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Moderne Methoden der Strukturaufklärung WS19/20

Moderne Methoden der Strukturbestimmung // Modern Methods of Structure Determination


Tuesdays, 2:15 pm - 4 pm (Start: 15.10.2019)

Wednesdays, 2:15 pm - 4 pm

See below for room assignment. First sessions will be HS B (Lecture Hall B, Arnimallee 22), starting 23.10 all lectures will be in HS A (Lecture Hall A, Arnimallee 22). 


Practical Sessions: 

Groups of max. three people will have one individual session each at the X-ray diffractometer (Online-Sign-Up). You can either measure a standard sample that will be provided or - preferably - your own sample (anything you can crystallize from/with household equipement). 

X-Ray sessions start at 5:45 pm on the indicated day, meeting point is in front of the elevator in the basement of Fabeckstr. 34-36 (approx. 30 minutes) for setting up a sigle-crystal diffraction experiment AND the following day at 5:15 pm for integration of your data and a powder measurement (15 minutes). 

Measurement data:

Group "aehmmm"

Group "keineAhnung"

Group "phil"

Group "nichtsdummes"

Group "kochsalz"

Group "ahhh"

Group "gruppenname"

Group "ohyeah"

Group "pppb"




Exams (Online-Sign-Up) will be done in groups of max. three people. Each student needs to prepare an individual manuscript (How-To), Check-CIF-Report and a five-minutes presentation on a compound: either your own sample from your measurement, or from the list of available compounds. Note: Compounds that were refined during the course are not available for the exams. Each compound can only be chosen by own student, please "reserve" your compound in the list of available compounds.

The manuscript and Check-CIF-report (pdf format!), as well as the corresponding *.res, *.cif, *.hkl files need to submitted 1 (ONE) week prior the exam via e-mail. As in the scientific world, if you submit after the end of the deadline, you will not be eligle for a presentation.


Hands-On Sessions: 

In order to analyse the data of your single crystal and powder X-ray diffraction experiment, you will need a laptop and the following programs. Please install all programs BEFORE the sessions start, as some downloads are large and/or need registrations. Only a limited amount of power plugs is available so make sure to have fully charged batteries. 

Olex2 and the SHELX-Bundle

Platon (including the PWT)

Mercury and/or Diamond with POV-Ray


Measurement data for individual refinement practice 


Sessions overview (preliminary): 

Date Content Material Location Lecturer
15.10.2019 Introduction  Slides HS B  
16.10.2019 Overview Methods   HS B   
22.10.2019 Single Crystal X-Ray Diffraction    Slides HS B   
23.10.2019 Single Crystal X-Ray Diffraction   Slides HS A   
29.10.2019 Single Crystal X-Ray Diffraction   Slides HS A  
30.10.2019 Single Crystal X-Ray Diffraction 

 Bravais Song

Bravais Lyrics

HS A  
05.11.2019 Single Crystal X-Ray Diffraction    HS A   
06.11.2019 Single Crystal X-Ray Diffraction    HS A   
12.11.2019 Single Crystal X-Ray Diffraction    HS A   
13.11.2019 Single Crystal X-Ray Diffraction    HS A   
19.11.2019 Hands-On Refinement    HS A   
20.11.2019 Hands-On Refinement    HS A   
26.11.2019 Hands-On Refinement    HS A   
27.11.2019 Hands-On Refinement    HS A   
03.12.2019 Hands-On Refinement    HS A   
04.12.2019 Hands-On Refinement    HS A   
10.12.2019 Powder Diffraction    HS A   
11.12.2019 Powder Diffraction    HS A   
17.12.2019 Solid State NMR    HS A  Steinhauer
18.12.2019 Solid State NMR    HS A  Steinhauer 
07.01.2020 Solid State NMR    HS A  Steinhauer 
08.01.2020 Solid State NMR    HS A  Steinhauer 
14.01.2020 Vibrational Spectroscopy    HS A  Beckers 
15.01.2020 Vibrational Spectroscopy    HS A  Tsegaw
21.01.2020 Publication Trainning   HS A   
22.01.2020 EPR   HS A  Risse
28.01.2020 SQUID   HS A  Malischewski
29.01.2020 Mass Spectrometry   HS A  Springer
04.02.2020 Mass Spectrometry   HS A  Springer
05.02.2020 Exercises    HS A   
11.02.2020 Exercises   HS A   
12.02.2020 Questions & Answers    HS A