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  • Articles  (45,551)
  • Springer  (41,847)
  • International Union of Crystallography (IUCr)  (3,704)
  • 2020-2020
  • 1970-1974  (42,335)
  • 1945-1949  (3,216)
  • Chemistry and Pharmacology  (42,912)
  • Architecture, Civil Engineering, Surveying  (2,639)
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  • Articles  (45,551)
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  • 1
    Electronic Resource
    Electronic Resource
    Energy calculations for the lattice dynamics of NH4IO3 (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 518-521 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The lattice dynamics of ammonium iodate have been studied experimentally and theoretically for centre-zone phonons. The frequencies of normal modes have been measured by Raman spectroscopy. The experimental results have been used to obtain the parameters of a simplified rigid-ion model. It is shown that the strongest bonds are the linear I-O and N-H covalent interactions, while the low-frequency external NH4-IO6 mode is mainly ionic in character. The effective ionic charge of the NH4 group is - 0.82 e.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001240
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  • 2
    Electronic Resource
    Electronic Resource
    The joint probability distribution applied to a weak sign relationship in non-centrosymmetric space groups (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 522-524 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The probability distribution of the phase Φ = 2φh - φh - k - φh + k is found in P1. It is shown that for strong |Eh|, |Eh + k|, |Eh - k,| and weak |Ek| structure factors, Φ is distributed around π.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001252
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  • 3
    Electronic Resource
    Electronic Resource
    A method of determining the distortion of coordination polyhedra (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 513-517 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The distortion of an observed coordination polyhedron can be evaluated from a comparison of this polyhedron with the least-squares best-fit polyhedron with optimum location, orientation, size parameters and prescribed symmetry. A set of atoms at positions, x(1) .... x(n), may be fitted to the set y(1) .... y(n) by rearranging the matrix equations: y(i) = t + Rλ(i)x(i) (i = 1,n) and solving for the unknown parameters of the translation vector, t, the rotation matrix, R, and the (diagonal) dilation matrices, λ(i), which optimize the fit between the two sets. The elements of the (one or more) dilation matrices may be constrained to fix the fitted set to the desired symmetry. The solution is effected by means of a two-stage iterative least-squares technique employing the so-called 'small- angle' rotation matrix. The average distance between corresponding atoms of the two sets, which is a minimum at the point of optimum fit, provides a unique one-parameter characterization of the degree of distortion between the two configurations. The magnitudes of the operations needed to produce the best fit are also recoverable from the least-squares solution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001239
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  • 4
    Electronic Resource
    Electronic Resource
    The dynamical scattering amplitude of an imperfect crystal. III. A dynamical diffraction equation for topography in the spatial coordinate representation (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 525-535 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Based on a general dynamical theory of diffraction, an integral equation for dynamical diffraction in imperfect crystals is obtained in the spatial coordinate representation. This equation is derived for diffraction topography in the symmetrical Laue geometry from the basic dynamical equation of diffraction previously derived in the momentum representation. Discussion is presented on an interpretation of this integral equation beyond the given diffraction geometry. This equation can be considered as a basic equation for diffraction topography.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001264
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  • 5
    Electronic Resource
    Electronic Resource
    An application of the unitarity equation to the phase problem of electron scattering from crystals (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 543-548 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The unitarity equation is used to determine the phases of electron scattering amplitudes from crystals. A sufficient condition is derived for the phases to be determined up to a possible twofold ambiguity. Successful comparison has been made with a theoretical test case.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S056773947400129X
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  • 6
    Electronic Resource
    Electronic Resource
    The use of X-ray anomalous scattering for the detection of small deviations from centrosymmetry (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 535-538 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A quantitative relation is obtained between Bijvoet differences and the deviations from centrosymmetry of a structure. An expression is derived for the root-mean-square value of Δ, where Δ = [I(H) - I({\bf {\bar H}})]/σN2,σN2 = \sum_{j = i}^{N} f2J, in terms of 〈|Δrj|〉 and k” where Δrj are the deviations in atomic coordinates from ideal centrosymmetry, and k” = Δf”/f'. Curves are given connecting r.m.s. Δ with 〈|ΔrJ|〉 for a two-dimensional hypothetical model. When 〈|Δrj|〉 is small the r.m.s. Δ is quite sensitive to 〈|Δrj|〉 with a moderate anomalous scatterer present in the structure. The behaviour of the Bijvoet ratio is also studied empirically.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001276
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  • 7
    Electronic Resource
    Electronic Resource
    X-ray studies on the effects of Ba2+ impurity in KCl (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 539-542 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Using the X-ray diffuse scattering technique, KCl crystals alloyed with 0.005 at.% barium were investigated. Possible distributions of Ba2+ impurities in the lattice of KCl, the formation of segregates in the form of additional planes parallel to the {100} and {130} planes of the matrix, are shown. On the basis of the analysis performed on the X-ray photographs the nature of distortions present in the alloyed lattice is ascertained. The influences of the impurities on the binding forces between matrix atoms in the (100) and (130) directions are shown.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001288
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  • 8
    Electronic Resource
    Electronic Resource
    Faceting the dodecahedron (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 548-552 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Rules are given for the construction of facetted polyhedra which ensure that the reciprocal figures are also polyhedra. The complete set of 22 facetted dodecahedra is enumerated, depicted and correlated with the stellations of the icosahedron.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001306
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  • 9
    Electronic Resource
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    Interpretation of the 10 Å rotation function of the satellite tobacco necrosis virus (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 552-559 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The rotation function calculated with 10 Å three-dimensional data from monoclinic crystals of the satellite tobacco necrosis virus was fitted numerically to an icosahedral axis set. The r.m.s. angular deviation of the observed peak maxima from the calculated model axis set was 0.67° and the largest deviation was 1.4°. Thus, there is no significant deviation from icosahedral symmetry at 10 Å resolution. An investigation of the effects of the data inclusion limits and the radius of integration on the resolution of neighboring peaks in the rotation function showed that the best resolution was obtained by using only a thin shell of the highest-resolution data available and a radius of integration no larger than the estimated diameter of the virus protein subunit.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001318
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  • 10
    Electronic Resource
    Electronic Resource
    Secondary reflexions of neutrons diffracted by a single-crystal bar vibrating at high frequency (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 560-564 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Diffraction of neutrons by a longitudinally vibrating quartz single-crystal bar was investigated for thicknesses of 3 and 13 mm. The 1st, 3rd and 5th harmonic frequencies were excited in the bar. The observed increase of the integrated intensity of diffracted neutrons as a function of the vibration amplitude of longitudinal vibrations of the quartz bar is compared with that calculated from an approximate theory considering the possibility of secondary reflexions of neutrons during their flight across the sample.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S056773947400132X
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  • 11
    Electronic Resource
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    Crystal structure determination by simultaneous use of cosine invariant computation and the multisolution method (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 564-568 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An algorithm is given for the rapid computation of the cosine invariants, cos (φ - H1 + φH2 + φH1 - H2), and the results are compared with the actual values for three structures. A weighting scheme is derived which enables this information to be incorporated directly into the multisolution tangent method of phase determination. Details are given of the determination of four unknown structures by this method.
