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  • Springer  (211,911)
  • Wiley  (43,212)
  • International Union of Crystallography (IUCr)  (6,726)
  • Taylor & Francis  (4,594)
  • American Institute of Physics (AIP)
  • 1975-1979  (266,443)
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Keywords
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Year
  • 101
    Electronic Resource
    Electronic Resource
    Dynamical theory for electron scattering from crystal defects and disorder (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 28-37 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Dynamical diffraction calculations have been made by use of the periodic-continuation assumption for the diffuse scattering in electron diffraction patterns and for electron microscope images of single split interstitials in gold crystals for thicknesses up to 200 Å in order to demonstrate the strong fluctuations of scattering with thickness. The diffuse scattering from distributions of defects in crystals, described in terms of correlation functions, can be written in terms of 'dynamical factors' for each type of individual defect. These dynamical factors multiply the same Fourier transforms of correlation functions as are used in kinematical theory to give the effect of dynamical scattering on the diffraction intensities. Calculations of dynamical factors have been made by multi-slice dynamical diffraction methods for unit changes in atomic scattering factors and for atom displacements in gold and aluminum crystals in [001] orientation for thicknesses up to 100 Å. With increasing thickness the dynamical factors show rapidly reducing fluctuations with crystal thickness and become more nearly isotropic except for the effects of Kikuchi bands which are seen to develop.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000061
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  • 102
    Electronic Resource
    Electronic Resource
    A comparison of the least-squares and maximum-likelihood estimators for counts of radiation quanta which follow a Poisson distribution (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 57-60 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The weighted least-squares method cannot correctly be used when measurements have errors given by counting statistics. The usual procedure results in bias in the values and errors in the calculated variances of the parameters. The maximum-likelihood method requires only a minor change in the least-squares equations and is generally thought to have more desirable properties for its estimates.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000103
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  • 103
    Electronic Resource
    Electronic Resource
    Net atomic charges and molecular dipole moments from spherical-atom X-ray refinements, and the relation between atomic charge and shape (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 63-72 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Refinement of the population and radial dependence of the spherical atomic valence shell is introduced in a general crystallographic least-squares program. The radial dependence is described by an expansion-contraction parameter κ, which, in the nine data sets tested, indicates contraction of positively and expansion of negatively charged atoms in agreement with theoretical concepts such as those incorporated in Slater's analytical rules for atomic orbitals. H atoms appear more contracted than concluded previously on the basis of a comparison of X-ray and neutron thermal parameters of sucrose. An average value of 1.40 for the radial contraction of H is used in structures for which no neutron thermal parameters are available. The resulting net charges are used to calculate X-ray molecular dipole moments whose magnitude and direction are in good agreement with theoretical and other experimental results, though some differences may be expected because of matrix effects. Net molecular charges in the one-dimensional conductor TTF-TCNQ agree with results obtained earlier by direct integration of the charge density over the molecular volume. A charge transfer from Si to V in the superconducting alloy V3Si is also in agreement with earlier results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000127
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  • 104
    Electronic Resource
    Electronic Resource
    Correction of single-crystal intensities for average values of multiple reflection (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 73-78 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: For short wavelengths, Umweganregung cannot be experimentally eliminated. Its average unscaled intensity for a random orientation of the crystal is U(2θ1) = ∫θ, φ (sin 2 θ/sin 2θ1)P(θ1, θ, φ) exp [-2K(sin2 θ + sin2 θ12)] dθ dφ, where (2θ, φ) are the spherical coordinates of a point on the Ewald sphere when the intensity measurement is made at (2θ1, 0), the angle between the two directions being 2θ12, while K is the slope of a plot of In (F(obs)) as a function of sin2 θ, and P(θ1, θ, φ) is the polarization correction appropriate to the double reflection. Diffraction intensities were measured for epidote and quartz. A plot of (|F(calc)|)/(F(obs)) as a function of F(obs) for epidote was considerably improved by the subtraction from each intensity measurement of a number of counts SU(2θ1), where S is an experimental scale factor while U(2θ1) was calculated for epidote by numerical integration over the Ewald sphere. The refinement residuals for both compounds improved after correction of the intensities and the weights.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000139
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  • 105
    Electronic Resource
    Electronic Resource
    The joint probability distribution of the structure factors in a Karle–Hauptman matrix (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 101-105 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The joint probability distribution of all structure factors Ehi - hj (i, j = 0, ..., m) in an (m + 1) × (m + 1) Karle-Hauptman matrix is derived for structures in the space group P1.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000176
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  • 106
    Electronic Resource
    Electronic Resource
    Derivation of selenium–selenium nonbonded potential parameters for molecular crystals (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 236-240 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Potential-function parameters for Se-Se non-bonded atom-atom pair interactions have been derived from the room-temperature heat of sublimation of a mixture of monoclinic α- and β-Se8 and from the crystal structures of these two modifications. The first procedure applied was that of Nauchitel' & Mirskaya [Sov. Phys. Crystallogr. (1972), 16, 891-892]; the second was that of Williams [J. Chem. Phys. (1967), 47, 4680-4684]. In the latter procedure, the exponential parameter for the Se-Se repulsive term from the previous procedure was used and the coefficients of the attractive and repulsive terms were fitted to 22 observational equations by a weighted least-squares calculation. The second procedure proved to be more reliable than the first. Unlike the first procedure it yielded parameters with which a heat of sublimation of α-Se8 could be calculated that was 0.8 kcal mol-1 higher than that of β-Se8. At the same time, the calculated heats of sublimation of both modifications deviate by less than 2% from the experimental value of the monoclinic mixture. A low average value of 2.7% for the standard deviation of the parameters derived was obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000401
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  • 107
    Electronic Resource
    Electronic Resource
    Phase information from anomalous-scattering measurements (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 245-247 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The fundamental basis for alternative expressions for the phase probability distributions related to anomalous-scattering measurements is examined. Exact, general expressions are derived and these are then simplified for the special situations that normally apply in practice.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000437
