WinCSD

Version 4-2016
Program Package for
Crystallographic Calculations

General Information

2016
 WinCSD - What can be calculated?

- Single crystal and powder diffraction data

- X-ray and neutron data
- Structure solution, refinement and representation
- Displacement tensor up tu 4th rank
- 3D, 4D, 5D and 6D symmetry
- Single- and multi-phase diffraction
- Modulated and composite structures
- Multipole model
- Qunatum-chemical calculations from multipole model
- Visualisation (in permanent improvement)

WinCSD - File Structure

- Binary, complete crystallographic data

*.ref - ASCII, experimental information about diffraction reflections

- Binary, complete information about the reflections

- ASCII, calculation output, record file

*.cif - ASCII, CIF format

*.pro *.pro - ASCII, experimental intensities of the powder diffraction data

- ASCII, positions and intensities of reflections in powder

diffraction pattern

- binary, project file

external internal - input files (F2plus, shelx,*.dat), internal files (*.max, *.ffn)
files files
 WinCSD - Program and File Structure
*.pro
CELL
deconvolution of diffr. pattern
indexing
*.dat lattice parameters refinement
graphic presentation

PARIN
input primary information
symmetry generation
scattering function generation

EDH
input of experimental data
*.ref transformation of exp. data
exp. averaging of ex. data
data adsorption correction
statistics analysis

MAIN
structure solution
structure refinement
Fourier calculations
*.cif
GEOM
interatomic distances
bond angles
input coordination
output graphic presentation
WinCSD - Structure solution and refinement from single crystal data
(variant 1)

PARIN
input primary information
symmetry generation
scattering function generation

EDH
input of experimental data
exp. *.ref transformation of exp. data
data averaging of ex. data
adsorption correction
statistics analysis

MAIN
structure solution
structure refinement

GEOM
interatomic distances
bond angles
coordination
graphic presentation

WinCSD - Structure solution and refinement from single crystal data

(variant 2)
*.pro CELL
deconvolution of diffr. pattern
indexing
lattice parameters refinement
graphic presentation

PARIN
input primary information
symmetry generation
scattering function generation

EDH
input of experimental data
exp. *.ref transformation of exp. data
data averaging of ex. data
adsorption correction
statistics analysis

MAIN
structure solution
structure refinement
Fourier calculations
*.cif
GEOM
interatomic distances
bond angles
input coordination
output graphic presentation
 WinCSD - Structure refinement from CIF information

EDH
input of experimental data
exp. *.ref transformation of exp. data
data averaging of ex. data
adsorption correction
statistics analysis

MAIN
structure solution
structure refinement
*.cif
GEOM
interatomic distances
bond angles
coordination
graphic presentation

WinCSD - Interatomic distances from data base information

PARIN
input primary information
symmetry generation
scattering function generation

MAIN
structure solution
structure refinement
*.cif
GEOM
interatomic distances
bond angles
coordination
graphic presentation
WinCSD - Structure solution and refinement from powder
diffraction data
exp.
*.pro CELL
data deconvolution of diffr. pattern
indexing
lattice parameters refinement
graphic presentation

PARIN
input primary information
symmetry generation
scattering function generation

EDH
input of experimental data
transformation of exp. data
averaging of ex. data
adsorption correction
statistics analysis

MAIN
structure solution
structure refinement
Fourier calculations *.cif
GEOM
interatomic distances
bond angles
input coordination
output graphic presentation
 WinCSD - Conditions of Use

- In case of use, refer in your publication to WinCSD, Version 04.14

and the following reference:
L. Akselrud, Yu. Grin. WinCSD: software package for crystallographic
calculations (Version 4). J. Appl. Crystallogr. 47 (2014) 803-805
doi:10.1107/S1600576714001058.

- Contact e-mail address: wincsd@wincsd.eu

- Regular updates may be obtained from the website www.wincsd.eu