CRYSTAL computer program

Measurement of Residual Stress and Strain. The displacement of the 2 -value of a particular line in a diffraction pattern from its nominal, nonstressed position gives a measure of the amount of stress retained in the crystaUites during the crystallization process. Thus metals prepared in certain ways (eg, cold rolling) have stress in their polycrystalline form. Strain is a function of peak width, but the peak shape is different than that due to crystaUite size. Usually the two properties, crystaUite size and strain, are deterrnined together by a computer program. 

Vega, A., Diez, F. and Alvarez, J.M., 1995. Programmed cooling control of a batch crystallizer. Computers and Chemical Engineering, 9, 471-476. 

N. Miyazaki, S. Okuyama. Development of finite element computer program for dislocation density analysis of bulk semiconductor single crystals during Czochralski growth. J Cryst Growth 183 S, 1998. 

To check this prediction, a number of MaxEnt charge density calculations have been performed with the computer program BUSTER [42] on a set of synthetic structure factors, obtained from a reference model density for a crystal of L-alanine at 23 K. The set of 1500 synthetic structure factors, complete up to a resolution of 0.555 A [45], was calculated from a multipolar expansion of the density, with the computer program VALRAY[ 46],... 

Information content in a powder diffraction pattern is reduced as compared to that in single crystal diffraction, due to the collapse of the three dimensional reciprocal space into a one dimensional space where the only independent variable is the scattering angle. The poorer the resolution of the diffraction method, the less the information content in the pattern (Altomare et al. 1995 David 1999). As a consequence, structure of less complex phases can be determined from power diffraction alone (fewer atoms in the asymmetric unit of the unit cell). However, refinement of the structure is not limited so seriously with resolution issues, so powder diffraction data are used in Rietveld refinement more frequently than in structure determination. Electron powder diffraction patterns can be processed and refined using public domain computer programs. The first successful applications of electron diffraction in this field were demonstrated on fairly simple structures. 

Sheldrick, G. M. (1997). SHELXL-97. A computer program for the Refinement of Crystal Structures. University of Gdttigen, Germany. 

Busing, W. R. 1981. WMIN, a computer program to model molecules and crystals in terms of potential energy functions. Report ORNL-5747. Oak Ridge National Laboratory, Oak Ridge, TN. 

With this data, the computer program is capable of predicting the operation of a hemihydrate - dihydrate crystallizer installation. 

Main, P, Fiske, S. J., Hull, S. E., Lessinger, L., Germain, G., Declercq, J. P. and Woohson, M.M. (1980). MULTAN80 a System of Computer Programs for the Automatic Solution of Crystal Structures from X-ray Diffraction Data. Universities of York and Louvain. 

These are invariant to translation and rotation of a stereomodel. Most experimental chemists are familiar with internal coordinates from crystal structure analyses and the employment of molecular modelling computer programs. With regard to fundamental concepts of stereochemistry, internal coordinates are of prime importance as they allow clear definitions of terms to be formulated. ... 

Finally, it could be asked why it is so important to properly identify stereogenic centers and prefer them to helical units The main practical reason is that most molecules, when realistically described, e.g., by a crystal structure, contain numerous helical units and it is exceedingly difficult, particularly with a computer program, to sort out those that are invariant to physical conditions (see Section 1.1.1.). In general, it is advisable to base specification of stereogenic units on constitutional or configurational distinctions of ligands, as these are normally less affected by external conditions than conformational properties. 

When a single crystal of a solid can be produced. X-ray diffraction provides an accurate, definitive structure, with bond lengths determined to tenths of a picometre. In recent years, the technique has been transformed from a very slow method reserved only for the most special structures, to a method of almost routine analysis with modern machines, suites of computer programs and fast computers are used to solve several crystal structures per week. 

Homology modelling is not an exact technique. Especially, when the extent of sequence homology (exact matches and matches between amino acid residues of similar property, e.g. hydrophobic, polar, acidic, basic) is low, then more attention will be paid to structural rather than sequence similarities and to prediction of structure for unmatched sequences. In such cases, and always when there is no crystal structure of a member of the family to provide a template, then total reliance has to be placed on the experience of the investigator or in one of the many computer programs now available. The principal methods have been reviewed by Sternberg (1986) and Blundell et al. (1987a). 

The complexity and volume of. available diffraction data requires that other than manual tediniques be used to match unknown to known spectra. Available computer programs have indeed simplified the problem of identifying an unknown substance (Refs 9,15,16,21 22). The work of Abel and Kemmey (Ref 16) in this area is worthy of note. Data taken from this report is presented as Table 4. The authors use values of 26 (<90°) to identify phase location instead of values of d in A. Major computer programs of this type endeavor to identify the crystal structure of an. unknown and cite a general factor of certainty to support the credibility of the analysis interpretation... 

Entirely general analytical expressions for the matrix elements of equation (4) have been listed for the d-orbital case for an almost arbitrary assembly of charges surrounding a metal atom.5,38 They are reproduced in Appendix 1. By implementing these expressions as a computer program the problem of calculating the d-orbital energies in the crystal field model for any ordinary stereochemistry is made trivial. 

---