oxford University Press, USA, 2002 
  3. X-ray analysis and The Structure of Organic Molecules (2nd Ed.) Wiley-VCH, New York, 1996 
  4. Chemical Applications of Group Theory (3rd Ed.) by F. A. Cotton, Wiley-India Edition, India, 2009.
  5. The Basics of Crystallography and Diffraction by Christopher Hammond.
  6. Crystal Structure analysis A Primer by Jenny Pickworth Glusker and Kenneth N. Trueblood
  7. Crystal Structure Analysis Principles and Practices by A. J. Blake, W. Clegg, J. M. Cole, J. S. O. Evans, P. Main, S. Persons and D. J. Watkin.
  8. Crystal Structure Refinement A Crystallographer's Guide of SHELXL by P. Muller, R. Herbst-Irmer, A. L. Spek, T. R. Schneider and M. R. Sawaya
  9. Crystal Structure Determination by Werner Massa.

Instructor bio

Prof. Angshuman Roy Choudhury

IISER Mohali
Prof. Angshuman Roy Choudhury. The instructor has obtained his Ph. D. in 2005 from Indian Institute of Science, Bangalore working in the area of small molecule X-ray crystallography. Following that he has worked in the University of Liverpool as a post-doctoral fellow from October, 2004 to September, 2007. Then he moved to BITS, Pilani as Assistant Professor in Chemistry. From there, he moved to IISER Mohali in December, 2009 as Assistant Professor in chemistry. He has more than 100 publications in various international journals, guided two PhD students and a few masters students at IISER Mohali. He offers the same course at IISER Mohali in the August Semester.

Course certificate

The course is free to enroll and learn from. But if you want a certificate, you have to register and write the proctored exam conducted by us in person at any of the designated exam centres.
The exam is optional for a fee of Rs 1000/- (Rupees one thousand only).
Date and Time of Exams: 25 September 2022 Morning session 9am to 12 noon; Afternoon Session 2pm to 5pm.
Registration url: Announcements will be made when the registration form is open for registrations.
The online registration form has to be filled and the certification exam fee needs to be paid. More details will be made available when the exam registration form is published. If there are any changes, it will be mentioned then.
Please check the form for more details on the cities where the exams will be held, the conditions you agree to when you fill the form etc.


Average assignment score = 25% of average of best 6 assignments out of the total 8 assignments given in the course.
Exam score = 75% of the proctored certification exam score out of 100

Final score = Average assignment score + Exam score

YOU WILL BE ELIGIBLE FOR A CERTIFICATE ONLY IF AVERAGE ASSIGNMENT SCORE >=10/25 AND EXAM SCORE >= 30/75. If one of the 2 criteria is not met, you will not get the certificate even if the Final score >= 40/100.

Certificate will have your name, photograph and the score in the final exam with the breakup.It will have the logos of NPTEL and IISER Mohali. It will be e-verifiable at nptel.ac.in/noc.

Only the e-certificate will be made available. Hard copies will not be dispatched.

Once again, thanks for your interest in our online courses and certification. Happy learning.

- NPTEL team

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