2024 Faculty Courses School of Science Undergraduate major in Chemistry
Crystal Chemistry
- Academic unit or major
- Undergraduate major in Chemistry
- Instructor(s)
- Hidehiro Uekusa
- Class Format
- Lecture (Face-to-face)
- Media-enhanced courses
- -
- Day of week/Period
(Classrooms) - 5-6 Mon / 5-6 Thu
- Class
- -
- Course Code
- CHM.B333
- Number of credits
- 200
- Course offered
- 2024
- Offered quarter
- 2Q
- Syllabus updated
- Mar 14, 2025
- Language
- Japanese
Syllabus
Course overview and goals
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.
Course description and aims
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.
Keywords
Crystal structure, Molecular structure, X-ray, Structure analysis, X-ray diffraction
Competencies
- 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/Objectives
| Course schedule | Objectives | |
|---|---|---|
| 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 | Symmetry elements of crystals, point group symmetry and crystal systems | Understand crystal systems from symmetry and translation conditions. |
| Class 3 | Space groups of crystals - crystallinity including translational symmetry | Understand that space group symmetries appear, including symmetries with translational components. |
| Class 4 | Introduction to crystal structure factor | Derive crystal structure factors from lattice planes and Bragg's equation |
| Class 5 | From Atomic Scattering Factors to Crystal Structure Factors | Deriving Crystal Structure Factors from X-ray Scattering by Multiple Electrons |
| Class 6 | reciprocal lattice, diffraction conditions and electron density | Derive crystal structure factors using reciprocal lattices and understand diffraction conditions and calculate electron density |
| Class 7 | Symmetry of diffraction intensities | Understand the relationship between diffraction intensity and crystal structure symmetry and how to determine the space group from the annihilation rule. |
| Class 8 | Phase Determination Method (1) | Understand the Patterson function method, the sequential Fourier method, and the phase determination method using the Dual Space method. |
| Class 9 | Phase Determination Method (2) | Understand phase determination by direct and isomorphic substitution methods. |
| Class 10 | Structural Refinement | Understand crystal structure refinement by the least squares method and related topics. |
| Class 11 | Crystal Structure Analysis Methods - Crystal Growth | Understand the method of making single crystals, and twinning and isomorphic crystals related to single crystals. |
| Class 12 | Crystal Structure Analysis Method - Diffraction Intensity Measurement | Practical aspect of X-ray diffraction measurement |
| Class 13 | Crystallographic Methods - Crystal Structure Analysis | Understand the procedures for crystal structure analysis and how to use the software Crystal. |
| Class 14 | exercises | Conducting exercises on crystal chemistry |
Study advice (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.
Textbook(s)
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
Evaluation methods and criteria
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
None