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Determination and Use of Space Groups
Calculation of Structure Factors
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accuracy apply approximately atomic coordinates atomic number atomic positions atomic scattering factors Bragg calculated centre of symmetry centrosymmetrical coefficients complete considered contains contours correct corresponding crystal structure derived diffraction pattern dimensions distribution electron density equal equation equivalent points errors evaluated example expression F(hkl formulae Fourier methods Fourier series Fourier synthesis Fourier transform fundamental set give given glide planes Harker section heavy atoms implication diagram indices intensities large number lines measured mirror plane molecule non-centrosymmetrical number of atoms observed obtained optical orders of diffraction origin oxygen atoms pairs parallel parameters Patterson function Patterson peak phase angles possible practice produced projection quantities reciprocal lattice reflexions represent result Robertson screw axes shown in fig shows signs space group special positions strips structure amplitudes structure factors sulphur atoms summation symmetry elements three-dimensional tion two-dimensional two-fold axis unit cell values vector set X-ray zero