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  • 108
    Electronic Resource
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    Extinction in single crystals of UO2 (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 250-251 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: he measurements of nuclear neutron diffraction intensities for a single crystal of UO2 by Faber & Lander [Phys. Rev. B. (1976), 14, 1151-1164] have been reanalysed using both the Cooper-Rouse and Becker-Coppens extinction formalisms. The results indicate that this crystal is type I in nature, not type II as was suggested by Faber & Lander, and this conclusion is essentially the same as that obtained for a different single crystal of UO2 used in our earlier study of the wavelength dependence of extinction in this material [Sakata, Cooper, Rouse & Willis (1978). Acta Cryst. A34, 336-3411. The analysis of the Faber & Lander data gave a value for the scattering-length ratio bU/bO = 1.448 (2).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000462
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  • 109
    Electronic Resource
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    Errors in coordinates, bond lengths, and bond angles (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 248-250 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Standard deviations in bond lengths and bond angles are related to standard deviations in atomic coordinates according to published equations [Cruickshank (1959). International Tables for X-ray Crystallography. Vol. II, pp. 331- 332]. These equations were derived for an idealized model in which the distribution of coordinate errors is isotropic. Tests show that typical structures exhibit only moderate deviations from this model, and so the calculated standard deviations are accurate. Furthermore, the standard deviation in a bond angle φ (in degrees) can be well approximated by the expression σ(φ) ̃81 [σ(R)/R]r.m.s., where the quantity in square brackets is the root-mean-square value of σ(R)/R for the two bonds forming the angle. Tests on typical published results show that this equation usually estimates σ(φ) to within the round-off error in the reported value.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000450
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  • 110
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    Prices of Acta Crystallographica and Journal of Applied Crystallography (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 252-252 
    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/S0567739479000486
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  • 111
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    Optical data processing. Topics in applied physics. Vol. 23 edited by D. Casasent (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 253-254 
    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/S0567739479000516
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  • 112
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    Images by C. A. Taylor (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 254-254 
    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/S056773947900053X
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  • 113
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    Landolt–Börnstein. Numerical data and functional relationships in science and technology. Group III. Crystal and solid state physics. Vol. 7. Crystal structure data of inorganic compounds. Part c1 by W. Pies and A. Weiss (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 254-254 
    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/S0567739479000541
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  • 114
    Electronic Resource
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    New layered structure of Bi2W2O9 determined by 1 MV high-resolution electron microscopy (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 142-145 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structure of bismuth tungstate, Bi2W2O9, has been examined by 1 MV high-resolution electron microscopy. The symmetry is orthorhombic with lattice parameters a = 5.43, b = 5.41 and c = 23.7 Å and space group Pna21. The point group is determined directly from the images in which each cation site is resolved. The structure is similar to that of conventional layered Bi compounds with respect to the Bi2O2 sheets normal to the c axis; however, the layer between the sheets is of a deformed ReO3 type. The strong chemical bonds between the Bi ions and the apex O atoms cause the rotation of the WO6 octahedron about the c axis. W ions are displaced antiparallel in the WO3 layer.
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    URL: http://dx.doi.org/10.1107/S0567739479000255
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  • 115
    Electronic Resource
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    Symmetry- and composition-dependent cumulative distributions of the normalized structure amplitude for use in intensity statistics (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 282-286 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Centric and acentric cumulative distribution functions of the normalized structure amplitude, which explicitly account for the presence of outstandingly heavy atoms in crystals of any symmetry, have been derived. These cumulative distributions can now be readily evaluated for all triclinic, monoclinic and orthorhombic space groups, with the exceptions of Fdd2 and Fddd, and thus constitute an extension of the commonly employed cumulative distributions based on the Wilson statistics. Expected discrepancies between the distributions derived in this work and the corresponding Wilson-type distributions are illustrated, and their symmetry and composition dependence is discussed in view of relevant applications to intensity statistics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000590
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  • 116
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    The elongated rhombic dodecahedron in alloy structures (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 305-308 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: With the space-filling elongated dodecahedron or its truncated form as a coordination polyhedron for larger atoms, structures like BaAl4, CeMg2Si2, BaHg11 and ThMn12 can be accurately described.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000620
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  • 117
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    X-ray attenuation coefficients of graphite in the range 0.40 to 1.54 Å (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 316-318 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The mass attenuation coefficients of graphite have been measured at 23 different wavelengths in the range 0.40 to 1.54 Å. Above 1 Å, the coefficient is proportional to λ2.88.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000656
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  • 118
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    Mögliche Kristallstrukturen für oktaedrische Moleküle MX6 bei dichtester Packung der X-Atome (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 188-193 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: As long as there is no thermally induced disorder, octahedral MX6 molecules crystallize with a close-packed arrangement of X atoms in which one sixth of the octahedral holes are occupied by M atoms. On consideration of the symmetry restrictions imposed by the partial occupation of the octahedral holes, the possible space groups and structures are deduced with the aid of group--subgroup relationships. Centrosymmetric space groups that can be achieved include: (1) all trigonal, rhombohedral and monoclinic space groups, Pnmn, Pnma, Pnab and P{\bar 1} for hexagonal close packing of the X atoms; (2) Pcmn and Pcab for the double-hexagonal close packing; (3) Fddd, Bbmb, all monoclinic space groups and P{\bar 1} for cubic close packing. The most important molecular arrangements are illustrated and their expected cell dimensions are given. The known structures of WCl6, UCl6 and numerous hexafluorides correspond to some of the predicted possibilities.
