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  • International Union of Crystallography (IUCr)  (2,736)
  • 1965-1969  (2,736)
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  • 1
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 119-128 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The theoretical basis and the experimental procedures of the Pendellösung method are described. Structure factors |Fg| can be determined on the absolute scale by measuring the fringe spacing Λg on the diffraction topographs and the angles involved in a geometrical factor Φg. The experimental results so far obtained on Si, Ge and α-quartz are briefly reviewed in comparison with the results obtained by other methods. Effects of absorption and of lattice distortions are estimated to be of about 0.1%. The errors in measuring Λg are less than 0.1% in favourable cases. At present, the accuracy in |Fg| is limited by the difficulty in determining Φg accurately. It is about 1%. The ratio of structure factors can be determined with an accuracy of about 0.1% by taking the ratio of the fringe spacings. The following examples are described: (i) |Fhk, l|/|Fhk,_{{\bar l}}| of a α-quartz, (ii) the ratio of |Fg| of Si at low and room temperatures and (iii) |Fg|/|F0| of Si. Through the experiment (ii), the increase of the Debye temperature at low temperatures (∼ 40°K) was confirmed. In experiment (iii), the Pendellösung fringes and X-ray interferometry fringes are used, whose spacings are proportional to |Fg| and |F0|, respectively. Since |F0| is essentially the total charge Z in the unit cell, the |Fg| value determined by this method is the truly absolute value.
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  • 2
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 129-134 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In order to obtain accurate data on structure factors from electron diffraction data, it is necessary to take into account the inevitable n-beam dynamical diffraction effects. The comparison of intensity values from detailed computer calculations with observed intensities from perfect crystals is reviewed for the cases of convergent beam diffraction patterns from MgO crystals of uniform thickness and of dark-field images of wedge-shaped crystals of silicon. An analysis of the sources of error in each case suggests that it may be possible to derive structure factor values with an accuracy of better than one per cent. The method, recently proposed by Watanabe et al. [Acta Cryst. (1968). A24, 249] for deriving structure factors from the values of accelerating voltages for which some Kikuchi lines disappear, is reviewed and possible sources of error are examined.
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  • 3
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 140-142 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The problem of estimating the extinction factor by use of polarized X-rays has been re-examined in the light of the theory of X-ray diffraction in real crystals developed recently by Zachariasen. Expressions are given for deriving the extinction-free structure factors in terms of the observed integrated intensities for perpendicular and parallel polarizations. A simple attachment to a diffractometer for analysing the polarization of the diffracted beam is described. Measurements on quartz are presented; the extinction-free structure factors so obtained are in excellent agreement with Zachariasen's calculated values based on new f curves.
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  • 4
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 276-276 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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  • 5
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 302-303 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A precise X-ray determination of the lattice constants of ruthenium dioxide, RuO2, has been made in the temperature range 30° to 702°C using a Unicam 19 cm high-temperature powder camera. It has been observed that the c parameter decreases with increasing temperature as in the case of FeF2 and CrO2 which also have a ruffle-type structure.
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  • 6
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 329-331 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is shown that the real one-dimensional irreducible representations of a crystallographic point group induce the magnetic symmetry groups associated with the point group and also give the number of independent non-vanishing constants required to describe any magnetic property for the induced magnetic symmetry groups.
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  • 7
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 335-338 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A new method of correction of X-ray powder diffraction line profiles by deconvolution is being developed. The convolution equation, representing the phenomenon of deformation of a true diffraction line profile, is approached with the help of a quadrature formula by a system of linear equations. The bad conditioning of this system has led to the use of a stabilization method enabling one to obtain a result converging to the true solution which satisfies the physical phenomenon. The quadrature formulae which are used are described. This method has been programmed in Fortran II for the IBM 1620.
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  • 8
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 484-486 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The contribution of the thermal diffuse scattering to the measured X-ray intensities of cubic powder patterns is calculated without making the approximation that T ≥ Θ. Correction curves are given which are valid at all temperatures.
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  • 9
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 493-493 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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  • 10
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 400-400 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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  • 11
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 407-411 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The X-ray a-axis Laue photographs of single crystals of cadmium iodide grown from solution sometimes show closed rings of various shapes, viz. hexagonal, trigonal, etc. and of various sizes, corresponding to each X-ray reflection. They have been satisfactory explained in terms of the formation of more than two tilt boundaries of dislocations during crystal growth. The boundaries result from a vertical alignment of triple nodes of dislocations created by simultaneous slip along close-packed directions. In most cases the slip is confined to the basal planes and occurs at regular intervals.
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  • 12
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 427-434 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Expressions which enable data to be `corrected' for twinning are examined. If the volume ratio of the twin individuals is known, structure factors may be calculated and used in the normal way. Particular care must, however, be taken with weighting. For least-squares refinement or for comparing observed and calculated intensities, overlapped data can be used directly in the normal Kennicott procedure which initially requires a knowledge of the volume ratio, but can refine it. Alternatively the data can be modified in such a way that calculations are independent of the volume ratio. All three methods have been successfully applied to overlapped data from Para Red (1-p-nitrobenzeneazo-2-naphthol).
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  • 13
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 455-459 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is argued that magnetic structures are likely to be found which will most fruitfully be explained with the aid of non-crystallographic magnetic point groups. The point groups are classified into families of `halving subgroups' and it is shown diagrammatically, with the aid of representation theory, how non-crystallographic Shubnikov groups can be constructed.
