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

· Peter Zavalij. Binghamton University, USA. E-mail: ZAVALIJ@binghamton.edu

Currently 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 Grin.

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 general LSQ.
• 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 (2q_exp-2q_clc) vs. 2q.
• GEOM – geometry, structural graphic, converting all crystallographic data including geometry to CIF file required by major journal. Examples: Fig.1, Fig.2, Fig.3, Fig.4, Fig.5, Fig.6, Fig.7.

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!

References:

1. 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)
2. 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)
3. 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.