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    URL: http://dx.doi.org/10.1107/S0567739479000322
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  • 119
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    Molecular images of thin-film polymorphs and phase transformations in metal-free phthalocyanine (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 327-332 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Molecular imaging of metal-free phthalocyanine, prepared expitaxically on KCI, showed two polymorphs. The unit-cell constants, measured from the ac projection, differed from previously quoted values and this was attributed to the effect of the preparation substrate. The transformation of one phase into another was apparently martensitic with lamellae of the opposite phase being present in both polymorphs.
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    URL: http://dx.doi.org/10.1107/S0567739479000681
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  • 120
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    On the use of neutron spin-echo to separate inelastic scattering from elastic scattering at high energy resolution (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 333-336 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Generally the measured intensity of a Bragg peak or of elastic diffuse scattering contains an inelastic component (thermal diffuse scattering, low-lying phonon branches). Theoretical corrections for such effects are only possible in the limited number of cases where appropriate data are available. An experimental correction is difficult because the high energy resolution imposed reduces the beam intensity in a conventional experiment. In the case of neutron diffraction, the spin-echo technique proposed by Mezei [Z. Phys. (1972), 255, 146-160] for neutron spectroscopy can be used as a filter for inelastic scattering without significant loss in elastic intensity. The application of the technique to an elastic neutron-scattering experiment is described, and it is shown that for a neutron wavelength of 1.5 Å an energy resolution of better than 50 μeV can be obtained. With this energy band-pass, scattering even from very soft phonons or magnons can be avoided when studying critical scattering near phase transitions. Simple estimates also imply that more than 90% of the TDS contribution can be removed even for soft materials.
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  • 121
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    A modified Patterson superposition technique using multiple vectors (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 339-340 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A modified Patterson superposition procedure is presented in which multiple vectors instead of single vectors are utilized. It is demonstrated that by using certain guidelines a map which results from a superposition using a multiple vector can be shifted and superimposed on itself to yield an image of the structure containing many fewer extraneous peaks.
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  • 122
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    Fritz H. Laves, 1906-1978 (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 343-343 
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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/S0567739479000747
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  • 123
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    Dimensions of Material Deposited under the Supplementary Publication Scheme (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 344-344 
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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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  • 124
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    Topics in applied physics. Vol. 22. X-ray optics. Applications to solids edited by H. J. Queisser (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 344-345 
    Details
    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/S0567739479000772
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  • 125
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    Structure reports. For 1974, Vol. 40B edited by J. Trotter (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 346-346 
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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/S0567739479000796
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  • 126
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    Structure reports. For 1975, Vol. 41A edited by J. Trotter (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 346-346 
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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/S0567739479000802
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  • 127
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    Structure reports. Sixty year index 1913-1973, B. Organic and organometallic compounds edited by J. Trotter (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 346-346 
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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/S0567739479000838
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  • 128
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    Copying Fees and Copyright Law (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 251-252 
    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/S0567739479000474
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  • 129
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    Fundamental crystallography by Yu. E. Sirotin and M. P. Shaskolskaya (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 252-253 
    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/S0567739479000504
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    Union office, Change of Address (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 252-252 
    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/S0567739479000498
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  • 131
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    The harvest of a quite eye. A selection of scientific quotations by A. L. Mackay (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 350-350 
    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/S0567739479000905
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  • 132
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    A new statistical model for describing errors in isomorphous replacement data: the case of one derivative (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 351-359 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A probability method for phasing macromolecular isomorphous replacement data from the viewpoint of errors arising in the isomorphous replacement process is considered. The assumption of imperfect isomorphism between the atomic positions in the native crystal and the atomic positions in the native component of the derivative crystal leads to estimates of phase dependent on the value of sin θ/λ. The mathematical techniques used are similar to those employed in deriving probability distributions of structure seminvariants. Some of the formulas, which apply only to the case of one derivative, are compared with earlier results.
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  • 133
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    The electrostatic term in lattice-energy calculations: C2H2, CO2 and C2N2 (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 366-370 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The widely used atom-atom approximation for evaluating intermolecular energies is deficient in its treatment of the electrostatic interactions. Lattice-energy calculations have been performed for three crystal structures with explicit incorporation of the electrostatic energy, at three levels of approximation, based on Hartree-Fock molecular charge distributions. Although the molecules chosen are all non-polar, the electrostatic term in each case provides most of the calculated lattice energy and leads to an appreciable contraction of the predicted equilibrium cell dimensions. In cyanogen the electrostatic contribution appears necessary to account for the observed orthorhombic structure rather than an alternative cubic form. Treating each molecule as a point quadrupole severely overestimates the interaction energies of nearest-neighbor molecules but for more distant neighbors agrees fairly well with more detailed models of the molecular charge distribution. Assigning point charges to the several atoms is an adequate approximation for the three systems examined but greater flexibility is likely to be required for molecules of lower symmetry.
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  • 134
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    Electron microscopy studies of Mo3CoSi (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 387-390 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Crystals of Mo3CoSi were studied with a high resolution electron microscope. Planar defects of different kinds were easily and frequently observed. The structure of one kind of defect can be derived with crystallographic shear operations.
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  • 135
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    A three-dimensional model of crystal-growth disorder (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 391-400 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The relationship between nearest-neighbour growth-disorder models and Ising models is described in detail. The growth model with only two-body interactions is shown to be equivalent, in section perpendicular to the growth direction, to a simple Ising model. Two approximate solutions for the growth model are compared with exact solutions of equivalent Ising models, where possible, and also with computer realizations; the behaviour of these approximate solutions is discussed.