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  • 14
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 165-173 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Objective estimation of the error (σFmeas) in each structure factor (Fmeas), by a procedure such as that outlined in Acta Cryst. (1964). 17, 1327, allows the indicator \cal uα = [Σ (Δ2Fmeas/σ2Fmeas) ÷ χ2m − n,α]1/2 to be evaluated, where ΔFmeas = |Fmeas| − |Fcalc|, χ2m − n,α is given by the χ2 distribution at the α-significance level, and the model for which ΣΔ2Fmeas is minimized contains m independent Fmeas and n variables. The sensitivity of \cal uα to errors in Fmeas is examined under both real and hypothetical conditions. For the real case, the range in \cal u0.01 for eight recently measured inorganic crystals indicates the average minimum residual error in σFmeas to be about 1%, the maximum error to be about 21%. The hypothetical case is considered by propagating several types of error to a set of 772 independent Fmeas corresponding to a model consisting of 10 independent atoms undergoing isotropic thermal vibration. The indicator \cal u0.01 detects a systematic intensity error at a level in which the maximum intensity error in 97% of the data reaches 5%. Long term drift in the experiment is indicated with considerable sensitivity by \cal u0.01. Systematic error as a function of scattering angle is detectable only if the σFmeas contain a component due to the suspected error.
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  • 15
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 180-186 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The excellent agreement often obtained in least-squares refinement of X-ray data with the free-atom form factor model suggests that deviations from sphericity are small. However, the resulting parameters are affected by bonding effects to a small but significant extent. In the present paper, errors in Fcalc are defined as differences between the free-atom structure factors calculated with the true atomic parameters and those which would be obtained from an exact description of the electron density. An experimental measure of these errors can be obtained from the parameters determined independently by neutron diffraction. The structure factor errors for s-triazine and α-deutero-oxalic acid dideuterate are analysed and contrasted with errors in form factors resulting from neglect of overlap density, prepared state and orbital contraction. The theoretical curves indicate that deviations from the free-atom model persist at values of sin θ/λ larger than 0.6 Å−1. Improved models for molecular scattering based on valence bond and molecular orbital theories respectively, are discussed. The importance of errors in neutron scattering lengths is demonstrated by least-squares refinements of α-deutero-oxalic acid with various values of bD. Good agreement between Fobs and Fcalc is obtained at the expense of systematic deviations in the deuteron temperature factors. Finally a summary is given of the errors in X-ray parameters obtained by least-squares adjustment with the free-atom model.
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  • 16
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 194-206 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A number of crystal structures have been precisely analyzed by both X-ray and neutron diffraction. Comparison between the results can lead to some understanding of the type and magnitude of error present in one or both methods. We discuss here the nature of systematic error in crystallographic experiments and in crystal structure refinement models. Statistical methods are presented for testing the significance of the difference between the parameters derived in two crystallographic experiments. These methods are applied to existing neutron and X-ray diffraction data on oxalic acid dihydrate, hydroxyapatite, s-triazine, potassium hydrogen diaspirinate and methylglyoxal bisguanylhydrazone. These tests show that there are strong systematic differences in thermal parameters for heavy atoms and in all parameters for hydrogen atoms. Differences in positional parameters for heavy atoms are marginal. The pattern of results strongly suggests that the differences between neutron and X-ray experiments have some physical bases rather than being due entirely to systematic error in one or both experiments. The results may also be interpreted as indicating that both position parameters and root-mean-square amplitudes of vibration may with care be determined to a precision of 0.001 Å in structures with a moderate number of atoms in the asymmetric unit.
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  • 17
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 640-640 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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  • 18
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 642-642 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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  • 19
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 304-305 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The measured structure factors for KCl at 300°K, including corrections due to the thermal diffuse scattering and dispersion, are given. The absolute scale of the structure factors has been obtained by a direct intensity measurement of the primary X-ray beam with use of both Cu Kα and Mo Kα radiation. The Debye–Waller factors and the ionic radii derived from the measured structure factors are 2.08 ± 0.05 Å2, 2.06 ± 0.05 Å2, 1.45 ± 0.07 Å and 1.70 ± 0.07 Å for K+ and Cl−, respectively. The calculations of the radial coefficients of the cubic harmonic expansion for K+ and Cl− indicate that these ions are almost exactly spherically symmetric.
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  • 20
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 319-329 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The first order thermal diffuse scattering contribution to integrated Bragg scattering intensities for monatomic, crystalline lattices has been analytically evaluated. Parallel arguments for evaluation of the integrated Bragg intensity and the integrated thermal diffuse scattering intensity are developed for a general diffractometer intensity scan. The resulting general expressions are reduced to a simplified form for several situations. In particular, the two standard integrated intensity scans, an ω-scan and an ω/2θ-scan, are considered. Comparison is made between the results of this calculation and previously published calculations, as well as with recently published experimental measurements of thermal diffuse scattering effects. The variation of the thermal diffuse scattering contributions to the measured intensity is discussed through consideration of a dimensionless parameter, which is independent of both temperature and the diffracting material. This parameter depends only on the experimental constants relating to the intensity measurement and is examined as a function of the detection window size, the scan width and type, and the diffraction angle. It is found, for the situations considered, that the ratio of the thermal diffuse scattering to the Bragg scattering tends to show a pronounced maximum in the intermediate-high angle region (60 ° ≲ 0 ≲ 80 °).