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    URL: http://dx.doi.org/10.1107/S0567739474001331
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  • 12
    Electronic Resource
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    Automatic absorption correction using intensity measurements from azimuthal scans (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 569-573 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A new method of making absorption corrections from azimuthal scans is described. The method is designed to work on an automatic four-circle diffractometer for crystals with high absorption, of arbitrary shape and having at least four general equivalent reflexions. The data are treated by a procedure which expands the transmission factor as a Fourier series in the diffractometer angles, The variation of transmission with 2θ is simulated by tabulated values for a sphere. The method has been tested by correcting. for absorption in a crystal of SmAu6 (μR = 5.9).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001343
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  • 13
    Electronic Resource
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    The effect of disorientation on the intensity distribution of non-crystalline fibres. I. Theory (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 635-638 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The intensity function in reciprocal space is derived for the case of non-crystalline fibres with a Gaussian distribution of orientations. An expression is found relating the observed intensity function with the weighted integral along a circle of the intensity derived from the molecular structure factor. From this result in the case where the layer-line width is very small a correction factor may be derived which, if applied to the observed intensity, yields the intensity which would be obtained from a perfectly orientated fibre. The general problem of correcting for disorientation can only be treated by a numerical deconvolution procedure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001537
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  • 14
    Electronic Resource
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    The symmetry of the spin-density Patterson function (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 785-791 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Generalized space groups are defined to describe the symmetry of a spin-density Patterson function due to the spin-group (generalized magnetic group) symmetry of a spin arrangement. The information on spin arrangements obtainable from the generalized space-group symmetry of a spin-density Patterson function is discussed. It is shown that one cannot infer from the symmetry of the spin-density Patterson function the characteristic spin-group symmetry of a spiral spin arrangement, and an alternate method of doing so is given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001872
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  • 15
    Electronic Resource
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    Correlative microdomain model for short-range ordered alloy structures. I. Diffraction theory (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 792-798 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A diffraction theory is developed for diffuse scattering from disordered binary alloys with short-range order. It is based on a model of ordered microdomains embedded in a disordered matrix and interference effects between the domains are considered. There is a possibility that the fine structures of diffuse scattering as observed in the cases of Cu3Au, CuAu and Cu3Pd alloys result from the introduction of interdomain correlations. From experimental diffuse intensity values one can calculate the statistical distribution of microdomains in antiphase with one another.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001884
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  • 16
    Electronic Resource
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    On the concept of reciprocal basis vectors (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 846-847 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Ewald's concept of reciprocal basis vectors can be defined in a more general way. It is suggested that the definition of these basis vectors should be presented within the framework of the matrix notation, and not lean so heavily on the concept of a skew product of vectors. The metric matrix, which bears significance in any vector space is the crucial matrix in such a definition.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001963
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  • 17
    Electronic Resource
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    Interstitial space in hardsphere clusters (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 850-851 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The interstitial space in a cluster of spheres is examined to determine the largest sphere that can be placed in its voids. A method is given for obtaining the interstitial sphere belonging to a group of arbitrarily arranged spheres by examining tetrahedral configurations. Given the coordinates of the centers and the radii of the spheres of a tetrahedral group, the coordinates and radius of the tetrahedral interstitial sphere can be found. The method can be applied to interstices of any coordination number. It is applicable to sphere packings with or without crystallographic symmetry.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001999
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  • 18
    Electronic Resource
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    Technique for Berg–Barrett stereo topography (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 852-852 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A stereo pair of Berg-Barrett topographs of an (0001) surface of zinc is obtained with a single exposure. One topograph is the 0{\bar 1}13 reflection while the other is the 10{\bar 1}3 and an 84° stereo separation angle results. Errors due to dislocation displacements which might occur between two successive topographs are eliminated, and correction for geometric image distortions is not required.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474002002
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  • 19
    Electronic Resource
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    On the standard deviation of a dihedral angle (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 848-849 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Expressions for derivatives of a dihedral angle with respect to positional parameters of the atoms involved are presented and their use with the propagation-of-error formula, in evaluating the standard deviation of a dihedral angle, is indicated. The expressions derived are valid in oblique and orthogonal frames of reference. The approach outlined provides a greater flexibility in accounting for atomic positional variances and covariances than other treatments of the dihedral angle so far proposed. Inclusion of covariances of symmetry-related atoms in the equations presented is indicated.
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    URL: http://dx.doi.org/10.1107/S0567739474001987
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  • 20
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    Report of the Executive Committee for 1973 (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 857-871 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S056773947400204X
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  • 21
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    The distribution of atomic distances (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 854-855 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The use of normal-probability-plot analysis to compare independently determined molecular geometries [De Camp, W. H. (1973). Acta Cryst. A29, 148-150] is justified by a calculation of the distribution of interatomic distances in a crystal structure under some simplifying conditions, which in most cases are at least approximately obeyed. The distribution is shown to be normal to a good approximation in spite of the non-linear transformation applied to the atomic coordinates in calculating the distances.
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  • 22
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    Notes and News (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 872-872 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474002051
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  • 23
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    On symmetric variations of fault energies (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 855-856 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The distribution of interatomic distances across unrelaxed stacking faults is shown to be independent of the sense of the fault vector if the shear plane is perpendicular to an n-fold axis or if the shear direction is parallel to an n-fold axis. Hence the unrelaxed energies of such faults, calculated using pair potentials, are symmetric with respect to the sense of the shear.