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  • 136
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    Rotation-function study of flavocytochrome b2 (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 412-416 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A rotation-function study of flavocytochrome b2 has been carried out using X-ray data from crystals which contain one tetramer of 230 000 Dalton per asymmetric unit. The function computed from 10-5.5 Å resolution data clearly shows the orientation of the molecular 222 symmetry axes. The presence of these symmetry elements is consistent with previous structural and biochemical studies of the molecule.
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  • 137
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    Topotactical dehydration of chloritoid (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 416-421 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The dehydration of the silicate mineral chloritoid in air and in vaeuo has been investigated by single-crystal X-ray methods and high-resolution electron microscopy. Vacuum dehydration yields an amorphous product, but the reaction in air produces a topotactical transformation to an anhydrous structure with an alteration in the stacking arrangement and symmetry. To be consistent with these observed facts, considerable modification to one component of the structure is necessary, a structural model being proposed for the anhydrous variant.
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  • 138
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    Determination of crystal point group by a high-resolution electron microscope image (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 429-430 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Crystal symmetry is exposed in a high-resolution electron microscope image more clearly at the thick part than at the thin part of the crystal, through the dynamical scattering. The crystal point group can be determined by observing how the symmetry in the image changes with thickness. A proposed method is demonstrated with an example of a bismuth titanate, Bi7Ti4NbO21.
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  • 139
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    X-ray and neutron diffraction from liquid alkali metals (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 431-445 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: This paper deals with the accurate determination of the structure factors of three liquid alkali metals: Na, K and Cs. Special attention has been paid to the experimental aspects: the design of the X-ray and neutron goniometers including the sample holders and the corrections to be applied to the rough experimental results. An assessment of the accuracy achieved has been made, mainly by comparison with existing physical data. In order to interpret the final results, theoretical calculations with hard-sphere models have been carried out and a comparison with the results of computer experiments, based on more realistic potentials, has been made. Some physical quantities related to the structure factor (pair distribution function, direct correlation function, pair potential and electrical resistivity) have been calculated.
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  • 140
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    Dynamic deformation effects on the Debye–Waller factor (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 445-448 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The effect on the Debye-Waller factors of having scattering factors which depend on atomic motion is developed through the reciprocal-space formulation. The resulting dependence of the Debye-Waller B on the scattering vector is of a simple form when a shell model adequately represents the deformation of the electron distribution. Numerical results are presented, without any serious approximations, for the governing constant appropriate to six alkali halides and explicit results are given for ΔBk/Bk for NaF, NaCl and KCl. A comparison with the recent real-space formulation of March & Wilkins [Acta Cryst. (1978), A34, 19-26] suggests that the reciprocal-space approach might be more fruitful.
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    Determination of secondary-extinction-free values for the flipping ratio in polarized neutron diffraction (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 468-475 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In the analysis of data obtained by polarized neutron scattering, corrections for extinction are of vital interest. It is demonstrated that, in some materials like metal alloys, secondary extinction in samples obtained from ingots by standard methods is very unlikely to be described by a simple mosaic model. It is shown that cold working of the samples improves the sample properties in this respect. Examples of such treatment are given and a method is described to analyse R-on- rocking-curve data in order to obtain data corrected for secondary extinction.
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    On the vibrational average of diatomic molecular form factors: a study of the convolution approximation (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 476-481 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The zero-point vibrational average of molecular form factors for diatomic molecules is treated as an observable from X-ray diffraction measurements. This model allows exploration of the influence of a single internal vibration on FBragg(S). It is found that when anharmonic terms in the atomic vibration are included, then deconvolution to the static form factor, F(S;Re) is achieved. Neglect of the anharmonic terms gives rise to spurious sharp dipole features in the heavy-pseudo-atom charge densities, but not to the H-pseudoatom charge density. Non-rigid terms in the pseudoatoms are virtually negligible except for H where the non-rigid effect is as large as 6% in the hydrogen quadrupole scattering factor. The diatomic molecules studied include N2(1Σg+), CO(1Σ+), BF(1Σ+) and FH(1Σ+).
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  • 143
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    Temperature dependence of the Debye–Waller factor for magnesium measured by energy-dispersive diffractometry (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 482-484 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The Debye-Waller factor for powdered magnesium was measured in the temperature range 293 to 700 K by the energy-dispersive X-ray method. The results are compared with published theoretical calculations based on the quasi-harmonic and the anharmonic approximations. Anisotropy was found in the behaviour of the temperature factor B(T), with excellent agreement in the a axis direction between the experimental and theoretical calculations within the quasi-harmonic approximation. In the c axis direction, however, the experimental values at increasing temperature exceed the theoretical values, even in the anharmonic approximation.
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    On the significance of 'non-significant' reflexions (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 497-499 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The information content of so-called 'unobserved', or 'non-significant' reflexions obtained by diffractometer measurements has been experimentally studied, using data and input parameters for three previously deter- mined crystal structures. It can be concluded that even those reflexions having the largest σ(I)/I values contain significant information about both thermal and positional atomic parameters. It has been possible to carry out an acceptable refinement of one structure on the basis of only the set of structure factors discarded by the original investigator. Inclusion of the weakest reflexions in the refinements lowers the standard deviations, and so should be standard practice.
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    A simple statistical treatment of unobserved reflexions. Application to two organic substances (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 500-501 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A simple statistical method for estimating the unobserved reflexions is described together with its application to the solution, by means of direct methods, of the crystal structure of two organic compounds. The method proved to be successful in solving both structures for which more than 60% of the reflexions had not been measured because they were too weak.
