03-08-2012, 02:27 PM
Course in Crystal Structure Determination from Single Crystal and Powder Diffraction Data
[attachment=30046]
Content of the practical part
1. and 2. Day: Determination of the single crystal structure of
Cu2Cl2(4,4’-Bipyridine)
Starting from the chemical composition, an experimental measured data set and the
unit cell parameters:
• Determination of the Laue-symmetry
• Determination of the Bravais-type
• Determination of the space group on the basis of systematic absent reflections
• Calculation of the number of formula units in the unit cell
• Structure solution and calculation of the electron density map
• Generating a first structure model
• Structure refinement
• Analysis of the structure concerning the quality of the structure model
Definition of X-ray single crystal structure analysis
X-ray single crystal structure analysis
Determination of the exact three-dimensional arrangement of building blocks (atoms,
ions, molecules) in a crystalline chemical compound using X-ray radiation
Why a lecture on single crystal structure analysis ?
• One of the most common and most precise method for the determination of the
three-dimensional structure of crystalline compounds
• Practically no scientific publication of a new compound without its crystal structure
• A lot of information on molecular and non-molecular crystals
• Practically everyone get in contact with this method during his study, master thesis
or Ph.D. Thesis
• The knowledge of the crystal structure of a compound is absolutely necessary for a
deeper understanding of its physical properties
Information from a single crystal structure determination
• Crystal system, Bravais-type, space group, metrics, lattice parameters
• Crystallographic density and “chemical composition“
• Symmetry of molecules
• Constitution and absolute configuration of a chemical compound
• Three-dimensional structure and packing of building blocks
• Precise and sometimes accurate bond lengths
• Conformation of molecules (torsion angles)
• Intermolecular bonding parameters
• Van der Waals radii
• Volume of molecules
• Electron distribution
• Dynamic in crystalline solids
• Static and dynamic disordering in crystalline solids
[attachment=30046]
Content of the practical part
1. and 2. Day: Determination of the single crystal structure of
Cu2Cl2(4,4’-Bipyridine)
Starting from the chemical composition, an experimental measured data set and the
unit cell parameters:
• Determination of the Laue-symmetry
• Determination of the Bravais-type
• Determination of the space group on the basis of systematic absent reflections
• Calculation of the number of formula units in the unit cell
• Structure solution and calculation of the electron density map
• Generating a first structure model
• Structure refinement
• Analysis of the structure concerning the quality of the structure model
Definition of X-ray single crystal structure analysis
X-ray single crystal structure analysis
Determination of the exact three-dimensional arrangement of building blocks (atoms,
ions, molecules) in a crystalline chemical compound using X-ray radiation
Why a lecture on single crystal structure analysis ?
• One of the most common and most precise method for the determination of the
three-dimensional structure of crystalline compounds
• Practically no scientific publication of a new compound without its crystal structure
• A lot of information on molecular and non-molecular crystals
• Practically everyone get in contact with this method during his study, master thesis
or Ph.D. Thesis
• The knowledge of the crystal structure of a compound is absolutely necessary for a
deeper understanding of its physical properties
Information from a single crystal structure determination
• Crystal system, Bravais-type, space group, metrics, lattice parameters
• Crystallographic density and “chemical composition“
• Symmetry of molecules
• Constitution and absolute configuration of a chemical compound
• Three-dimensional structure and packing of building blocks
• Precise and sometimes accurate bond lengths
• Conformation of molecules (torsion angles)
• Intermolecular bonding parameters
• Van der Waals radii
• Volume of molecules
• Electron distribution
• Dynamic in crystalline solids
• Static and dynamic disordering in crystalline solids