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  • 24
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    Semiconductor physics by K. Seeger (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 872-872 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    URL: http://dx.doi.org/10.1107/S0567739474002063
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  • 25
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    The solid-liquid interface by D. P. Woodruff (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 872-873 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474002075
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  • 26
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    Oxide semiconductors by Z. M. Jarzebski (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 873-873 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    URL: http://dx.doi.org/10.1107/S0567739474002087
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  • 27
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    Fourier transforms of distributions and their inverses – a collection of tables by F. Oberhettinger (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 874-874 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    URL: http://dx.doi.org/10.1107/S0567739474002099
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  • 28
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    Coherence and quantum optics – Proceedings of the Third Rochester Conference, June 1972 edited by L. Mandel and E. Wolf (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 874-874 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474002105
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  • 29
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    A note on the probability distribution of phases in a non-centrosymmetric crystal with a degree of centrosymmetry (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 574-576 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The probability distribution of the magnitude of the phase angles in a non-centrosymmetric crystal with a degree of centrosymmetry is worked out for a structure with similar atoms. Curves showing the probable fractional number of reflexions for which the magnitude of the phase angles would deviate from the centrosymmetric values of 0 or π by any given amount α0 are also obtained for crystals with different degrees of centrosymmetry.
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    A contribution to the determination of a correct system of signs of structure factors for centrosymmetric crystals (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 576-579 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: To find a solution of the phase problem of centrosymmetric crystals, it is as a rule necessary to find among many possible solutions a correct system of signs of the structure factors. This paper describes the procedure used for finding a correct solution based on a comparison of the theoretical and empirical distribution functions of the positive signs of structure products.
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    A method for location of the peaks in step-scan measured Bragg reflexions (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 580-584 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A method for location of the peak in a step-scan-measured Bragg reflexion profile is described. It leads to a ratio between the standard deviation of the intensity and the intensity, σ(I)/I, which is near minimum. The method is based on the observation that if σ(I)/I is calculated for all possible peak widths for a given profile then σ(I)/I is minimum near the true value of the peak width, and minimal σ(I)/I can thus be used as a criterion for correct location of the peak. The intensity determined this way is however in general slightly underestimated, and the bias as well as possible corrections are discussed. In addition a simple function resembling σ(I)/I, which has proved to be useful for practical applications, is given.
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    Phonon symmetries determined from space-group diagrams (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 585-596 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The representations of space groups describe the symmetry of crystal lattice vibrations. These representations are presented in a diagrammatic way easily understood by those familiar with International Tables for Crystallography. A few diagrams are considered in detail in an effort to bring out the salient points. The relevance of plane groups and Shubnikov groups is emphasized, though it is clear that these groups in themselves are not sufficient for a complete description of phonon symmetries. The diagrammatic description must be considered as complementary to the analytic approach, but unlike the latter it is not capable of a thorough description. A table is given for certain space groups which indicates to what extent the diagrams can be found useful, encompassing one-dimensional and a limited number of two-dimensional representations. Although higher dimensions involve too many problems and must be left to the analytic approach, the insight gained by drawing diagrams may prove beneficial.
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    Neutron diffraction measurement of diffuse scattering in VC0.75 (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 597-599 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The location of diffuse intensity originally observed in electron diffraction patterns of short-range-ordered VC0.75, has been confirmed by neutron diffraction experiments on a four-circle diffractometer. A new set of short-range order parameters has been calculated on the basis of these accurate intensity data and the agreement between experimental results and theoretical predictions for short-range-ordered compounds with NaCl related structure has been improved.
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    A determination of the absolute values and signs of the 111 and 222 structure factors of silicon (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 600-601 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The thickness fringes of a silicon wedge at the Bragg positions for 111 and 222, and at the symmetric position for hhh were observed with the electron microscope at 100 and 392 kV. The ratios of the measured fringe distances were analysed by the many-beam dynamical theory in electron diffraction assuming the theoretical values for the structure factors of orders higher than 333. As the result, the crystal structure factors are derived as F111 = 59.87 ± 0.46 and F222 = - 1.85 ± 0.85 at 293 °K.
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    Treatment of negative indices in crystallographic fast Fourier transforms (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 601-602 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An algorithm for fast Fourier transformation using sequentially organized backing storage is described; a simple modification has been made to an existing procedure, to allow the Fourier coefficients to have negative indices, without the need to introduce additional phase factors. A general purpose crystallographic FFT program has been written for a 16K IBM 1130 with three disks.
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    A comment on Prasad & Srivastava's paper, On the occurrence of Zhdanov numbers 1, 2 and 3 in the zigzag sequence of cadmium iodide polytypes (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 603-603 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: As a comment on the paper by Prasad & Srivastava [Acta Cryst. (1972). A28, 494-497] it is shown that the possibility of occurrence of CdI2 polytypes having Zhdanov numbers higher than 3 in zigzag sequence cannot be ruled out theoretically for their structure determination.
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    Commission on Crystallographic Apparatus (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 604-604 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    Refinement of merohedrally twinned crystals (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 603-604 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A simple procedure is outlined whereby merohedrally twinned crystals may be refined with existing least-squares programs. It is applicable to crystals containing any number of twin individuals and can handle different twin laws simultaneously.
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    The dynamics of atoms in crystals by W. Cochran (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 604-605 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    Crystal structures – a working approach by H. D. Megaw (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 605-606 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    Computed electron micrographs and defect identification by A. K. Head, P. Humble, L. M. Clarebrough, A. J. Morton and C. T. Forwood (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 605-605 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    Atomic diffusion in semiconductors edited by D. Shaw (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 606-606 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    Structure factor algebra in the probabilistic procedure for phase determination. I (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 626-630 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is possible to take the statistical weight of reflexions into account in the Σ1, Sayre and tangent formulae. A suitable new use of the normalized structure factors is proposed in these procedures for phase determination; new generalized formulae are derived in a form suitable for automatic computer calculation.
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    Structure factor algebra in the probabilistic procedure for phase determination. II (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 631-634 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Some distribution functions deduced in the previous paper [Giacovazzo, C. (1974). Acta Cryst. A30, 626-630] are further developed. A new form of the Cochran relation (Eh) = EkEh - k/N1/2 is suggested, which is valid in all space groups. A new generalized tangent formula is pointed out which takes the statistical weights of the reflexions into account, as well as their contingent centrosymmetric nature.