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    Specific heat and compression curves of erbium (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 505-507 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Simple models for the thermal expansion of erbium, and for deducing the magnetic energy from the specific heat, are shown to give an approximate account of the facts. Values are given for the energy of magnetic ordering and the magnetic entropy.
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    Quantum chemistry of solids: the chemical bond and energy bands in tetrahedral semiconductors by A. Levin (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 508-509 
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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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    Structures in nature as a strategy for design by P. Pearce (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 510-510 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
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    An introductory guide to information sources in physics by L. R. A. Melton (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 510-510 
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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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  • 150
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    The calculation and interpretation of high-resolution electron microscope images of lattice defects (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 511-524 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Limitations on the calculation of high-resolution detail in electron microscope images of defects in crystals are discussed and it is shown how images of crystals with arbitrary strain can be calculated by means of a reinterpretation of the normal dynamical equations. An alternative approach, which in some cases is preferable for numerical calculations, is the method of periodic continuation. These methods, and various approximations to them, are applied to the study of high resolution images of edge dislocations. It is shown that at the 5 Å level of resolution, the column approximation is adequate for calculating the important features of weak-beam images of an edge dislocation with an extended core. However, when applied to the calculation of lattice fringes near a core, it may lead to serious error. Calculations are presented which show that, because of spherical aberration, care is required in the interpretation of lattice-fringe images near a dislocation core even for thin crystals.
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  • 151
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    Etude des défauts dans des monocristaux naturels de béryl. II. Etude de croissance (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 78-83 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Growth defects in natural single crystals of beryl have been examined by X-ray topography. The distribution and the configuration of the defects: dislocations, channels, growth bands and growth sector boundaries, are related to the development of the crystals in nature. For some Brazilian samples, characteristic stops and starts during their development and dissolution phenomena have revealed similar conditions of growth.
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  • 152
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    A real-time back-reflection Laue camera (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 95-98 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Real-time back-reflection Laue patterns have been made possible through the construction of a specially designed multiwire proportional chamber. This ability to view Laue patterns in live time on an x−y display scope has greatly reduced the magnitude of effort involved in orienting single crystals and of characterizing the nature of less than perfect crystals.
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    The orientation of apatite crystals in bone (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 99-103 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: In neutron-diffraction measurements of the orientation of apatite crystals, for studying the stress distribution in bone, it is necessary to remove substantially the collagen in order to reduce the incoherent scattering. Data from X-ray and neutron diffraction indicate the effect of chemical treatment with hydrazine and ethylenediamine and of heat treatment up to 650°C. Crystal growth commences above 500°C, with a slight sharpening of the curve of preferred orientation but without change of the preferred direction. Typically the half-width at half-intensity is reduced from 28° to 24° at 650 °C. Fortuitously, because of the differences of scattering amplitudes for the constituent atoms in apatite, the neutron pattern is much more informative concerning crystallinity than is the X-ray pattern.
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    Determination of the Burgers vector of perfect dislocations observed by X-ray topography in hexagonal single crystals (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 110-115 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Individual dislocations were observed in high-quality cadmium and zinc single crystals by means of transmission X-ray topography. The contrast of their images was characterized on the topographs as a function of the direction of the line, the Burgers vector and the diffraction vector. In addition, the theoretical contrast of perfect dislocations with all the possible Burgers vectors of the hexagonal lattice was computed by using a program which takes into account the crystal anisotropy. The comparison of experimental and theoretical results showed unambiguously that the long dislocation lines contained in the crystals have an a-type Burgers vector, while the loops and spiral dislocations have either a c- or c + a-type Burgers vector.
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    Détermination de l'intensité intégrée en step-scanning (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 116-118 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A process giving the limits of a peak measured by the step-scan method is described. This calculation is based on the research of the minimum of a convolution of the intensity. It is found on theoretical peaks (Gaussian and Lorentzian) that this algorithm gives less unbiased estimation of the integrated intensity than the one described previously by Lehmann & Larsen [Acta Cryst. (1974), A30, 580–584].
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    Piezoelectric and pyroelectric ionic displacements in Na(H3O)[I(OH)3O3] (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 104-106 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The d33 piezoelectric coefficient in sodium oxonium trihydroxotrioxoiodate (2−) is 4.3 ± 0.5 × 10−12 CN−1 at 298 K. The p3 pyroelectric coefficient is 4.3 ± 0.3 × 10−6 Cm−2 K−1 at 298 K, increasing to 14.5 × 10−6 Cm−2 K−1 at 220 K and becoming zero at about 137 K; p3 changes sign at lower temperatures. The absolute sense of the two coefficients at 298 K, determined with respect to the atomic arrangement, is given by d33〉0, p3 〈0. The Na+ ions are embedded within layers of I(OH)3O32− ions: the H3O+ ions are attached to these anion layers by strong hydrogen bonds. Compressive stress equivalent to finger pressure on a 1 mm2 crystal face displaces the Na+ ions toward the OH− surfaces and the H3O+ ions toward the O− surfaces of the anion layer by about 10−4 Å. An increase in temperature of 100 K displaces the positive ions in the same sense by about 2 × 10−3 Å. A similar model for elbaite tourmaline predicts an average cation displacement of 5–10 × 10−4 Å along the polar axis, on cooling the crystal through 100 K, consistent with the recent results of G. Donnay [Acta Cryst. (1977), A33, 927–932].
