CH3AN1-X-ray Techniques & Databases in Analytical Chemistry

Module Provider: Chemistry
Number of credits: 10 [5 ECTS credits]
Level:6
Terms in which taught: Autumn term module
Pre-requisites:
Non-modular pre-requisites:
Co-requisites:
Modules excluded:
Current from: 2022/3

Module Convenor: Prof Ann Chippindale
Email: a.m.chippindale@reading.ac.uk

Type of module:

Summary module description:

The students will gain an understanding of the use of X-ray techniques in determining crystal structures and analysing materials by single-crystal and powder X-ray diffraction. The techniques will be compared with those used in neutron-diffraction studies. Students will learn how to extract structural information from crystallographic databases.

You will be introduced to the theory and practice of X-ray diffraction – a key tools used by chemists to determine how atoms are arranged in crystals (crystal structure) and identify materials found in, for example, forensic, pharmaceutical and archaeological samples. In addition, there will be a tour of our state-of-the-art X-ray facilities here in ºÚ¹Ï³ÔÁÏÍø and hands on experience of searching worldwide crystallographic databases to investigate how atomic arrangements can influence the physical and chemical properties of a particular material.

Aims:

The students will gain an understanding of the use of X-ray techniques in determining crystal structures and analysing materials by single-crystal and powder X-ray diffraction. The techniques will be compared with those used in neutron-diffraction studies. Students will learn how to extract structural information from crystallographic databases.

Assessable learning outcomes:

Students should be able to:

• Describe and discuss the subject matter of the module and explain the concepts within it.


• Examine critically questions raised in workshops and analyse numerical and other problems.


• Probe crystallographic databases and extract statistically meaningful information.

Additional outcomes:
The students will develop problem-solving and numeracy skills through workshops.

Outline content:

Autumn Term:

Fundamentals of Diffraction (5 lectures +1 lab visit (in groups) + 1 hour tutorial): Structures of simple crystalline solids. Symmetry in Crystallography, The Bragg Equation, The reciprocal lattice, Intensities in Diffraction Patterns, Introduction to structure determination, Crystallographic case studies.

Lab visit: 20-30 minute tour of the CAF Diffraction Laboratory in groups of 10-12.

Databases in Analytical Chemistry - searching and use of crystallographic databases (5 lectures + 4 x 1-hour workshop).

The course will consist of 5 lectures describing the principles of database design and searching. There will be 4 hours of computer practical involving database searching to illustrate features of the course, together with assessed problems. Search techniques will be described for the Cambridge Crystallographic Database (CSD) and the Inorganic Chemistry Structural Database (ICSD).



Powder X-Ray Methods for Analysis (3 lectures + 2 x 2-hour workshop).

Powder X-ray diffraction, uses in analytical chemistry, indexing of powder X-ray diffraction patterns and lattice-parameter determination. Peak intensities related to structure factors. Projection and perspective diagrams of crystal structures.



Neutron Diffraction Techniques (2 lectures). Comparison between neutron and X-ray diffraction studies.

Brief description of teaching and learning methods:
15 x 1 hour lectures + 8 hours of related workshops + 1 hour tutorial, 1h lab visit. 2 revision lectures in summer
Practical computer work (4 hours) associated with chemical databases.

Contact hours:

Ìý	Autumn	Spring	Summer
Lectures	15		2
Tutorials	1
Demonstration	1
Practicals classes and workshops	8
Guided independent study:	73
Ìý	Ìý	Ìý	Ìý
Total hours by term		0
Ìý	Ìý	Ìý	Ìý
Total hours for module	100

Summative Assessment Methods:

Method	Percentage
Written exam	70
Set exercise	30

Summative assessment- Examinations:

1.5 hours.

The examination for this module will require a narrowly defined time window and is likely to be held in a dedicated exam venue.

Summative assessment- Coursework and in-class tests:
Coursework.
Students will attend workshops on the material covered in this module for which attendance is compulsory. In databases course, students will be assessed on a number of searching problems.
A tutorial will also form part of the assessment for this module.

Relative percentage of coursework: 30%
of which Databases 20% and 10% tutorial work
End of year exam 70%
Submission dates: Database problems to be submitted by Thursday of week 11 Autumn term

Formative assessment methods:

Penalties for late submission:

The Support Centres will apply the following penalties for work submitted late:

• where the piece of work is submitted after the original deadline (or any formally agreed extension to the deadline): 10% of the total marks available for that piece of work will be deducted from the mark for each working day (or part thereof) following the deadline up to a total of five working days;
• where the piece of work is submitted more than five working days after the original deadline (or any formally agreed extension to the deadline): a mark of zero will be recorded.

The University policy statement on penalties for late submission can be found at: /cqsd/-/media/project/functions/cqsd/documents/cqsd-old-site-documents/penaltiesforlatesubmission.pdf
You are strongly advised to ensure that coursework is submitted by the relevant deadline. You should note that it is advisable to submit work in an unfinished state rather than to fail to submit any work.

Assessment requirements for a pass:
A mark of 40% overall.

Reassessment arrangements:

Reassessment of the written examination is held during the University administered re-examination period in August. Failed coursework may be re-assessed by an alternative assignment before or during the August re-examination period.

Additional Costs (specified where applicable):

1) Required text books:Ìý None

2) Specialist equipment or materials:Ìý None

3) Specialist clothing, footwear or headgear:Ìý None

4) Printing and binding:Ìý None

5) Computers and devices with a particular specification:Ìý None

6) Travel, accommodation and subsistence:Ìý None

Last updated: 22 September 2022