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    Systematic intensity-dependent differences in structure factors derived from the Single Crystal Intensity Measurement Project of the International Union of Crystallography (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 607-616 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: 14 of the 17 sets of structure factor data for D( + )-tartaric acid collected on the initiative of the Commission on Crystallographic Apparatus of the IUCr have been compared without making explicit assumptions concerning either the nature of the interaction of X-rays with a crystal or of the statistical distributions of the measurement errors. It is shown that the greater part of the differences between the 14 sets of structure factors derived from the different single crystals depends systematically on the intensity and wavelength in a manner strongly suggesting extinction as the cause. These differences are apparent even for medium intensities and the largest structure factors may be underestimated by as much as a factor of two. When the major systematic intensity-dependent differences are removed the statistics of the residuals show an excess of both large and small values as compared with a normal (Gaussian) distribution. The effects of different weighting schemes on various R values are considered and it is shown that while the ordinary R value is fairly robust, weighted R values with weights that correspond to assuming σ(F) ∝ F or σ(F) = const, grossly overemphasize respectively either the low or the high intensities.
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    Etude experiméntale des susceptibilités diamagnétiques moléculaires. I. Méthode générale (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 616-625 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Lonsdale and Krishnan used a method for relating crystal and molecular susceptibilities in which they calculated the molecular tensor from the principal crystal susceptibilities assuming that the directions of the principal axes of the molecular tensor are known. Their method is only applicable when the molecular symmetry permits. To avoid this inconvenience and to allow an interpretation of molecular anisotropies in terms of chemical groups, we assume that each molecule consists of a skeleton on which different substitutions are made. The molecular tensor is thus the sum of the different elementary tensors associated with the molecule and related to an orthogonal and common set of axes. Several molecules with common skeletons and substitutions were studied to obtain the different elementary tensors; the set of equations which relate elementary tensor components to crystal susceptibilities in the approximation of weak intermolecular interactions was solved by a least-squares method. Our method was applied to benzene, hexachlorobenzene and hexamethylbenzene separately at first and then all together. The results are given for the substitution of a hydrogen atom by a chlorine atom or a methyl on a benzene ring. Several possible applications of this method are discussed.
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    The effect of disorientation on the intensity distribution of non-crystalline fibres. II. Applications (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 639-645 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Starting with the integral form of the correction factor derived in the previous paper [Holmes & Barrington-Leigh (1974). Acta Cryst. A30, 635-638], the explicit form of the function describing intensity in reciprocal space for slightly disoriented non-crystalline fibres is described, and simplifying approximations are made. Correction factors for real data are calculated, and the validity of the theory tested with data from tobacco mosaic virus gels. A correction factor is also given for crystalline fibres.
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    Probability distribution of Bijvoet differences when the group of normal scatterers is partly centrosymmetric (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 649-654 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Cumulative functions of the normalized Bijvoet differences x and Δ and their expectation values for a non-centrosymmetric crystal in which the group of normal scatterers is partly centrosymmetric are worked out for the cases when the number (P) of anomalous scatterers in the unit cell is one and many (MN and MC cases) respectively. The results are used to obtain the percentage of reflexions for which Δ ≥ 0.05. It is found that even when 50% of the normal scatterers form a single centrosymmetric group, the measurability of the Bijvoet difference is not affected significantly by the partial centrosymmetry of the group of normal scatterers.
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    Morphologie et propriétés optiques des cristaux de lysozyme de poule de type quadratique et orthorhombique (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 645-648 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Large crystals of hen egg-white (HEW) lysozyme, both tetragonal and orthorhombic, have been studied with a goniometer and optical methods. As the crystals are particularly stable, some of their optical properties have been measured, mainly the refractive indices determined from reflectance measurements under a photometric microscope. Orthorhombic HEW lysozyme: crystals show the faces (010), (011) and (110). Refractive indices n[001] = ng = 1-562 to 1.547 (λ = 480-640 nm); n[100] = nm = l.560 to 1.544; n[010] = np = 1.550 to 1.532. Maximum birefringence 0.013 (λ) = 589 nm). Optic axial angle 2V =48 to 51°. Tetragonal HEW lysozyme: crystals formed by the association of a tetragonal {110} prism and a {101} tetragonal bipyramid. Refractive indices n[001] = nc and n[100] = no, with an aging phenomenon in these crystals, ne varying between 1-580 and 1.545, no between 1.575 and 1.538 (λ = 589 nm). Maximum birefringence 0.007. HEW lysozyme crystals are examples of good-quality protein crystals. Their refractive indices are surprisingly high for organic substances.
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    Debye–Waller coefficient of KCl by the powder neutron diffraction method (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 662-667 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The neutron diffraction pattern of powdered KCl has been measured using the triple-axis spectrometer both in the double-axis and the triple-axis modes. The thermal diffuse scattering (TDS) correction, which is very important in the double-axis pattern, is essentially eliminated in the triple-axis mode. Theoretical calculations are presented which give the relative TDS correction for the two cases by calculating the energy distribution of TDS. The Debye-Waller coefficient B using the triple-axis data is found to be (2.17 ± 0.16 Å2), which is in agreement with the TDS-corrected values of other workers.
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    Coherent-scattering amplitude of 243Am and 244Cm (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 667-671 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Neutron diffraction experiments have been completed on 243AmO2 and 244Cm2O3. The coherent-scattering amplitude of 243Am, relative to a value of 0.58 × 10-12 for oxygen, is 0.76 (1) × 10-12 cm. The value for curium is ̃0.7 × 10-12 cm, which cannot be determined accurately in this experiment because both C-type (cubic, a = 11.0 Å) and A-type (hexagonal, isostructural with La2O3) Cm2O3 are present in the sample. Some of the difficulties in performing neutron diffraction experiments on these radioactive isotopes, which exhibit self-heating and spontaneous fission, are discussed briefly.