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    Quantitative analysis of multicomponent powders by full-profile refinement of Guinier–Hägg X-ray film data (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 107-109 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Full-profile analysis of microdensitometer-measured Guinier–Hägg X-ray powder film data (strictly monochromatized Cu Kα1 radiation) [see Malmros & Thomas (1977). J. Appl. Cryst. 10, 7–11] is here extended to treat a multicomponent system where two of the components are refinable. The method is demonstrated for the case of: (a) α-Bi2O3/KCl (standard), and (b) CaF2/SiO2 (α-quartz) together with a Mg(OH)2 matrix. In (a), a weight ratio Bi2O3/KCl of 1:1 gave an experimental result of 0.96 (9):1. In (b), a number of admixtures have been studied in the range 1–60 wt% SiO2 all with 10 wt% CaF2. The agreement between weight ratios and profile refinement results suggests that the formal temperature factors function as effective absorption correction parameters. It is thus shown that approximate quantitative analysis is feasible from Guinier-Hägg diffraction data without any previously determined calibration curve. Moreover, the method permits the use of all available overlapping data in the refinement of a structure without needing to exclude data from known impurities [see Waltersson, Werner & Wilhelmi (1977). Cryst. Struct. Commun. 6, 231–235]. This feature is likely to prove the most common application of the method.
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    Bragg-case diffraction curves from copper whiskers by the X-ray triple-crystal diffraction method (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 141-146 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The surface quality of copper whiskers grown by the hydrogen reduction of cuprous iodide has been investigated by measuring Bragg-case diffraction curves by means of X-ray triple-crystal diffractometry with Cu Kα1 radiation. The observed half-widths vary from whisker to whisker, probably owing to the existence of a very thin surface layer contaminated with oxygen and/or impurity atoms. When the surface is good in quality, the observed diffraction curves clearly show the asymmetry of the intensity profile and fit well with the convoluted curve calculated with the dynamical theory of X-ray diffraction for a perfect single-crystal. From the half-width of the diffraction curve showing the best fitting with the calculated curve, the f0220 value has been determined as 16.75 ± 0.08 with a dispersion correction f′ = −2.019, in excellent agreement with the theoretical value 16.76 given by Freeman & Watson [Acta Cryst. (1961), 14, 231–234].
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    Interprétation de Micromacles observées sur des faces (01.2) de l'hématite (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 163-165 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Mutual orientations of different lattices in haematite crystals have been recognized by studying the relationship between the shapes of the etch figures and the crystal structure. The twinning law based on the most stable face being the composition plane, therefore having two directions of strongest bonds in common, has been generalized. We show as an example that the only way of reconstructing the observed etch figures leads to the three directions of strongest bonding being nearly parallel.
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    The interpretation of real-space information from small-angle scattering experiments (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 166-175 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The distance distribution function contains all the accessible information about the scattering medium. It is possible to determine the following particle parameters from this function: maximum dimension of the particle, radius of gyration, and zero-angle intensity (molecular weight). The shape of the distance distribution function enables one to distinguish and to recognize directly and rationally the following types of particles: compact globular particles; particles elongated in one dimension, with constant and with variable cross-section; spherical vesicles. The thickness of flat particles as well as the inner and outer diameter of spherical vesicles can be determined from the distance distribution function. Inhomogeneous particles with at least two regions of electron densities differing in their signs show typical features in the distance distribution. These characteristics can be found without further assumptions, independently of the shape of the particle. For concentric shells with different electron densities it is possible to obtain some general information about their structure. Residual concentration effects cannot be overlooked in real space. The formation of dimers can be analyzed with the aid of the distance distribution function.
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    A reindexing of the X-ray powder diffraction pattern of β-LiAlO2 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 240-241 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: β-LiAlO2 was reindexed on the basis of an orthorhombic crystal system with cell dimensions: a = 5.283 (3), b = 6.306 (4) and c = 4.908 (2) Å.
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    Processing oscillation diffraction data for very large unit cells with an automatic convolution technique and profile fitting (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 225-238 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A method is described for the processing of X-ray diffraction data collected on an Arndt–Wonacott rotation camera particularly suitable for crystals with very large unit cells. Since often only single exposures can be obtained before the radiation has damaged such crystals, it is essential to select accurately those reflections which have fully penetrated the sphere of reflection. This requires not only a careful refinement of the crystal setting orientation but also a good knowledge of the mosaic spread plus beam divergence. The necessary parameters can be determined by convoluting the theoretically predicted diffraction pattern against the observed film in search of the maximum similarity. Films taken with the crystal misset by as much as 1° can readily be processed with rotational corrections reproducible to better than 0.01°. The many very weak intensities found in data derived from crystals with very large unit cells can be better measured by using a least-squares fit to a previously determined profile rather than by the usual integration process. Systematic variation of the profile across the surface of the film can be readily accommodated.
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    Crystal data and crystal growth of Pb5GeO7 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 251-252 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Transparent and light brownish single crystals of Pb5GeO7 were grown from a melt of composition 4.8PbO.GeO2 by spontaneous crystallization. The compound melts incongruently at 1014 K. The unit cell is orthorhombic with lattice constants a = 9.296 (2), b = 11.546 (2), c = 17.298 (5) Å; Dm (293 K) = 8.63 (4), Dx = 8.734 Mg m−3 for Z = 8. The space group is Pbca. Indexed X-ray powder data are given.
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    Crystal data for cis- and trans-dichlorobis(N-methylimidazole)palladium(II) (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 254-255 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: X-ray diffraction patterns show that the isomers cis and trans[Pd(NMeIm)2Cl2] have a triclinic unit cell, with a = 16.594 (2), b = 10.440 (4), c = 8.757 (1) Å, α = 64.99 (1), β = 83.73 (1), γ = 80.41 (1)°, for the cis complex and a = 11.030 (9), b = 9.393 (7), c = 7.239 (5) Å, α = 101.14 (1), β = 94.43 (1), γ = 98.39 (1)°, for the trans complex.
