WinCSD: Crystal Structure
Determination for Windows
package (WinCSD) is a program package for
crystal structure treatment using X-ray/synchrotron/neutron experimental data
from either powder or single crystal [1,2,3] developed by:
Lev Akselrud. Lviv National
University, Ukraine. E-mail: LEVGA%vitkp.cscd.lviv.ua
Juri Grin. Max-Plank
Institute, Germany. E-mail: GRIN@cpfs.mpg.de
Vitalij Pecharsky. Ames
Lab, USA. E-mail: VITKP@ameslab.gov
Binghamton University, USA. E-mail: ZAVALIJ@binghamton.edu
CSD package exists in two versions:
- The version CSD-4 is PC based and menu driven software that runs
under MS-DOS using color graphic output.
- WinCSD for Windows supports mouse, copy/paste, print, long file
names, and much more.
- Both versions are distributed by STOE & Cie GmbH. For more
information, please contact Dr. Juri
WinCSD consists of five executables:
- Primary input - unit
cell, contents, space group, tensors generation, etc.
- Main module - powerful
atomic editor, H atoms calculation, LSQ up to 4 rank of anharmonism, fast
Fourier, direct methods, Rietveld refinement is included as a part of
- Reflection - list and
analysis reflections, weighting scheme optimization, automatic preferred
orientation search, 2D graphic image of reciprocal cell, etc.
- Powder lattice - powder
pattern indexing for approximately known unit cell (ab initio works
in DOS version and will be added in further versions) in auto or very
convenient manual modes (simply move hkl from reflection window to
peak). Specimen displacement, Zero shift or external/internal standard
correction with useful graphic (2qexp-2qclc) vs. 2q.
- GEOM – geometry,
structural graphic, converting all crystallographic data including
geometry to CIF file required by major journal. Examples: Fig.1, Fig.2,
CSD and WinCSD were
successfully used to solve many hundreds crystal
structures from both single crystal
and powder data for various types of
compounds from intermetallic and inorganic to organometallic and organic!
- Akselrud L.G., Grin Yu.N., Zavalij P.Yu., Pecharsky V.K.,
Fundamenskii V.S. CSD - Universal program package for single crystal
and/or powder structure data treatment. 12-th European crystallographic
meeting: Abstract of papers, - Moscow, 3, 155, (1989)
- Akselrud L.G., Grin Yu.N., Zavalij P.Yu., Pecharsky V.K.
Determination of atomic structure from powder full profile diffraction
data using crystallographic program system CSD. 14-th European
Crystallographic meeting: Abstract of papers, - Enschede, The
Netherlands, 520, (1992)
- Akselrud L.G., Zavalii P.Yu., Grin Yu.N., Pecharsky V.K.,
Baumgartner B., Wolfel E. Use of the CSD program package for structure
determination from powder data. 2-nd European Powder Diffraction
Conference: Abstract of papers, - Enschede, The Netherlands, 41,
(1992); Materials Science Forum 133-136, 335-340, (1993)
The list of published structures solved
using CSD software will be added.