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  • 21
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 642-642 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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  • 22
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 650-658 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Using Takagi's theory of X-ray diffraction by a perfect crystal and the general theory of differential equations, a solution of Takagi's equations is given in the form of a linear combination of two unit vectors of the vectorial space formed by the solutions of these equations. The amplitude distribution inside the crystal is then the sum of two terms, each term being the convolution of a function depending on the amplitude distribution on the incident surface and one of the two principal solutions of Takagi's equation which are Hankel functions of the first and second kind, H1o and H2o. This gives an extension of the notion of wavefields since this calculation can be done for any kind of incident wave on the entrance surface. It is shown that these two `generalized wavefields' present anomalous absorption. In the case of an incident plane wave or an incident spherical wave, these `generalized wavefields' become identical with the usual wavefields of the dynamical theory.
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  • 23
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    Acta crystallographica 25 (1969), S. 714-715 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An accurate neutron diffraction study of a nickel powder sample has been carried out at three different wavelengths. Excellent agreement was found between the data obtained at the various wavelengths and a least-squares refinement gave a value for the Debye–Waller temperature factor, BNi, of 0.426 (± 0.009) Å2 at room temperature (295°K).
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  • 24
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 718-718 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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  • 25
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    Acta crystallographica 25 (1969), S. 395-396 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An expression is obtained for the spherically averaged acoustic phonon polarization and velocity factor found in theories of 1-phonon thermal diffuse scattering that is valid for all real cubic crystals and easy to evaluate numerically. A comparison with the usual approximate form shows appreciable discrepancies for very anisotropic materials.
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  • 26
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 397-398 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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  • 27
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    Acta crystallographica 25 (1969), S. 399-399 
    ISSN: 1600-5724
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  • 28
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    Acta crystallographica 25 (1969), S. 716-717 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Certain commonly used data-rejection procedures can cause specific patterns of prominent spurious peaks and holes in electron density maps.
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  • 29
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    Acta crystallographica 25 (1969), S. 719-731 
    ISSN: 1600-5724
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  • 30
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    Acta crystallographica 25 (1969), S. 526-530 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An extension of Bertaut's macroscopic theory of magnetic and magnetoelectric couplings is presented. The components of electric and magnetic moments and the stress tensor are classified according to the irreducible representations of the crystal's magnetic group; couplings are possible only within a representation.
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  • 31
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    Acta crystallographica 25 (1969), S. 547-550 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A new method for obtaining the resolution function for a triple-axis neutron spectrometer is described, involving a combination of direct measurement and analytical calculation. All factors which contribute to the finite resolution of the instrument may be taken into account, and Gaussian or experimentally determined probability distributions may be used. The application to the study of the dispersion relation for excitations in a crystal is outlined.
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  • 32
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    Acta crystallographica 25 (1969), S. 551-552 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Probability trees and difference equations relating adjacent layers are given for C and CC faults in h.c.p. crystals and H faults in f.c.c. crystals.
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  • 33
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    Acta crystallographica 25 (1969), S. 588-588 
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  • 34
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    Acta crystallographica 25 (1969), S. 588-588 
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  • 35
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    Acta crystallographica 25 (1969), S. 595-602 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Transmission Kikuchi line patterns from wedge-shaped crystals of natural spinel have been studied. Especially near line intersections, extensive contrast anomalies attributable to multiple-beam interactions were observed, such as enhanced and diminished line segments, split lines and line segments which can not be indexed as ordinary Kikuchi lines. Several effects sometimes combine to form extensive patterns related to the Kikuchi envelope. The observed patterns are compared with calculated line contrast using several interacting beams. Most of the effects can be explained through three interacting beams; hence, three-beam effects in Kikuchi patterns are discussed in some detail. General rules for the dependence of contrast anomalies on signs and sizes of the Fourier potentials are derived. It is pointed out that, because of the wide range of diffraction conditions recorded in one exposure and the elimination of thickness-dependent oscillations, Kikuchi patterns give a very useful picture of the angular extent of the most important dynamic interactions. Applications of the results in connection with other diffraction techniques are discussed.
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  • 36
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    Acta crystallographica 25 (1969), S. 631-633 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Small single crystals of zinc of 99.99% purity were grown from the vapour at a temperature slightly less than the melting point. The dislocation structure of these crystallites was studied by thermal etching, which occurs when the crystals are cooled from the growth temperature to 10 to 15°C below the melting point in a few minutes. Various types of etch figures were observed and the mechanisms of their formation are discussed. It seems, on the basis of the available evidence, that the etch figures correspond to dislocations.
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  • 37
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    Acta crystallographica 25 (1969), S. 641-641 
    ISSN: 1600-5724
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    Acta crystallographica 25 (1969), S. 643-650 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: X-ray diffraction patterns from a polycrystalline material or a small distorted crystal do not always contain enough information for the determination of the (average) geometry and the degree of distortion of the crystal(s). To avoid the consequent difficulties in the interpretation of diffraction patterns from such small distorted crystals the author introduces for the material the average lattice function \cal P(x), that is, a repartition function. When the diffraction spots from the material can be measured separately, the \cal P(x) function belonging to that material has certain special properties. For that case the average coherently scattering region can be defined in terms of \cal P(x). It is shown that the intensity distribution in such a diffraction spot can be described with the aid of the product of C(x) and φ (x, Δx), where C(x) is the average form function of the coherently scattering regions, φ (xm, Δx), the special value of φ (x, Δx), is one peak of the quasiperiodic function \cal P(x) around the mth lattice point, xm, of the average lattice. The vector x represents the distance between two arbitrary unit cells in the structure; Δx = x−xm. Consequently the line profiles in a powder diffraction pattern can be described with the aid of C(t). φ(tm, L), the product of the projections of C(x) and φ (xm, Δx) on the perpendicular to the reflecting planes; L, t and tm are the projections of Δx, x and xm respectively. It is shown that the condition φ(tm, L) = 0 for |L| ≥ ½d (d is the interplanar spacing) holds when the diffraction lines can be measured separately. A criterion for the applicability of the Warren-Averbach method is given.