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    Neutron diffraction study of asymmetric anharmonic vibration of the copper atom in cuprous chloride (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 655-661 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Neutron diffraction measurements of CuCl with the zincblende structure were carried out at room temperature and the results examined on the basis of three possible structure models: (1) harmonic thermal vibration of atoms, (2) asymmetric anharmonic vibrations and (3) statistical disorder arrangement of the copper atom. It was found that the anharmonic model was the most plausible for the structure of CuCl. The final R value in the least-squares analysis was 0.037. The parameters in the effective one-atomic-potential fields for the zincblende structure Vj(r) = V0j + ½αj(u21 + u22 + u23) + βju1u2u3 + . . . were obtained as αCu = 0.74 ± 0.01, αC1 = 1.35 ± 0.02 × 10-12erg Å-2, and βCu = 1.15 ± 0.66, βC1 = 0.0 ± 1.6 × 10-12erg Å-3. It is also shown that the temperature dependence of the Bragg reflexion observed from room temperature to 523°K can be explained very well with the use of the above parameters.
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    Determining heavy-atom positions using non-crystallographic symmetry (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 672-677 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: If there are a number of chemically identical molecular subunits in the asymmetric unit of the crystal cell, related by previously established non-crystallographic symmetry, it is probable that heavy atoms attached specifically to the subunits of the native molecule will show the same symmetry. The Patterson vectors between non-crystallographically equivalent heavy atoms can then be generated for arbitrary trial positions and compared with the actual Patterson synthesis. A search of all positions within the molecular subunit can thus establish the sites of larger heavy-atom substitutions. Once these have been determined, vectors between molecules can be computed and compared with the actual Patterson synthesis in order to establish the position of the molecular center if it is unknown. These methods have been demonstrated in the determination of the major heavy-atom sites, in the presence of non-crystallographic 222 symmetry, for the glyceraldehyde-3-phosphate dehydrogenase molecule.
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    The computation of radial distribution functions for glassy materials. Errata (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 679-679 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Corrections are given to equations (5), (6), (8) and (15) in the paper by Konnert & Karle [Acta Cryst. (1973). A29, 702-710].
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    A method of determining the coincidence site lattices for cubic crystals (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 680-680 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A quick method is presented of determining the coincidence site lattice when the original lattice is primitive cubic.
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    The thermal transformations in solid ammonium nitrate containing potassium and caesium ions (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 678-679 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The four solid-solid phase transformations in NH4NO3 and its solid solutions, Kx(NH4)1 - xNO3 are studied by differential thermal analysis and X-ray diffraction. The formation of the cubic phase (nearest to the melting point) is attributed to the onset of rotational disorder of the NO-3 ions.
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    Notes and News (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 682-682 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    Exact evaluation of the `interference function' (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 681-681 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The numerical value of the function (sin2 πMu/M2 sin2 πu) has been given in terms of the variables u and M which are independent of any real or reciprocal crystal parameters. The argument u is a fractional coordinate in reciprocal space and the variable M is the number of unit cells in a given direction.
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    Solid state chemistry and physics – an introduction. Vol. 1 by P. F. Weller (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 682-683 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    Electron optics by P. Grivet (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 683-683 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    The use of the scanning electron microscope by J. W. S. Hearle, J. T. Sparrow and P. M. Cross (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 683-683 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    Solid state chemistry and physics, Vol. 2 edited by P. F. Weller (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 683-684 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    Electron spin resonance of paramagnetic crystals by L. A. Sorin and M. V. Vlasova (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 684-684 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    Disorientations and coincidence rotations for cubic lattices (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 685-688 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: As a result of the cubic symmetry operations there are up to 1152 rotations describing the same relative orientation of two cubic lattices. The relation between these equivalent rotations is made transparent and it is shown how the usual definition of the disorientation has to be modified so that, in each case, the definition picks out a unique rotation among all the equivalent ones. A convenient method is described for determining all the classes of rotation that lead to coincidence-site lattices of a given density and for finding the number of rotations in each class.
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    X-ray diffraction from close-packed structures with stacking faults. III. hhcc crystals (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 693-698 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The kinematical theory of X-ray diffraction by hhcc crystals with stacking faults is developed. The intensity distribution in reciprocal space is derived as a function of seven parameters which represent four growth and three deformation fault probabilities. Only reflexions with H - K ≠ 3N, N an integer, are affected by faulting and exhibit generally changes in integrated intensity, profile peak shift, broadening and asymmetry. It is shown that eleven independent combinations of the seven fault probabilities can be evaluated from the measured profile characteristics.
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    X-ray diffraction from close-packed structures with stacking faults. II. hhc crystals (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 689-693 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The kinematical theory of X-ray diffraction by hhc (samarium-type) crystals with growth and deformation faults is developed. The intensity distribution in reciprocal space is derived as a function of five parameters which represent three growth and two deformation fault probabilities. Only reflexions with H - K ≠ 3N, N an integer, are affected by faulting and exhibit generally changes in integrated intensity, profile peak shift, broadening and asymmetry. It is shown that nine independent combinations of the five fault probabilities can be evaluated from the measured profile characteristics.
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    Ambiguities in the X-ray analysis of crystal structures (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 698-702 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A mathematical construction is given for arbitrarily many distinct crystal structures all of which would give the same diffraction pattern. A. L. Patterson's concept of homometric sets is analyzed, and examples are given in one, two and three dimensions.
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    Probability distribution of Bijvoet differences. II (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 702-705 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The earlier theoretical treatment of the probability distribution of Bijvoet differences [Parthasarathy & Srinivasan (1964). Acta Cryst. 17, 1400-1407], has been extended to four new situations, namely, when the non-anomalous scatterers (Q) take up centrosymmetric configuration with the anomalous scatterers (P) corresponding to P = one, P = two, P = many atoms with centrosymmetric (MC) and P = many atoms with non-centrosymmetric (MNC) configuration. The theoretical distributions have been verified with hypothetical models.
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    A semi-empirical potential function for the hydrogen atom in the N(sp3)–H...O hydrogen bond (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 713-720 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The forces acting on a hydrogen atom in equilibrium in a hydrogen bond of type N(sp3)-H . . . O are determined with the use of a known potential for the nitrogen-hydrogen bond, and the assumption that the force field consists of only three forces, namely a H . . . O attractive force, FHO, a N-H stretching restoring force FNH and a N-H bending restoring force, FCNH. With crystal-structure data for the α-ammonium group in 12 α-amino acids a relationship is set up between FHO and the distance between the hydrogen and the oxygen atoms, leading to - by integration - the potential function for the H . . . O interaction. In addition the forces FCNH are correlated with the distortions in the ammonium groups and force constants are obtained for the C-N-H bend, which are in good agreement with spectroscopic values.