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    Crystal data for the chloride of tetrakis(imidazole) palladium(II), [Pd(ImH)4]Cl2 and the tetrachloropalladate of tetrakis(N-methylimidazole) palladium(II); [Pd(NMeIm)4] [PdCl4] (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 253-254 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The compounds [Pd(ImH)4]Cl2 and [Pd(NMeIm)4] [PdCl4] are triclinic with a = 13.167 (8), b = 9.922 (7), c = 7.253 (3) Å, α = 93.46 (5), β = 89.83 (6), γ = 98.34 (4)°, for the imidazole compound and a = 8.63 (1), b = 7.74 (1), c = 8.27 (1) Å, α = 73.1 (1), β = 63.1 (1), γ = 73.9 (2)°, for the N-methylimidazole compound. X-ray powder diffraction data are reported.
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    Crystal data for naphthaceno[5,6-cd]-1,2-dithiole–7,7,8,8-tetracyanoquinodimethane (DTT–TCNQ) (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 255-256 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The crystal data of naphthaceno[5,6-cd]-1,2-dithiole-7,7,8,8-tetracyanoquinodimethane, C30H14N4S2, have been determined from precession, Weissenberg and diffractometer techniques: monoclinic, space group Cc or C2/c, a = 19.252 (7), b = 8.656 (3), c = 13.879 (5) Å, β = 90.28 (3)°. Preparation method and powder data are presented.
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    Crystal data for the trimetaphosphates of lanthanum, cerium and praseodymium (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 257-258 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: LaP3O9, CeP3O9 and PrP3O9 are orthorhombic, space group C2221 and isomorphous with NdP3O9; lattice parameters and powder diffraction data are given.
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    The matching of rigid bodies; a program using Kabsch's procedure (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 258-258 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The program BMFIT, used to find the weighted best least-squares fit of two rigid bodies, has been modified to take advantage of a proposal by Kabsch in which iteration is avoided.
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    Tracé automatique des courbes d'égal facteur de Schmid (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 259-260 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The present paper describes a computer program for the automatic plotting of constant m contours (isostress contours).
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    A comment on `a simple method for measuring crystal densities' (Zamvil, Pludow & Fucaloro, 1978) (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 261-261 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    The use of ultrasonics for cleaning crystals (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 261-261 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Eleventh International Congress of Crystallography. Communicated Abstracts: Supplement to Acta Crystallographica (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 261-261 
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    Dimensions of Material Deposited under the Supplementary Publication Scheme (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 261-261 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Crystallographers (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 261-261 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Crystal data for the mesogenic material 4,4'-bis(pentyloxy)azoxybenzene (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 316-316 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: CH3(CH2)4OC6H4N: N(O)C6H4O(CH2)4CH3, C22H30N2O3; triclinic,P1 or P{\bar 1}, Z = 2; a = 19.78, b = 9.49, c = 7.92 Å; α = 47.7, β = 120.5 and γ = 117.6°.
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    The thermal expansion of 2H-MoS2 and 2H-WSe2 between 10 and 320 K (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 312-315 
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    Notes: The hexagonal cell dimensions a and c of 2H-MoS2 and 2H-WSe2 have been measured over the temperature range 10 to 320 K. In both compounds a increased linearly and c non-linearly with temperature, the linear coefficient of thermal expansion in the c direction being greater than that in the a direction for 2H-MoS2. In 2H-WSe2 the linear coefficients of thermal expansion in the a and c directions were approximately equal.
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    An inexpensive structure-model digitizing device (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 317-317 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Commission on Journals. Decisions taken at meetings in Warsaw, August 1978 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 317-318 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes and News (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 318-318 
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    Crystallographers (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 318-318 
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    Multicomponent alloy constitution bibligraphy by A. Prince (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 318-319 
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    Heteroepitaxial semiconductros for electronic devices edited by G. W. Cullen and C. C. Wang (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 319-319 
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    Developments in electron microscopy and analysis 1977 edited by D. L. Misell (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 319-320 
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    Diffracted beam–transmitted beam Borrmann X-ray topography in copper. A novel method of stereo depth topography (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 346-350 
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    Notes: The observed depths of dislocations, as measured from the exit surface of a copper single-crystal, are within a region of the crystal where μd, the kinematic linear absorption coefficient times the depth, is less than or approximately equal to unity. Splitting of the Borrmann wave into its diffracted and transmitted beam components is indicated in relatively perfect portions of the crystal near the exit surface.
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    Diffracted beam crystal centering and its application to high-pressure crystallography (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 374-378 
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    Notes: Deviations in the position of a crystal from the center of a goniostat and diffractometer alignment errors can be calculated from the observed angles for diffracted radiation. The present study includes a derivation of equations for the general setting (ω ≠ 0) and a scheme for transformation of these equations into other diffractometer coordinate systems. This method is illustrated by determination of centering errors for FeS in a diamond-anvil cell. In addition, unit-cell parameters for this crystal at high pressure are precisely determined with angular data collected by this technique.
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    An analytical method for the determination of the geometric and kinetic features of growing crystal faces (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 379-386 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The article deals with a method of analysis of the ΔI(t) curves giving the intensity variations of the light transmitted through a crystal face on which growth steps are spreading out. The method is based on the coupled investigation of both ΔI(t) and d3(ΔI)/dt3 and allows the characterization of the profile even when the crystal is weakly birefringent, and the determination of the spread velocity, both for a single step entering the measurement field and for a group of steps.