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  • 39
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    Acta crystallographica 25 (1969), S. 682-693 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The X-ray scattering amplitude of a crystal containing isolated imperfections is expressed in terms of the Fourier transform of the atomic displacement vectors. The amplitude contains only the local properties of the imperfections which are `seen' by the incident beam of a finite size. Disruption of the Borrmann transmitted (or diffracted) beam, narrowing of the dynamical diffraction range and `diffuse' scattering caused by dynamically diffracted X-rays are some of the results obtained from the calculated amplitude. Black, white and black-white images in topographs are explained by the present theory. Image contrast is also discussed in terms of the thickness of the crystal.
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  • 40
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    Acta crystallographica 25 (1969), S. 388-388 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Attention is drawn to phase relations of reflexions in tetragonal space groups missing from International Tables for X-ray Crystallography.
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  • 41
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    Acta crystallographica 25 (1969), S. 1-3 
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  • 42
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    Acta crystallographica 25 (1969), S. 12-29 
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    Notes: The practical significance of accurate structure factors F(S) is discussed and illustrated in terms of different sorts of detailed structural information that becomes accessible when accurate estimates of F(S) are available and analysed appropriately. The common and contrasting features of X-ray and neutron F(S) (of non-magnetic systems) are considered. Structure factor formalism is reviewed to show the simplifications that are implicit in the formalism normally adopted for operational data-treatment. Limitations in the normal formalism introduced by the `spherical atom' approximation and the Gaussian ellipsoid harmonic rectilinear vibration approximation are shown with reference to the generalized formalism which avoids these constraints. The use of the generalized formalism for studying electron distribution aspects of covalent bonding in diamond structures and anharmonic aspects of anionic motions in fluorite structures is considered in detail. The difficulties of making reliable judgements on the probable real accuracy of F(S)-estimates by referring them to `spherical atom' models are illustrated in terms of different sets of F(S) data reported for MgO. The results of applying a variety of such models to the various data sets are discussed. The limitations of conventional Gaussian vibration formalism for extended studies (by either X-rays or neutrons, or both) of organic systems possessing appreciable librational behaviour are illustrated in terms of the generalized (neutron) formalism of F(S) that is needed to take a proper account of libration in cubic hexamethylenetetramine (HMT). It is shown that limitations of the conventional formalism are such that no simple `libration correction' is strictly applicable to the atomic positional parameters of HMT as determined viathe normal structure factor formalism.
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  • 43
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    Acta crystallographica 25 (1969), S. 173-180 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Specimen-dependent properties of real crystals which influence the accuracy of intensity measurement are size, shape, homogeneity, stability and environment. Variations of any of these will affect the corrections necessary to allow for absorption and extinction in a given experimental measurement; these in turn will affect the evaluation of the absolute intensity, and the two principal tests for internal and external consistency, namely variation within any form {hkl}, and variation of mean values I{hkl} between different specimens. They may also affect the relative values of I{hkl} within one data set, leading for example to spurious anharmonicity in the temperature factors derived for an ellipsoidal crystal. Examples of practical solutions of actual problems involve waxes instead of glues for crystal mounting, miniature films or intensifying screens for use in unstable situations or with very small crystals, integrated oscillation photographs for intensity measurements from poor specimens, rotation photographs for high symmetry crystals, the use of Laue photographs for the detection of order-disorder phenomena, and the incorporation of an iron-55 source in an automated diffractometer to provide an internal standard for intensity measurements.
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  • 44
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    Acta crystallographica 25 (1969), S. 217-222 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The eventual objective of powder intensity measurements, in the present context, is to obtain absolute integrated Bragg intensities from specimens which are ideal with respect to all parameters such as extinction, preferred orientation, etc. At present, the Project has been limited to a comparison of X-ray techniques on a number of samples of carbonyl process nickel which are known to be non-ideal, but which were determined by actual measurement to yield identical integrated intensities using Cu Kα radiation. Eleven samples have been measured in ten laboratories and six of these have been standardized by measurement of the incident beam. The results show that integrated intensities may not be relied on to better than 5%, even on a relative basis. It appears that, at the present time, the techniques for making an accurate measurement of the incident beam may be more reliable than those for measuring relative intensities.
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  • 45
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    Acta crystallographica 25 (1969), S. 243-248 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A survey is made of X-ray powder work which has been done since 1960 to obtain information on electron states and electron charge distributions. The investigations are classified into three groups, depending upon there aims. Then the following three subjects are described: electron state of metallic nitrides, especially of Fe4N, deformation of charge cloud in ionic crystals and comparison of measurements on MgO.
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  • 46
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    Acta crystallographica 25 (1969), S. 363-367 
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    Notes: Space groups having the same translation subgroup and the same point group form an Abelian finite group. This property is used to simplify the construction of space groups. The case of magnetic groups is examined too, and the results are interpreted in Fourier space.
