X-ray structure analysis of single crystals
This course has not yet been described...
Selection of crystals for X-ray experiment – crystal optical homogeneity (polarizing microscope), absorption coefficient from chemical composition for given wavelengths, estimation of optimal crystal size; measurements with the Nonius KappaCCD diffractometer: diffraction power of investigated crystal, preliminary determination of the unit cell parameters, lattice type and Laue class, strategy choice for the diffracted beams intensities measurements; data processing, determination of Bravais lattice type, character of normalized structure factor distribution and the space group; choice of the structure solution method (programs SIR, SHELXS); refinement of the structural parameters using non-linear least-squares method (program SHELXL) – strategy of refinement, selection of weighting scheme, reliability indices, problem of twinning; structure analysis: configuration of the molecules, atomic bond lengths, the values of valence angles and torsion angles - conformation of the molecules, best planes of aromatic moieties, puckering parameters for saturated rings, mutual packing of the chemical units in the structure – coordination polyhedra, detection of strong, moderate and weak hydrogen bonds, intermolecular distances typical for Van-der Waals interactions; visualization of chemical units in anisotropic description of atomic displacements (program ORTEP) and unit-cell contents (program MERCURY) with the hydrogen bonds marked; CIF file preparation and structure validation (Checkcif, program PLATON); comparison of the obtained results with the similar structures found in databases (Cambridge Structural Database, Inorganic Structure Database, Powder Data File).
Included in the average rate
Learning outcomes of a component
CH2_W01: Demonstrate the broadened knowledge in the field of X-ray diffraction, neutron diffraction and electron diffraction.
CH2_W02: Demonstrate the advanced knowledge in the field of crystallographic computation mathods (Fourier transform, non-linear least squares).
CH2_W04: Have konwledge in crystal structure analysis sufficient for independent experimental work performance.
CH2_W05: Demonstrate the knowledge on occupational safety and health (OSH) in the case work with ionizing radiation and computers.
CH2_W06: Have knowledge on law and ethics needed in research and teaching.
CH2_W03: Demonstrate the knowledge in the field of crystal chemistry and crystal physics and their current directions of development.
CH2_U01: Can use in advanced level professional literature, crystallographic bases and crystallographic tables.
CH2_U02: Can plan out experiments concerning X-ray diffraction and critical evaluation of the results obtained.
CH2_U04: Can relate the gain knowledge to other research fields and can participate in interdisciplinary teamwork.
CH2_U08: Know and apply the rules of good laboratory practice - can analyze the risk of work with ionizing radiation.
CH2_U03: Can present the obtained results in the form of report containing despription and aim of the research, methods applied, assessment of results and their value in the context of similar achievements described in literature.
CH2_U06: Can apply the skills of English in the level sufficient to understand the current crystallographic literature.
CH2_K02: Can work independently and be responsible for task undertaken.
CH2_K01: Respect the copyright law and obey the rules of professional ethics.
CH2_K03: Can work in team.
CH2_K04: Understand the need of persistent learning and gainig professional skills.
CH2_K06: Can think and act in inventive and initiative manner.
CH2_K07: Can show social and ethical aspects of the gain knowledge and skills applications.
CH2_K05: Can state opinion concerning diffraction method applications and argue for using these methods in between specialists and non-specialists.
Completion of basic course in Crystallography and advanced course in Structural analysis and crystal chemistry.
Conditions of gaining credit
Assessment with grading
Conditions of assessment: Performance of the experiments for selected crystals, written report on experiments and calculations performed, discussion on the obtained results from the viewpoint of literature data.
Assessment methods and criteria for this course
CH2_W01: Evaluation of student's preparation for the laboratory work.
CH2_W02: Evaluation of student's preparation for the laboratory work.
CH2_W04: Evaluation of student's preparation for the laboratory work.
CH2_W05: Evaluation of student's preparation for the laboratory work.
CH2_W06: Evaluation of student's preparation for the laboratory work.
CH2_W03: Evaluation of written report on the research performed.
CH2_U01: Assessment of student's lab work.
CH2_U02: Assessment of student's lab work.
CH2_U04: Assessment of student's lab work.
CH2_U08: Evaluation of written report on the research performed.
CH2_U03: Evaluation of written report on the research performed.
CH2_U06: Evaluation of written report on the research performed.
CH2_K02: Assessment of student's lab work.
CH2_K01: Evaluation of written report on the research performed.
CH2_K03: Assessment of student's lab work and evaluation of written report on the research performed.
CH2_K04: Assessment of student's lab work and evaluation of written report on the research performed.
CH2_K06: Assessment of student's lab work. and evaluation of written report on the research performed.
CH2_K07: Assessment of student's lab workand evaluation of written report on the research performed.
CH2_K05: Evaluation of discussion on the results obtained.
Learning activities and teaching methods
metody praktyczne-metoda projektów
Contribution to laboratories - in two-persons groups - 30 hours
Preparation to laboratories - 30 hours
Preparation of the report and discussion of the results obtained - 30 hours
Total input of student's work: 90 hours, which is equivalent to 3 ECTS
Group of learning contents
(in Polish) Grupa treści kształcenia do wyboru
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