X-ray crystallography From Wikipedia, the free encyclopedia X-ray crystallography can locate every atom in a zeolite, an aluminosilicate

wit h many important applications, such as water purification. X-ray crystallography is a method of determining the arrangement of atoms within a crystal, in which a beam of X-rays strikes a crystal and causes the beam of l ight to spread into many specific directions. From the angles and intensities of these diffracted beams, a crystallographer can produce a three-dimensional pict ure of the density of electrons within the crystal. From this electron density, the mean positions of the atoms in the crystal can be determined, as well as the ir chemical bonds, their disorder and various other information. Since many materials can form crystals such as salts, metals, minerals, semiconduc tors, as well as various inorganic, organic and biological molecules X-ray crystal lography has been fundamental in the development of many scientific fields. In i ts first decades of use, this method determined the size of atoms, the lengths a nd types of chemical bonds, and the atomic-scale differences among various mater ials, especially minerals and alloys. The method also revealed the structure and function of many biological molecules, including vitamins, drugs, proteins and nucleic acids such as DNA. X-ray crystallography is still the chief method for c haracterizing the atomic structure of new materials and in discerning materials that appear similar by other experiments. X-ray crystal structures can also acco unt for unusual electronic or elastic properties of a material, shed light on ch emical interactions and processes, or serve as the basis for designing pharmaceu ticals against diseases. In an X-ray diffraction measurement, a crystal is mounted on a goniometer and gr adually rotated while being bombarded with X-rays, producing a diffraction patte rn of regularly spaced spots known as reflections. The two-dimensional images ta ken at different rotations are converted into a three-dimensional model of the d ensity of electrons within the crystal using the mathematical method of Fourier transforms, combined with chemical data known for the sample. Poor resolution (f uzziness) or even errors may result if the crystals are too small, or not unifor m enough in their internal makeup. X-ray crystallography is related to several other methods for determining atomic structures. Similar diffraction patterns can be produced by scattering electron s or neutrons, which are likewise interpreted as a Fourier transform. If single crystals of sufficient size cannot be obtained, various other X-ray methods can be applied to obtain less detailed information; such methods include fiber diffr action, powder diffraction and small-angle X-ray scattering (SAXS). If the mater ial under investigation is only available in the form of nanocrystalline powders or suffers from poor crystallinity, the methods of electron crystallography can be applied for determining the atomic structure. For all above mentioned X-ray diffraction methods, the scattering is elastic; th e scattered X-rays have the same wavelength as the incoming X-ray. By contrast, inelastic X-ray scattering methods are useful in studying excitations of the sam ple, rather than the distribution of its atoms.[citation needed] Contents [hide] 1 History 1.1 Early scientific history of crystals and X-rays 1.2 X-ray analysis of crystals 1.3 Development from 1912 to 1920 2 Contributions to chemistry and material science 2.1 Mineralogy and metallurgy 2.2 Early organic and small biological molecules

2.3 Biological macromolecular crystallography 3 Relationship to other scattering techniques 3.1 Elastic vs. inelastic scattering 3.2 Other X-ray techniques 3.3 Electron and neutron diffraction 4 Methods 4.1 Overview of single-crystal X-ray diffraction 4.1.1 Procedure 4.1.2 Limitations 4.2 Crystallization 4.3 Data collection 4.3.1 Mounting the crystal 4.3.2 X-ray sources 4.3.3 Recording the reflections 4.4 Data analysis 4.4.1 Crystal symmetry, unit cell, and image scaling 4.4.2 Initial phasing 4.4.3 Model building and phase refinement 4.5 Deposition of the structure 5 Diffraction theory 5.1 Intuitive understanding by Bragg's law 5.2 Scattering as a Fourier transform 5.3 Friedel and Bijvoet mates 5.4 Ewald's sphere 5.5 Patterson function 5.6 Advantages of a crystal 6 See also 7 References 8 Further reading 8.1 International Tables for Crystallography 8.2 Bound collections of articles 8.3 Textbooks 8.4 Applied computational data analysis 8.5 Historical 9 External links 9.1 Tutorials 9.2 Primary databases 9.3 Derivative databases 9.4 Structural validation