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  • 47
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    Acta crystallographica 25 (1969), S. 374-375 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A simple calculation shows that the experimentally determined electron density in the bifluoride ion is not incompatible with a theoretical model having a charge of + ½ on the hydrogen atom, as was previously believed.
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  • 48
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    Acta crystallographica 25 (1969), S. 387-388 
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    Notes: The triple fault in f.c.c. and the double fault in h.c.p. crystals are stacking faults of the type in which changes in sites of unit layers occur only at faults. The diffraction theory of the latter fault is dealt with on the basis of the matrix method.
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  • 49
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    Acta crystallographica 25 (1969), S. 393-394 
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    Notes: Strong minima in the rotation diagram about the 550 Bragg reflection from the (110) surface of tungsten are interpreted as being due to the excitation of forward diffracted Laue reflections having low index and large wave amplitude. The orientations of these minima correspond to the geometry for the excitation of the three beam case.
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    Acta crystallographica 25 (1969), S. 309-318 
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    Notes: A general theory is proposed for the diffraction line profiles of powders of close-packed crystals containing stacking faults. It covers two theories; one is the Gevers theory which combines the `growth fault' with s (Reichweite) = 2 and the `single deformation fault' in h.c.p., and the other the theory of the 'extended growth fault' with s = 2. The anomalies in the line profiles of nearly h.c.p. and nearly f.c.c. powders, i. e. peak displacement, broadening, and asymmetry, are expressed as functions of stacking fault probabilities. The conclusion is as follows. Although the Gevers–Warren theory, which is being widely used for interpreting experimental results, is useful from the practical point of view, the fault probabilities obtained by use of this theory should only be taken as very rough estimates.
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    Acta crystallographica 25 (1969), S. 373-374 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Two X-ray methods are given for studying crystals grown mainly in one direction. The first is based on Laue photographs; the second on the diffractometer. Twist of the crystals, small misorientations and axial screw dislocations can be detected.
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    Acta crystallographica 25 (1969), S. 385-386 
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    Notes: The Patterson method is applied to the determination of layer sequences in polytypes with close-packed structures and a Table is given which shows the relationship between the Zhdanov symbol and a set of quantities which are directly available from observed intensities.
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    Acta crystallographica 25 (1969), S. 389-391 
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    Notes: The Mössbauer spectrum of ilvaite has been measured at room temperature, and indicates the presence of both high-spin ferrous and ferric iron. Two distinguishable ferrous sites are detected, with the proportion of Fe2+ ions differing by about 20%. The ferric site is highly distorted.
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    Acta crystallographica 25 (1969), S. 396-397 
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    Notes: A method is suggested for obtaining a Patterson map which contains only vectors related to the atom giving rise to anomalous scattering. This map gives directly the position of the anomalous atom, and can be used in the first stage of the method suggested by Singh & Ramaseshan (1968) for the solution of the phase problem in neutron diffraction.
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    Acta crystallographica 25 (1969), S. 76-81 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Crystallographers have enjoyed a freedom of access to computers that cannot continue. In spite of widespread pressures to automate experiments, computers are not a substitute for proper experimental technique. As a group, crystallographers are remarkably naive not only regarding the evaluation or comparison of the experimental and computational techniques which they employ, but also regarding the actual cost and value of their efforts. Some concerted thought, effort and self-education must be undertaken soon lest extravagance endanger future support.
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    Acta crystallographica 25 (1969), S. 508-514 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The principles established for periodic objects in parts I and II are extended to non-periodic objects. The basis for the extension lies in the possibility of introducing a virtual lattice, which can be treated as in parts I and II when working with a primary wave field that has zero amplitude outside a given spatial region. Thus it becomes possible to form an image without the use of a lens in a manner similar to holography but based on different principles. A reference wave (as used in holography) is not required. The new principle can be applied in a number of variations, some of which are discussed.
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    Acta crystallographica 25 (1969), S. 471-475 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The diffraction pattern for a double hexagonal close-packed crystal containing deformation stacking faults is derived under the assumption that the crystal is infinite in size with faults covering entire basal planes and distributed at random. It is found that such faulting broadens only reflexions with H − K ≠ 0 mod. 3, L = 0 mod. 4, 1 mod. 4, 2 mod. 4, and 3 mod. 4. The broadening is equal and symmetrical without any shift in the position of the peaks.
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    Acta crystallographica 25 (1969), S. 584-585 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The covariance of a Fourier sine coefficient with a Fourier cosine coefficient takes three different forms, depending on whether the order of the sine coefficient is less than, equal to, or greater than that of the cosine coefficient. Explicit formulae are given.
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    Acta crystallographica 25 (1969), S. 584-584 
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    Notes: A single crystal of molybdenum trioxide bombarded by an intense beam of electrons in an electron microscope developed a new internal structure showing localized fringe patterns in different parts. The phenomenon is explained as being the result of recrystallization of MoO3 up to only a certain depth in the crystal. The fringe pattern is a rotation moiré fringe pattern resulting from a slight misorientation. This interpretation is confirmed by selected area diffraction patterns.
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    Acta crystallographica 25 (1969), S. 587-588 
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    Acta crystallographica 25 (1969), S. 543-547 
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    Notes: The Fourier transform of a symmetric atom group that is sampled asymmetrically by the reciprocal lattice may be deduced by inspection of the weighted reciprocal lattice. The symmetry of the atom group impresses a pseudo-symmetry on the weighted reciprocal lattice. Superposition of the pseudo-symmetric parts of the lattice gives an increased sampling of the whole Fourier transform, permits recognition of maxima and nodes, and hence provides phase information.
