how it is possible to either atomic or ‘operation to obtain Since crystals are bby periodic functions fate coefficients and proved most useful ‘mathematician theoretical im- arising in science es can be written 2s cos 2(nx) Ba2a(nx) (8.33) (834 x is a fraction of = Fourterm cosine ap- 2=(5x) (635 and their sum, the the constant terme value of the series terms give 2 far provement, and by FOURIER SYNTHESES 207 sacar eee PSS @ Pens Vocos Size AN 5 ol " 8.8. (a) A periodic step function. (b)-(e) Graphs of the first four terms of the = series representing (a). (f) Sum of terms represented by (b)-{e) as an oximation to the function, tion to be fitted is ceritrosymmetric, that is, f(x) = f(~x), and the cosine tion has this property. If the function in Fig. 8.84 were modified so as Aestroy the center of symmetry, the series representing it would include terms as well as cosine terms.” tis often convenient to represent the Fourier series in exponential form. an appropriate substitution in Eq. 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[Eestomary to contour Beat electron density. ‘toms appearing as For preliminary Se chosen arbitrarily, t0 use Eq. (9.22) 10 [Be electrons per cubic Geawings of organic fet 2e/A°. Occasion- BejA’, but early in a Ipesks without being contoured at more [= seasonable number. involves the use of produced by the ‘contours are being finer interval than Sesually also contain sy and attempt to resented as a list in [B= process of reading select from a larger his is generally easy Some sort of “three. filding and other Sees Ya Desa he contours of the fn some way that onal contour map expensive than glass ponbreakable nature =o or fr map, generally =a an interactive moved, studied, and ‘h displays falls, Eaithough contours on of complex struc asymmetric unit, it ft see the whole of FOURIER SYNTHESIS 237 Figure 9.1. Photograph of a threo-dimensional electron density map of potassium benzyl penicillin, showing the use of stacked plastic sheets to represent sections. (From D. Crowfoot, C. W. Bunn, B. W. Rogers-Low, and A. Turner-Jones, in The Chemistry of Penicillin, H. T. Clarke, J. R. Johnson, and R, Robinson, Eds. Princeton University Press, Princeton, NJ, 1949, p, 327. Reproduced by per mission). single molecule. This can be done by performing the symmetry operations of the space group on the output in hand. For example, if a P2, map were calculated over a block 1%} 1 with the sections perpendicular to the b axis, the sections with y=3—> 1 would be just those with y= 0—>} rotated 180? in their plane, that is, about the 2-fold screw that passes through x z=4 (Fig. 9.3). On the other hand, if the sections cut the a axis, the operations are a little more complicated. The section x, y= 04, z is transformed by the screw at x to one running z=1-+0 (Fig. 9.4). The x and y coordinates are no problem, correspond. ing as they do to a simple translation and an interchange of sections on either side of x= 4. The change in direction along the z axis resulting from the rotation of the section parallel to the 2-fold screw is equivalent to turning the page over and recontouring it from behind. 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