2021 Crystal Chemistry

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Academic unit or major
Undergraduate major in Chemistry
Uekusa Hidehiro 
Course component(s)
Lecture    (ZOOM)
Day/Period(Room No.)
Mon5-6(H116)  Thr5-6(H116)  
Course number
Academic year
Offered quarter
Syllabus updated
Lecture notes updated
Language used
Access Index

Course description and aims

The principal of crystal and molecular structure determination by X-ray diffraction method is introduced. Practice and exercise for crystal structure determination are also carried out in order to understand the practical aspect of the method.

Crystal structure analysis deals with solid-state or crystalline-state of materials by determining accurate molecular and crystal structure. The obtained structural data are not limited to determine the molecular structure, and are essential to understand the molecular and aggregation properties based on the structure. Thus, in this lecture, the principal and method for crystal structure analysis. In the first half, the principal is focused. X-ray diffraction by crystalline lattice, and concept of structure factor and electron density calculation are introduced in the first place. Also, symmetry of crystal including translation symmetry is explained. In the later half, practical analysis method is focused such as space group determination, direct method for initial structure determination, crystallographic least-squares, presenting the structure. Finally, practice of crystal structure analysis is planned which leads understanding of the latest method.

Student learning outcomes

The understanding of X-ray diffraction and crystal structure analysis techniques, especially how to derive the structure factor and how electron density of crystal is calculated by Fourier synthesis. Symmetry in crystal, how it is presented. Practice of crystal structure determination.


Crystal structure, Molecular structure, X-ray, Structure analysis, X-ray diffraction

Competencies that will be developed

Specialist skills Intercultural skills Communication skills Critical thinking skills Practical and/or problem-solving skills

Class flow

Include exercises in lecture. Practical aspect session is scheduled in the later part.

Course schedule/Required learning

  Course schedule Required learning
Class 1 Crystal chemistry around our life Find crystalline state material around our life. Understand how the properties are explained by their structure.
Class 2 Diffraction theory Understanding of diffraction theory and phase difference.
Class 3 Atomic scattering factor and structure factor Understanding of X-ray scattering by one atom and molecule.
Class 4 Diffraction condition X-ray diffraction by unit cell. Diffraction condition.
Class 5 Fourier synthesis and electron density How the electron density is calculated by Fourier synthesis. Understanding of phase problem.
Class 6 Symmetry element Understanding of symmetry elements.
Class 7 Point group and crystal system Understanding of symmetry in crystal
Class 8 Space group Understanding of space group symmetry
Class 9 Calculation of structure factor Derive extinction rule by structure factor calculation
Class 10 Crystal structure analysis Understanding crystallisation method, diffractometer, and phase determination.
Class 11 Presentation of crystal structure Understanding of several way to present crystal structure
Class 12 Practical aspect of X-ray diffraction measurement Practical aspect of X-ray diffraction measurement
Class 13 Practiccal aspect of crystal structure solution Practical aspect of crystal structure solution
Class 14 Practiccal aspect of crystal structure refinement Practical aspect of crystal structure refinement

Out-of-Class Study Time (Preparation and Review)

To enhance effective learning, students are encouraged to spend approximately 100 minutes preparing for class and another 100 minutes reviewing class content afterwards (including assignments) for each class.
They should do so by referring to textbooks and other course material.


Y. Ohashi. "Crystal structure analysis by X-ray and neutron" Tokyo Kagakudojin.

Reference books, course materials, etc.

S. Ohba. "Introduction for X-ray crystal structure analysis" Kagakudojin. Other materials may be distributed in class

Assessment criteria and methods

Understanding of crystal structure, structure analysis, related calculation method, and the application of structure. final exams (80%) and exercise problems (20%).

Related courses

  • CHM.B301 : Inorganic Chemistry II
  • CHM.B331 : Quantitative Chemical Analysis
  • CHM.B335 : Chemistry of Solids
  • CHM.B305 : Laboratory Course in Advanced Inorganic and Analytical Chemistry

Prerequisites (i.e., required knowledge, skills, courses, etc.)


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