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    Acta crystallographica 25 (1969), S. 564-568 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The X-ray (1.54 Å) scattering coefficient per unit solid angle, per unit thickness of sample has been measured for water in the forward direction. It is about eight per cent greater than the value given by density fluctuation theory. Double scattering is calculated and shown to contribute a six per cent excess flux in the forward direction in our geometry. In addition, short wavelength continuum X-rays slightly increase the measured scattering coefficient. After these corrections theory and experiment are in good agreement. The double scattered flux is sensitive to certain parameters of the diffractometer geometry. It is argued that water is not a desirable reference standard for absolute intensity calibrations.
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    Acta crystallographica 25 (1969), S. 615-621 
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    Notes: The correction of measured integrated Bragg intensities for first-order thermal diffuse scattering was considered in an earlier paper [Cooper & Rouse, Acta Cryst. (1968). A24, 405] using an approximate method, valid for pseudo-isotropic materials. A method is now derived for the evaluation of the correction for a crystal of any symmetry, allowing for the contributions from first- and second-order scattering for X-rays or neutrons. Allowance for the effects of experimental resolution is also considered.
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    Acta crystallographica 25 (1969), S. 589-594 
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    Notes: Diffuse X-ray scattering by silicon single crystals has been detected on the film by the use of a doubly bent crystal monochromator. The intensities of one diffuse streak were measured at 83 °K and 273 °K with a scintillation counter spectrometer. With rising temperature the intensity of the diffuse streaks was increased, confirming their thermal origin. In order to examine the scattering in detail, measurements of the absolute thermal scattering power were made through a large region of the (\bar 101) reciprocal lattice plane at 293 °K. These measurements were compared with the theoretical values of the thermal scattering power, given by the theory developed by Laval, in which temperature vibrations are expressed in terms of elastic waves. The first-order term only was calculated and higher-order terms were neglected. The measurements are in semi-quantitative agreement with this theory.
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    Acta crystallographica 25 (1969), S. 621-626 
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    Notes: The structure of Sm(BrO3)3.9H2O has been solved by the neutron anomalous-dispersion method, with the use of data collected at two wavelengths. Five out of eight atoms in the asymmetric unit were located from the `anomalous difference Patterson' synthesis, and the remaining three from a Fourier synthesis. The structure is centrosymmetric, and the signs of 78% of the reflections were determined correctly from the differences in the Fobs values at the two wavelengths.
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    Acta crystallographica 25 (1969), S. 338-350 
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    Notes: The numerical method of deconvolution described in part I is applied to a study of a broadening factor of the diffractometer: the receiving slit. By considering this factor the validity of this direct method of deconvolution, which can also be applied to analytical profiles and to experimental profiles, is verified. These results are compared with those obtained with the Stokes method for the Fourier analysis of line profiles and with those obtained with the Ergun method. An experimental study shows the importance of the divergence of parallelism between the receiving slit and the beam of X-rays.
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    Acta crystallographica 25 (1969), S. 351-355 
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    Notes: The Christian–Gevers theory of X-ray diffraction from homogeneous hexagonal close-packed (h.c.p.) crystals with deformation stacking faults is extended to include the effect of segregation of solute atoms at the faults. The results show that the breadths of reflexions remain unaffected by solute segregation. The ratios of integrated intensities of reflexions with H − K ≠ 0 mod 3, L = 1 mod 2 and L = 0 mod 2 respectively are affected, but only to a small extent, that is, within the limits of possible accuracy in experimental measurements of integrated intensity.
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    Acta crystallographica 25 (1969), S. 422-426 
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    Notes: Crystals of Para Red have been studied by photographic X-ray methods. Cooling the crystals produced reversible splitting of the diffraction spots. This was traced to the use of crystals twinned by pseudo-merohedry, in association with anisotropic thermal contraction. At room temperature the twin obliquity was only 0° 22′ and the diffraction spots of the two twin individuals were not resolved.
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    Acta crystallographica 25 (1969), S. 444-450 
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    Notes: The calculation of molecular form factors from ab initio molecular electronic wavefunctions is discussed, and a scheme for application to X-ray diffraction structure analysis is given. The method is used to calculate the form factor of the NH+4 molecular ion from three accurate molecular wavefunctions, as well as for the corresponding isolated-atoms arrangement. The merits of the different form factors obtained are tested on experimental single-crystal X-ray diffraction data for NH4F. It appears that the quality of the form factor is determined by the number of centres in the wavefunction basis rather than by the wavefunction energy.
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    Acta crystallographica 25 (1969), S. 464-470 
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    Notes: A novel method of calculating the molecular position in a lattice of known dimensions is presented. The repulsive lattice energy is approximated by a sum of quadratic nonbonded interatomic potential functions and the lattice energy sum is minimized by full-matrix least squares. The convergence range from arbitrary trial models is greater than the previously used steepest descent method using (exp-6) nonbonded potentials. Greatly increased speed of convergence is also obtained because of the inclusion of off-diagonal terms and the small number of repulsive interactions which are considered. The calculated packing models are sufficiently accurate to serve as a starting point for structure factor least-squares refinement based on diffraction data.