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    Etude expérimentale des susceptibilités diamagnétiques moléculaires. II. Contribution du courant de cycle aux susceptibilités moléculaires dans les composés benzéniques (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 721-726 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The molecular diamagnetic susceptibilities of various benzenic compounds with C-CI, C-Br and C-NO2 groups have been determined using a method previously described. In order to interpret the molecular anisotropies in terms of chemical groups, it is assumed that each molecule consists of a benzenic skeleton on which different substitutions are made, and the set of equations is solved by a least-squares method. The contribution of the variation of the π-electron ring current has to be taken into account for a complete interpretation of the molecular susceptibilities. This contribution and the elementary tensors are then determined. Several possible applications of the method of molecular susceptibilities are illustrated and discussed.
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    The application of direct methods to the analysis of heavy-atom derivatives (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 706-712 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Heavy atoms in isomorphous derivatives of concanavalin-A and formylmethionine transfer RNA have been found by applying the tangent formula in three dimensions to EΔ's, the normalized moduli of the differences between the scaled amplitudes of the derivative and parent structure factors. A full three-dimensional set of starting phases was computed from trial heavy-atom constellations derived from symbolic-addition analysis of the centrosymmetric axial projections. This strategy compares favorably with the analysis of two- and three-dimensional difference Patterson syntheses usually employed to find heavy atoms, and is flexible enough to incorporate other sources of structural information when available. It is preferable when circumstances, such as high-symmetry space groups, data of poor quality or low resolution, and multiple heavy-atom sites per asymmetric unit make the Patterson syntheses difficult to interpret. Problems peculiar to the application of direct methods to the solution of isomorphous heavy-atom derivatives are discussed.
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    A new figure of merit for multisolution methods of phase determination (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 727-729 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: For a structure consisting of equal atoms, the point-atom densities of both the normal structure [\hat {Q}(r)] and the squared structure [\hat {Q}2(r)] must be identical except for a scale factor. Starting from this consideration, similar to that which led Sayre [Acta Cryst. (1952). 5, 60-65] to his well-known equation, the volume integral of the squared difference between \hat {Q}(r)/I1 and \hat {Q}2(r)/I2 must be zero, I1 and I2 being appropriate scale factors. Consequently a new figure of merit for a set of phases is derived; the method requires consideration of both triples and quadruples of reflexions with ΣHi = 0. It proves to be effective in selecting the correct phase sets for four centrosymmetrical compounds whose structures are already known. An improved expression of the tangent formula is also derived from the new figure of merit.
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    Highly anisotropic extinction (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 748-757 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An investigation has been made of some large anisotropies observed in the X-ray scattering from a single crystal of Cr-Cl boracite, Cr3B7O13Cl, in its room-temperature cubic phase. The model of Coppens & Hamilton [Acta Cryst. (1970), A26, 71-83] for anisotropic secondary extinction has been used to describe the results. Both the type I (domain misorientation) and the type II (domain shape) extinction of that model were found to be present. A new expression for the orientation dependence of type I extinction is introduced, which is believed to be more appropriate to the normal experimental situation. With this modification, the model was able to reproduce fairly well the observed changes in integrated intensity on rotation about the scattering vector. The components of the tensors describing the two types of extinction indicated much greater angular misorientation about the growth axis of the crystal than perpendicular to it, and a domain semi-axis smaller along the growth axis than perpendicular to it.
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    Structure factor algebra in the probabilistic procedures for phase determination. III (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 757-761 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An investigation has been carried out on the use of normalized, quasi-normalized and pseudo-normalized structure factors in the probabilistic procedures for phase assignment. A new statistical formula has been established for centrosymmetric space groups.
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    Data collection in protein crystallography: capillary effects and background corrections (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 740-748 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In protein crystallography, observed diffraction intensities must be corrected for background radiation due to scatter from air and scatter and absorption by capillary., crystal and mother liquor. A systematic study shows that a major contribution to background intensity is air scatter arising from the air intercepted by the direct X-ray beam as 'seen' by the receiving-counter aperture. As a result there is a first-order dependence of background on the 20 angle. The second-order variations in this function are principally due to absorption of the direct beam or air-scattered radiation by the capillary and to diffraction by the glass in the direct beam. To reduce data collection time and crystal exposure, individual background measurements may be approximated by interpolation from empirical background curves or, alternatively, by collecting background intensities for short times and fitting these data with a multidimensional function. If isotropic interpolation is used, i.e., if background is considered to be a function of 2θ alone, systematic errors of up to about 30% can be introduced into the interpolated backgrounds. Methods of accounting for the anisotropy in the background are derived and shown to reduce this error to I-2%.
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    Computer manipulation of (macro)molecules with the method of local change (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 730-739 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In computer manipulation of macromolecules bond lengths and bond angles as well as some dihedral angles frequently are held fixed at ideal values observed in small model compounds. Changes of the conformation are then made by internal rotation about chemical bonds. The result of each rotation is the relative motion of large parts of the molecule; this will therefore be referred to as the global method of changing the conformation. The effect of this method is similar to manipulation of a stick model of the molecule. A method is described for manipulating the conformation in which only one atom is moved at a time; hence the name, local method. Each movement is made in order to improve the immediate environment of the atom by decreasing the differences between bond lengths, bond angles and fixed dihedral angles near this atom and their ideal values. Small displacements are calculated and applied for each atom in turn, and this is repeated a number of times for the entire molecule. At the same time, one may require that the position of each atom is not moved too far away from the starting position, so as to give idealization of the starting conformation or model building. Alternatively, inclusion of a term tending to lower the contributions to the intramolecular energy (van der Waals attractive energy, repulsive energy, electrostatic energy) gives energy minimization. A description is given of the progress of the model-building calculation with a fifteen-residue segment of the protein rubredoxin as a test case. The resulting conformation is found to be very close to the best global fit obtainable. This best global fit is obtained by constructing a global fit to the locally fit model and further adjusting this intermediate conformation to improve the agreement with the starting coordinates. A global fit constructed to the original data is found to be inferior. It corresponds to a higher relative minimum of the sum of the squares of the distances between the model coordinates and those to be fitted; the conformation of two side chains is qualitatively different in the two global fits. An example shows how the method is suitable for building trial conformations of chain segments. Finally, advantages of the local method are pointed out which, it is believed, make its use preferable for model building in an interactive computing environment.