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    Confirmation and complementation of the conclusions from small-angle X-ray scattering of cellulose by direct electron-microscope observations (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 395-396 
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    Topics: Geosciences , Physics
    Notes: Small-angle X-ray scattering (SAXS) and electron microscopy (EM) are compared for effectiveness in determining structural features at the above-molecular level in cellulose. The uniformity of elementary fibrils suggested by SAXS is confirmed by EM. The SAXS pattern is shown via EM to arise from the fibrils rather than the interstices.
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    URL: http://dx.doi.org/10.1107/S0021889879012759
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  • 188
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    Can metastable crystal forms `disappear'? (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 396-397 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Woodard & McCrone [J. Appl. Cryst. (1975). 8, 342] claim that the nucleation of stable forms of certain substances may preclude the subsequent preparation of previously known metastable crystalline forms `often even in laboratories many miles away'. However, the literature on these substances does not indicate that any authentic metastable forms have ceased to be obtainable, and we see no reason to believe that the effects of seeding are other than local and temporary.
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  • 189
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    Lattice parameter, microstrains and non-stoichiometry in NiO. Comparison between mosaic microcrystals and quasi-perfect single microcrystals (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 387-394 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Twelve samples of three kinds of highly divided nickel oxide, prepared from nickel hydroxide at low temperature, have been compared from the double point of view of mean lattice parameter variation (uniform strain) and lattice microstrains (non-uniform strain). These samples are black non-stoichiometric NiO with a mosaic texture, a green stoichiometric NiO with the same mosaic texture and black non-stoichiometric NiO made up of tiny quasi-perfect single crystals (monolithic NiO). The textures of the three kinds of oxides have been inferred from electron microscopy and diffraction and X-ray diffraction. Crystallite sizes and microstrain values have been obtained from X-ray line broadening analysis. Deviations from stoichiometry have been obtained from chemical analysis. Correlations between uniform strain, non-uniform strain, texture and stoichiometry have been researched. It appears from the comparison of the results that uniform and non-uniform strains are insensitive to the extent of deviation from stoichiometry. The non-uniform strain is mainly due to the mosaic texture of the grains. The uniform strain related to the mean lattice parameter variation appears to be related to the small crystallite size. These two aspects are related to the mechanism of the oxide formation from the hydroxide.
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  • 190
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    `Randomness' in multiphase X-ray scatterers (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 398-399 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: It is shown that the correlation function and X-ray scattering of a random two-phase system are different from that of a scatterer formed from a random three-phase system by replacement of one of the phases with material of equal electron density to one of the other two (for example, pores filled with liquid of equal density to that of the support in a supported-metal catalyst).
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  • 191
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    Crystal data for cis and trans-dichlorobis(imidazole)palladium(II) (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 420-421 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The crystal data of cis- and trans-dichlorobis(imidazole)palladium(II), Pd(C3H4N2)2Cl2, C6H8Cl2N4Pd, have been determined from X-ray powder diffraction patterns. The compounds are triclinic, a = 10.197 (9), b = 9.107 (7), c = 8.034 (8) Å, α = 110.06 (7), β = 95.12 (8), γ = 91.22 (7)°, for the cis complex and a = 12.990 (6), b = 7.786 (3), c = 7.497 (4) Å, α = 109.57 (4), β = 93.12 (4), γ = 101.65 (5)°, for the trans complex.
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  • 192
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    Crystal data for PbGe[Ge3O9](h) (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 421-422 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Trilling crystals of PbGe[Ge3O9](h) were grown from the melt by spontaneous crystallization. The crystals develop pseudo-trigonal-prismatic habit. The unit cell is monoclinic but pseudo-rhombohedral. The probable space groups are C2/m, C2 or Cm. The lattice constants of the reduced monoclinic unit cell are a = 7.331 (7), b = 11.455 (3), c = 6.831 (6) Å, β = 141.97 (13)°. Dx = 6.029 Mg m-3 for Z = 2 formula units. The lattice constants of the pseudo-rhombohedral setting are a1 = a2 = 6.800 (6), a3 = 6.831 (6) Å, = β = 115.13 (19), γ = 114.76 (18)° and Z = 1. X-ray powder data are given. Improved crystal data of PbGe[Ge3O9](t) are also given.
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  • 193
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    Plot of packing program POP1 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 423-424 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An original program has been written which produces stereo drawings of molecular packing arrangements or 3D views of E-map peak-positions. Special attention was given to ease of operation.
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  • 194
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    A microprocessor-controlled optical incremental angle encoder system for the Picker FACS-I diffractometer (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 425-425 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879012917
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  • 195
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    A miniature device for compressive stress application (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 425-426 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879012905
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  • 196
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    Crystallographers (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 427-428 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 197
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    Computer programming for protein crystallographic applications, University of California at San Diego, 28–29 November 1978 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 426-427 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879012929
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  • 198
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    Space groups for solid state scientists by G. Burns and A. M. Glazer (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 428-428 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879012942
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  • 199
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    Glass, 1977 edited by Götz Götz (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 428-428 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 200
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    Small-angle neutron scattering of single crystals of aged aluminium–13 at.% magnesium alloy (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 429-431 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: X-ray, neutron and electron diffraction experiments have revealed the existence of internally ordered Guinier–Preston zones in Al-(8 to 15 at.%)Mg alloys; diffuse satellites oriented along (100) directions are observed near Bragg peaks and give rise to modulated contrasts by TEM. A small-angle neutron scattering experiment has been carried out on single crystals and a model is proposed for the interpretation of the observed pattern. The existence of concentration modulations is related to alignments of spherical GP zones along (100) directions.
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    URL: http://dx.doi.org/10.1107/S0021889879012966
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