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    Acta crystallographica 25 (1969), S. 491-492 
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 495-501 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In addition to the amplitude information, phase information can also be obtained from a generalized diffraction experiment (in spite of the inability of the detector to observe phases directly) on condition that the primary ray can be controlled in a defined way. A single diffraction pattern suffices for the determination of the phases except in the case of a centre of symmetry in real space, and the combination of at least two patterns removes this ambiguity.
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  • 73
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 518-520 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An extension of the methods of Wells (Acta Cryst. (1960). 13, 722) is described for calculating the direction cosines of incident and emergent rays for general camera geometry and for any standard setting of the crystal.
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  • 74
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 535-539 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A simple fast method is described for producing three dimensional `ball-and-stick' representations of molecules, using a digital plotter; any viewpoint at a reasonable distance away is suitable.
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  • 75
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 585-585 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Prospective authors of reanalyses of inter-laboratory single-crystal intensity projects are urged to contact members of these projects for access to the available unpublished information generated by the projects.
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  • 76
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 67-76 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The possible sources of error which arise from mechanical and electronic design features are discussed. The need for self-checking procedure for off-line operation and the advisability of an automatic restart procedure after fortuitous stoppage is stressed. Various features of mechanical design are dealt with in relation to physical stability. In particular, the need for careful expert alignment procedures is pointed out. It is suggested that this aspect rightly belongs in the hands of the manufacturer rather than of the user. Comments on the essential features in the design of goniometer heads are given and the design for a special `orientation inverter' head particularly suitable for quarter-circle Eulerian cradle diffractometers is described.
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  • 77
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 102-102 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A theoretical extinction correction for structure factors is given.
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  • 78
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 109-110 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Errors are considered which arise when structure factors are measured on perfect crystals. These include long wavelength harmonics in the incident radiation, TDS, and absorption effects.
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  • 79
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 143-152 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The experimental determination of the transmission surface, which represents an approximation to the transmission of X-rays in crystals, is described. Experimental transmission surfaces are compared with values calculated from the crystal shape. Also structural parameters of some crystal structures obtained from data with and without experimental absorption correction are compared.
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  • 80
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 161-164 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The problems are reviewed which must be solved when structure factor data are collected by a series of contiguous small oscillation angle photographs without a layer line screen and the films are processed by automatic computer-linked microdensitometers. Systems are then discussed in which the film is replaced by a direct reading electronic area or coordinate detector.
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  • 81
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 708-710 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: From the small-angle X-ray scattering diagrams of monodisperse dilute solutions of protein molecules or virus particles the moments of the intersect distribution function can be determined. With the aid of a set of equations it is possible to determine the shape of the particles.
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  • 82
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 712-713 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Analytic constants for atomic scattering factors for use with Cu Kα and Mo Kα radiation have been calculated for the elements of atomic numbers 1–100, based on the scattering factors of Hanson, Herman, Lea & Skillman (Acta Cryst. (1964) 17, 1040).
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  • 83
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 717-717 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A correction to Acta Cryst. (1969), A25, 264 Owing to a slip in proof correction, an error was introduced into the acknowledgment, p. 273, of the original paper (Mathieson, 1969). The necessary change in the first sentence of the relevant paragraph is `... my colleagues, Drs J. K. Mackenzie and V.W. Maslen. ..' and in the third sentence `... my Commission colleagues, Drs S. C. Abrahams and W. C. Hamilton. .. '.
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  • 84
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 370-372 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A simple method is outlined for finding the arrangement of lattice points in a lattice plane of given Miller indices, and for determining the stacking properties of such planes.
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  • 85
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 367-369 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A new method is presented for the extraction of the weighted periodic vector set from the Patterson function. The method depends on the determination of a generalized polynomial which approximates the Patterson function. The coefficients of this polynomial indirectly establish the weighted periodic vector set. The method is completely independent of symmetry and the resolution of the Patterson function. In practice, the value of the results obtained is indirectly limited by the number of atoms per unit cell.
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  • 86
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 450-455 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Results of X-ray powder intensity measurements and spherical harmonic expansions have been used for investigating deformations of the ions in NaCl and AgCl crystals. It is found that within the limits of experimental accuracy the ions in crystalline NaCl are spherically symmetric. Compared with free ions, the charge around Ag in AgCl has spread farther and a part of it is located inside the Cl sphere. The electron clouds inside the Ag and Cl spheres are, however, almost spherically symmetric. It has been shown that the results of recent X-ray measurements concerning the Debye–Waller coefficients of the ions in alkali halide crystals have one prominent feature: the square of the relative vibration amplitude of an individual ion, which is proportional to the ratio B/a2 (B is the Debye–Waller coefficient and a the length of the edge of the unit cell), increases when the number of electrons of its company increases. It is proposed that this dependence is mainly due to the repulsive forces between the next-nearest-neighbours.
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  • 87
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 475-481 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Calculations based on n-beam dynamical diffraction theory have shown that the intensities of rings and arcs in diffraction patterns from polycrystalline materials are strongly dependent on the experimental conditions. For arc patterns from BiOCl, calculations confirm a revised formula for the intensities from very thin crystals and indicate dependences on the distributions of orientation, thickness and bending of the crystals which are sufficient to account for the wide deviations of recent experimental results from the predictions of the primary extinction formula, based on the two-beam approximation. Inferences regarding the possible errors in electron diffraction analysis of crystal structures, especially for materials containing heavy atoms, are drawn from calculations relating to the intensities of arc patterns from AgTISe2. It is suggested that n-beam calculations should be made in order to avoid serious error in the refinement stages of a structure analysis.
