Učni načrt predmeta

Predmet:

Rentgenska strukturna analiza

Course:

X-ray Structure Analysis

Študijski program in stopnja / Study programme and level	Študijska smer / Study field	Letnik / Academic year	Semester / Semester
Nanoznanosti in nanotehnologije, 3. stopnja, Ekotehnologije, 3. stopnja	/	1	1
Nanosciences and Nanotechnologies, 3rd cycle, Ecotechnologies, 3rd cycle	/	1	1

Vrsta predmeta / Course type

Izbirni / Elective

Univerzitetna koda predmeta / University course code:

NANO3-771

Predavanja Lectures	Seminar Seminar	Vaje Tutorial	Klinične vaje work	Druge oblike študija	Samost. delo Individ. work	ECTS
15	15			15	105	5

*Navedena porazdelitev ur velja, če je vpisanih vsaj 15 študentov. Drugače se obseg izvedbe kontaktnih ur sorazmerno zmanjša in prenese v samostojno delo. / This distribution of hours is valid if at least 15 students are enrolled. Otherwise the contact hours are linearly reduced and transfered to individual work.

Nosilec predmeta / Course leader:

doc. dr. Evgeny Goreshnik

Sodelavci / Lecturers:

Jeziki / Languages:

Predavanja / Lectures:

Slovenščina, angleščina / Slovene, English

Vaje / Tutorial:

Pogoji za vključitev v delo oz. za opravljanje študijskih obveznosti:

Prerequisites:

Zaključen študij druge stopnje naravoslovne ali tehniške smeri ali zaključen študij drugih smeri z dokazanim poznavanjem osnov področja predmeta (pisna dokazila, pogovor).

Completed second-cycle studies in natural sciences or engineering or completed second-cycle studies in other fields with proven knowledge of fundamentals in the field of this course (certificates, interview).

Vsebina:

Content (Syllabus outline):

Najbolj informativna metoda za določanje kristalnih struktur - rentgenska strukturna analiza, je na široko opisana v knjigah in na spletnih straneh. Na žalost pa so temeljna načela in teoretične osnove rentgenske difrakcije, rešitve in izboljševanje kristalnih struktur, kot tudi rezultati zmanjševanja neidealnosti kristalov, pogosto objavljeni ločeno od praktičnih nasvetov.

Predmet je namenjen:
- hitremu pregledu temeljnih načel difrakcijske analize atomske strukture kristaliničnih materialov,
- razlagi fizikalnih osnov interakcije kristalov z rentgenskimi žarki, elektroni in počasnimi nevtroni,
- razpravi o točkovnih in prostorskih skupinah ter metodah za določevanje simetrije,
- analizi glavnih eksperimentalnih težav, s katerimi se srečujemo pri reševanju kristalnih struktur.

Večji del bo namenjen:
- reševanju in rafiniranju kristalnih struktur različnih spojin z uporabo najpogostejših za te namene uporabnih programskih orodij, (Superflip, Shelxt, SIR, Shelxs in Shelxl) ki se izvajajo v okviru programskega paketa Olex2,
- ocenjevanju in interpretacije rezultatov,
- prepoznavanju različnih težav in načinov reševanja le-teh,
- pripravi rezultatov za objavo,
- preverjanju kakovosti materialov s pomočjo internetnih orodij.

The most informative method to study crystal structure – X-ray structure analysis is described widely in both printed books and internet – resources. Unfortunately, fundamental principles and theoretical base of X-ray diffraction, crystal structures solution and refinement, reducing results of crystals imperfectness are published frequently separately from the advices on practical technique.

The course is designed to:
- quickly touch the basic principles of the diffraction analysis of the atomic structure of crystalline materials,
- explain the physical basis of interaction of X-rays and electrons and slow neutrons with matter,
- discuss point and space groups, methods of
determining the characteristics of symmetry,
- analyze the main experimental problems in diffraction studies of crystal structure.

The major part is devoted to:
- solving and refining crystal structures of various compounds using the most common for these purposes Superflip, Shelxt, SIR, Shelxs and Shelxl software implemented in a program package Olex2,
- structures analyses and interpretation,
- finding indications of different troubles and the ways how to resolve it,
- preparing results for publication,
- checking the quality of prepared materials using internet-services.

