X-ray diffraction, crystal structures

Guss, J. M., et al. (1988). Phase determination by multiple-wavelength x-ray diffraction crystal structure of a basic blue copper protein from cucumbers. Science 241, 806-811. 

The X-ray diffraction crystal structure of another copper dimer showed a distance between ligand planes of 2.91 to 3.31 A, an intramolecular Cu-Cu distance of 6.01 A and an intermolecular Cu-Cu distance of 10.209 A.32 Calculation of the Cu-Cu distance based on the relative intensity of the half-field transition gave r = 5.88 A. 

Figure 5. X-ray diffraction crystal structure results on 19-norandrostenediol (left) and 7-a-methyl-19-norandrostenediol (right)...

Many X-ray diffraction crystal structures of solid phenol adducts have been published and can be found in the CSD database. Several are given in Chapter 2 of the present volume. The reader can search in the CSD for either well-defined hydrogen-bonded complexes or perform a statistical survey of ArOH- - -B contacts. Examples of the first search are ... 

Fig. 2. Compound formation in the alkali halide/rare-earth trihalide systems (chlorides and bromides) crystal structure known, see tables I and II (AjREXs tyPe compounds with A = K, Rb RE - La-Dy X = Cl, Br are isotypic with K2PTCI5, see G. Meyer and E. Hiittl, Z. Anorg. Allgem. (1983)) O observed in the phase diagram phase investigated by x-ray diffraction, crystal structure not known so far - not observed in the phase diagram no entry means that the respective phase diagram was not investigated.

Subsequent to the initial report of enhanced vapor transport of [Ba(tmhd)2]x by addition of NH3 to the carrier gas, it was discovered that an isolable compound is formed between these two species (equation 40). The X-ray diffraction crystal structure of [Ba(tmhd)2(NH3)2]2 indicated it to be a highly symmetric dimer (Figure 10). The localized geometry around the eight-coordinate barium atoms is nearly perfectly square-antiprismatic. The coordinated ammonia is not retained upon vapor transport. Thus, in all probability, it is the primary purpose of the added NH3(g) to break up [Ba(tmhd)2]x from the solid and transport it as [Ba(tmhd)2(NH3)2]2, or some other comparably lowered nuclearity species, in the vapor phase. 

Asterisk indicates reference giving x-ray diffraction crystal structure information. 

To illustrate how the speed of the computer and the efficiency of the program affect the use of a computer in doing calculations, consider the following personal example. This author has written programs to solve X-ray-diffraction crystal-structure problems using older forms of BASIC on what today is considered slow, ... 

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