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    The phase problem and its implications in the least-squares refinement of crystal structures (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 761-768 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is found that covariance problems encountered in pseudosymmetric crystal structures are caused by an incorrect use of the least-squares refinement procedure. Rederivation of the least-squares equations for the situation in which the residual need not have the phase angle α or α + π, where α is the phase angle associated with a trial structure, reveals that the minimization of the component at π/2 to α has been omitted from the least-squares equations. Inclusion of the extra terms associated with this minimization reveals that it should now be possible to refine a centrosymmetric crystal in an non-centrosymmetric space group. It is also shown that the use of weights derived from counting statistics alone is incorrect and, with a correct weighting scheme, ΣwΔ2/(n - m) should reduce to one in a single cycle. The weighting scheme is re-evaluated for further refinement cycles.
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    Determination of structure factors of disordered vanadium monoxide crystals by the intersecting-Kikuchi-line and critical-voltage methods (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 772-776 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The concentration of vanadium atoms at interstitial tetrahedral sites in disordered VO0.82 and VO1.20 crystals has been determined by use of both the intersecting-Kikuchi-line method and the critical-voltage method. It is shown that not only the structure factor but also the temperature factor can be determined by combining the two methods. From the structure-factor values obtained, the existence of interstitial vanadium atoms is confirmed for the disordered VO1.20, supporting the assumption that the defect cluster typical of the ordered phase persists in the disordered state, whereas the interstitial concentration in the disordered VO0.82 is found to be nearly zero. For VO1.20 and VO0.82 the values of 1.21 ± 0.12 and 1.05 ± 0.10 Å2 respectively at room temperature were obtained for the B factor which includes contributions from static atom displacements as well as the effect of thermal vibrations.
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    On the libration of 9,10-anthraquinone at five temperatures (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 768-771 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Potential energy profiles corresponding to libration of 9,10-anthraquinone about its molecular axes were constructed for the five structures derived from data which were collected at - 170, - 112, -72, - 12.5 and 20.5°C [Lonsdale, Milledge & El Sayed (1966). Acta Cryst. 20, 1-13]. These profiles were represented by fourth-degree least-squares polynomials, whereafter r.m.s. libration amplitudes and rigid rotator frequencies of 9,10-anthraquinone were evaluated in the quadratic approximation. The temperature dependence of the calculated quantities is in most cases close to that of the observed ones thus reproducing, by comparison with observed Raman frequencies, the pseudoharmonic behaviour of 9,10-anthraquinone. Calculated r.m.s. libration amplitudes are only qualitatively comparable to the experimental ones and appear to be somewhat too low. The present representation of energy profiles makes it possible to estimate conveniently the contribution of anharmonicity to the profile shape.
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    The Pseudo-Symmetry of Modulated Crystal Structures (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 777-785 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A modulated structure can be depicted as a section through a four-dimensional periodic structure. In the latter, each atom is represented by a string continuing endlessly in the overall direction (e4) of the normal to R3, R3 being the hyperplane of the section. The strings have periodic bends or densifications for displacive and substitutional modulation respectively. Formulae for structure factors can be derived from this picture with little effort. The pseudo-symmetry of modulated structures can be described conveniently in this picture. Each four-dimensional space group to which the four-dimensional structure can belong is a possible MS3 (modulated three-dimensional structure) group of pseudo-symmetry, and is called an MS3 space group. It is shown that MS3 point groups are reducible in the form Q⊕ε. 1, where 1 is the unit 2 × 2 matrix, and ε = ± 1. A list is presented of these 31 groups written as black-and-white or colourless groups of three-dimensional symmetry. The MS3 space groups are discussed briefly. As an example of the peculiar differentiations caused by e4 being a unique direction, the 23 MS2 space groups are listed explicitly. Finally, it is shown that MS groups are essential for the description of MS symmetry, because very often the latter cannot be represented completely and unambiguously by the normal space group of an approximate superstructure.
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    Some neutron diffraction experiments on curved silicon crystals (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 798-805 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The diffraction properties of curved silicon crystals, with curvature radii between ∞ and 25 m obtained by microscopic techniques, were investigated by means of a neutron diffractometer. The ratio of neutron reflectivity between plane and curved silicon crystals was measured as a function of the neutron wavelength using different reflecting planes in both Bragg and Laue cases in symmetrical and asymmetrical conditions. The experimental results were interpreted with the results of theoretical investigations on the dynamical theory of diffraction applied to the curved-crystal case. The implications of this work on neutron monochromator design are briefly discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001896
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    A neutron diffraction study of anharmonic temperature factors in SrF2 (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 806-813 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Accurate integrated intensities for the Bragg reflexion of neutrons from two single crystals of SrF2 have been measured at temperatures between 295 and 1043 °K. Corrections for extinction and thermal diffuse scattering were applied and the experimental data were analysed in terms of a model which includes both harmonic and anharmonic components in the thermal vibrations of the atoms. Significant contributions from the third-order anharmonic term, βF, in the one-particle potential of the fluorine atoms, consistent with their tetrahedral site symmetry, were observed at all temperatures. At 773 °K significant anisotropic fourth-order components, δSr and δF, became apparent in the thermal vibration of both the strontium and the fluorine atoms. At this temperature βF was refined to - 3.45 ( ± 0.11) × 10-12 erg Å-3, with δSr = 1.30 ( ± 0.75) × 10-12 erg Å-4 and δF = 0.84 (± 0.29) × 10-12 erg Å-4. The positive signs of the parameters δSr and δF result from the influence of Coulombic forces on the atomic vibrations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001902
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    Identification of systematically aberrant phase relationships arising from structural regularity (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 814-821 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In many crystals the asymmetric unit is composed largely of repeating structural fragments all having the same orientation. This situation occurs in crystals of organic compounds containing fused benzene ring systems, for example. In the direct determination of such crystal structures approximate values for the phase-angle sums of certain triplets of strong reflections whose indices sum to zero can be predicted from the Fourier transform of a single fragment in its proper orientation. We describe a method for determining this orientation by fitting the square of the transform of the fragment to the intensity data and indicate how information derived from the oriented transform may be applied to the direct solution of crystal structures. An application of the method to the determination of the crystal structure of the plant pigment methoxydalrubone (C20H20O5; P{\bar 1}, Z = 2) is given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001914
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    On the theory and estimation of the cosine invariants cos(φl + φm + φn + φp) (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 822-829 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: For fixed h1 + h2 + h3 = 0, and uniformly distributed k, the conditional joint probability distribution of the pair of phases φk, φh1 + k, given |E-h3 + k|, |Ek|, |Eh1 + k| is found. If l + m + n + p = 0, this distribution leads, via a suitable sampling technique, to estimates having probabilistic validity for the cosine invariant cos (φl + φm + φn + φp) in terms of the seven magnitudes |El|, |Em|, |En|, |Ep|, |El + m|, |El + n|, |El + p|.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001926
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    The exact dynamical wave fields for a crystal with a constant strain gradient on the basis of the Takagi–Taupin equations (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 830-836 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: From the Takagi-Taupin equations for two-beam cases, the exact wave fields for a spherical incident wave are obtained in the Laue case for a crystal having a constant strain gradient. Absorption is taken into account. Both direct and Bragg-reflected waves are essentially expressed in terms of confluent hypergeometric functions. Their characters depend on strain gradient, structure factor and crystal thickness. The wave fields tend to those obtained by Eikonal theory as the strain gradient decreases. For an extremely large strain gradient, the wave fields reduce to those predicted by the kinematical theory.