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  • 88
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 488-489 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A careful consideration of thermal diffuse scattering (TDS) is necessary in comparing X-ray and neutron diffraction data from crystals of the same material, because of the errors which it can cause in the integrated Bragg intensities. It is extremely unlikely that these errors will be the same in the two cases. The use of a three-crystal spectrometer for an `elastic' neutron diffraction measurement results in only a small reduction in the TDS contribution to the integrated intensity.
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  • 89
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 493-494 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
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  • 90
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 514-516 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: KH2PO4 single crystals show high extinction for Bragg reflexions, as these crystals are nearly perfect. The extinction is, however, reversibly lowered near the phase transition point. The effect was found to be due to an elevated spread in lattice distances.
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  • 91
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 523-526 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Representational surfaces for the mean-square displacement, and the root-mean-square displacement, are derived for atomic thermal motion in the harmonic approximation. It is shown how the form of these surfaces depends on the way in which `mean-square displacement' is defined. It is concluded that to represent atomic thermal motion a different surface may be required from the second-order (ellipsoidal) surface usually presented in reports of crystal structure determinations.
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  • 92
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 539-543 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The conditions have been examined for the application of the symbolic addition procedure for the evaluation of signs of structure factors from neutron diffraction data for centrosymmetric crystals containing atoms with both positive and negative scattering factors. It is shown that this procedure can be used directly, without first deriving the squared structure factors, when the contribution of the negative scatterers to the total neutron scattering is less than 25%. Several examples of the use of this method are given. The results show that for Eh ≥ 1.5, the signs of about 95% of the reflexions are determined correctly.
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  • 93
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 333-334 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Using the method of construction of the magnetic symmetry groups already developed by the authors, the magnetic symmetry groups associated with the limiting groups have been derived. The number of constants required to describe the three magnetic properties studied for each one of the derived magnetic symmetry groups is also enumerated.
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  • 94
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    Acta crystallographica 25 (1969), S. 356-363 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Silicon crystals are deformed by a uniform temperature gradient. The two X-ray wave fields emitted from a very weakly divergent wave packet incident on these crystals have been studied separately in the symmetric Laue case, with a double crystal spectrometer. The intensities of the two wave fields and the widths of the intrinsic rocking curves have been measured for values of the thermal gradient ranging from −80°cm−1 to + 80°cm−1. The results obtained are compared with the theoretical results of Penning & Polder (1961, Philips Res. Repts. 16, 419). The agreement is very good.
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  • 95
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 1-1 
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  • 96
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 30-42 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Focusing monochromators concentrate the diffracted beams into small areas of their focal surface; they are particularly efficient for photographic intensity recording. Crystal monochromators must be capable of resolving the Kα1−Kα2 doublet to prevent the production of a doubled diffraction pattern. They therefore require monochromator crystals with a very small mosaic spread and fine or very fine focus X-ray tubes. They reflect the X-rays on the lattice planes very close to the surface. The intensity of the reflected beam depends essentially upon the condition of the crystal surface and upon the matching of the mosaic spread, the aberrations of the focusing geometry and the dimensions of the X-ray source; it depends very little upon the value of the integrated intensity calculated for the mosaic state of the monochromator material. The polarization ratio of the reflected beam is very nearly r = |cos 2θ| as for a perfect crystal. Mirrors set at an angle very close to the critical angle for the Kα radiation do not reflect the Kβ and shorter wavelength components. Absorption reduces the sharpness of the cut-off and the reflectivity near the critical angle. The intensity of the reflected beam is proportional not only to the angular aperture, but also to the reflectivity near the critical angle. The choice between crystal monochromators and mirrors depends mainly upon the size of the specimen: curved crystals give fairly convergent beams (1° to 3°), and mirrors narrow and quasi-parallel ones (2′ to 5′).
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  • 97
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 43-55 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is shown that a suitable curve fitting procedure can reduce the standard deviation of intensity measurements made with a scanning diffractometer except when the intensity is large in relation to the background level. The procedure has been implemented with an Arndt–Phillips linear diffractometer, on-line to a Ferranti Argus 312 computer. The shape of the profile which is fitted to the observed profile is learnt and continually revised. In typical cases the standard deviation of the intensity, as determined from counting statistics alone, is about 0.4–0.6 times that given by alternative methods. In addition to profile fitting, a straightforward peak-minus-background treatment is always done, and the two results are compared. This enables a large measure of internal consistency checking to be done, so that certain types of error condition can be detected. Criteria are also developed whereby the better of the two results may be chosen in each case, having regard to such parameters as the peak to background ratio and the closeness of fit accomplished in profile fitting.
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  • 98
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 502-507 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Optical diffraction experiments with the use of an inhomogeneous distribution of the primary beam as described in part I indicate that the determination of phases is still possible even under unfavourable conditions. This method has been applied to both a centric and an acentric two-dimensional lattice.
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  • 99
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 82-88 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Errors in the measurement of integrated intensity with a single-crystal diffractometer using non-monochromatic radiation are determined by: (i) the magnitude of the scan volume in reciprocal space, (ii) variation in truncation of the region around the reciprocal lattice points, (iii) incorrect determination of the background. The most accurate results are likely to be obtained by the use of suitable scanning procedure with the appropriate filters, combined with the correct estimation of aperture dimensions and their inclination.
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    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 25 (1969), S. 103-108 
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The general features, terminology, and method of the dynamical theory of X-ray diffraction are discussed, stressing the analogy with the general theory of small oscillations of a mechanical system.
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