Temeljna literatura in viri / Readings:

Werner Massa. Crystal structure determination. Second edition. Springer, 2004. 210 p.
U. Shmueli. Theories and techniques of crystal structure determination. Oxford University Press, 2007. 269 p.
Crystal structure analysis: principles and practice, second edition. W. Clegg, editor. Oxford science publication, 2009. 387 p.

Cilji in kompetence:

Objectives and competences:

Glavni cilji predmeta so, da študenti pridobijo praktično znanje, kako rešiti, rafinirati, interpretirati in objaviti kristalno strukturo (majhne molekule) ter rešiti probleme, ki se pogosto pojavijo.

Splošne kompetence:
Praktična sposobnost rešiti in opisati kristalno strukturo, najti in rešiti večino običajnih težav.

Predmetno-specifične kompetence:
Sposobnost za reševanje, opis in razlago kristalne strukture.

The main goals of the course are to give students practical knowledge how to solve, refine, interprete and publish crystal structure (small molecules) and to resolve frequently appeared problems.

General Competences:
Practical abilities to solve and describe crystal structure, find and resolve most usual difficulties.

Course Specific Competences:
Abilities to solve, describe and interpret the crystal structure.

Predvideni študijski rezultati:

Intendeded learning outcomes:

Študent pridobi:
- praktično sposobnost rešiti in opisati kristalno
strukturo,
- sposobnost najti in rešiti večino običajnih težav
pri reševanju kristalne strukture.

The student will:
- be able to solve and describe crystal structure,
- be able to resolve most common difficulties
arising during the solving of the crystal structure.

Metode poučevanja in učenja:

Learning and teaching methods:

Učenje na realnih nalogah z uporabo pripravljenih
podatkov.

Learning on the real tasks using supplied data.

Načini ocenjevanja:

Delež v % / Weight in %

Assesment:

Reševanje kristalnih struktur, pri katerih nastopajo določene težave, z uporabo pripravljenih podatkov

100 %

Solving the crystal structure with definite troubles using the supplied data

Reference nosilca / Lecturer's references:

1.	GORESHNIK, Evgeny A., AKSELRUD, Lev G., MAZEJ, Zoran. Mixed-anion [AsF6]−/[SbF6]− salts of Cs+and[XeF5]+; incommensurately modulated crystal structures of [XeF5][As(1−x)SbxF6] (x ≈ 0.5 and 0.7). Crystal growth & design. 2022, vol. 22, no. 5, str. 2980-2988. ISSN 1528-7483
2.	BUVAYLO, Elena A., NESTEROV, Dmytro S., GORESHNIK, Evgeny A., NESTEROVA, Oksana V. Application of the Hirshfeld atom refinement to determine the spin state of the novel Fe(III) Schiff base complex. Compounds. 2026, vol. 6, iss. 3, p. 1-13
3.	GORESHNIK, Evgeny A., PETRUSENKO, Svitlana R. Cation charge as a tool to change dimensionality in organic–inorganic hybrids based on copper thiocyanate templated by 1,4-diazabicyclo[2.2.2]octane. Molecules. Apr. 2023, vol. 28, iss. 8, [article no.] 3608, str. 1-13, ilustr. ISSN 1420-3049
4.	MAZEJ, Zoran, GORESHNIK, Evgeny A. Crystal structures of xenon(VI) salts : XeF5Ni(AsF6)3,XeF5AF6(A=Nb,Ta,Ru,Rh,Ir,Pt,Au),andXeF5A2F11(A=Nb,Ta). Molecules. Apr. 2023, vol. 28, iss. 8, [article no.] 3370, str. 1-22, ilustr. ISSN 1420-3049
5.	MAZEJ, Zoran, GORESHNIK, Evgeny A. Crystal growth and crystal structures of gold(V) compounds : Cu(AuF6)2,Ag(AuF6)2,andO2(CuF)3(AuF6)4⋅HF. European Journal of Inorganic Chemistry. Apr. 2023, vol. 26, iss. 12, [article no.] e202300046, str. 1-9, ilustr. ISSN 1099-0682