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    Largest likely values of residuals (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 836-838 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The value of the residual R2 = ((I1 - I2)2)/(I21), where I1 and I2 are the intensities of reflexion for two unrelated structures having the same symmetry and containing the same atoms, has the value 1 - Σ4/(2Σ2 - Σ4) for non-centrosymmetric structures and 4/3 - 2Σ4/3(Σ2 - Σ4) for centrosymmetric; the corresponding values for R1 = ((F1 - F2)2)/(F21) are approximately 2(1 - π/4) ∼ 0.43 and 2(1 - 2/π) ∼ 0.73. More complex expressions are derived for hyper- and sesquisymmetric structures. If a residual with a scaling factor, such as S2 = ((I1 - EI2)2)/(I21), is used, and the scaling factor E is refined by least-squares, the value of E obtained is about ½ or ½, instead of the true value unity.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474010801
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    An X-ray determination of the thermal expansion of α-phase Ag–Ga alloys at high temperatures (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 844-845 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The lattice parameters of four Ag-Ga alloys in the solid-solution range have been determined by X-ray methods in the temperature interval of 26-522°C using a Unicam 19 cm high-temperature powder camera. In all the cases the lattice parameters have been found to increase in a non-linear manner in the measured range of temperature and the relationship has been expressed in analytical form from the least-squares fitting of data. The linear thermal expansion coefficients have, however, been found to decrease with increasing temperature.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739474001951
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    (for The Neutron Diffraction Commission). Coherent neutron scattering amplitudes (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 847-847 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A list is given which summarizes additions and significant changes which have been reported since the publication of a full list of scattering amplitudes in 1972 [Acta Cryst. (1972). A28, 357-358].
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    URL: http://dx.doi.org/10.1107/S0567739474001975
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    On the choice of θ:2θ scan in neutron diffraction (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 839-843 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The conditions under which undistorted measurements of Bragg intensities can be carried out with the use of various modes of scan including Werner's optimum scan have been examined. It is shown that in the conventional θ:2θ mode of scan undistorted estimates of Bragg intensities can be obtained with a fixed angular aperture in front of the detector, whereas in Werner's optimum scanning mode, although the required detector aperture is a minimum, it changes from reflexion to reflexion. The fact that the relative intensities of Bragg reflexions in the θ:2θ mode are independent of the angular aperture in front of the detector has been experimentally verified. Simple expressions for the scan widths and the divergences of the integrated intensity distributions sensed by the detector in different modes of equatorial scans have been derived. The general expressions for the optimum scanning ratio g, the width of the crystal rocking curve σ and the width of the Bragg scattered beam δ have been checked analytically, and cast in a simplified form. They have also been experimentally evaluated for a typical neutron diffractometer and found to be in good agreement with the theoretical predictions.
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    URL: http://dx.doi.org/10.1107/S056773947400194X
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    False minima in the least-squares refinement of non-centrosymmetric crystal structures (1974)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 30 (1974), S. 853-853 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The rigorous evaluation of least-squares equations to evaluate a set of parameters \hat {u}j which are the best estimates of true parameters ūj, requires that the equations be evaluated with the parameters ūj. When an initial set of parameters (uj)0 is used instead, the set of parameters obtained for a fixed weighting scheme is dependent on the choice of (uj)0 and variances are consequently incorrectly estimated. To avoid false minima and to continue refinement it is necessary to use a weighting scheme that incorporates phase reliability and is evaluated each refinement cycle.
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    A refinement of the crystal structure of copper(II) oxide with a discussion of some exceptional e.s.d.'s (1970)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 26 (1970), S. 8-15 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567740870001838
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    The crystal structure of 1,1-di-p-tolylethylene (1970)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 26 (1970), S. 1-8 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567740870001826
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    Die Kristallstruktur des Tetranatriumdekafluorotristannat(II), Na4Sn3F10 (1970)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 26 (1970), S. 19-23 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567740870001851
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    Structure cristalline de l'oxychlorure de baryum, Ba4OCl6 (1970)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 26 (1970), S. 16-19 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S056774087000184X
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    Determination of the cyclicity of polytypes (1970)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 26 (1970), S. 24-28 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567740870001863
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    The crystal structure of fluorene derivatives. I. 2-Bromoketofluorene (1970)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 26 (1970), S. 29-33 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567740870001875
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    The crystal structures of fluorene derivatives. II. 2-Bromodiazofluorene (1970)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 26 (1970), S. 34-38 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567740870001887
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    The crystal structure of (NH4)4UF8 (1970)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 26 (1970), S. 38-44 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567740870001899
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    Die Kristallstruktur von Triisopropylidencyclopropan (1970)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 26 (1970), S. 44-53 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567740870001905
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    The crystal and molecular structure of 1-(1-phenylcyclohexyl)piperidine hydrochloride (1970)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 26 (1970), S. 53-61 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567740870001917
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