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  • International Union of Crystallography (IUCr)  (2,395)
  • 2000-2004
  • 1985-1989
  • 1980-1984  (1,137)
  • 1975-1979  (1,258)
  • 1925-1929
  • 1983  (1,137)
  • 1976  (1,258)
Collection
Publisher
Years
  • 2000-2004
  • 1985-1989
  • 1980-1984  (1,137)
  • 1975-1979  (1,258)
  • 1925-1929
Year
  • 1
    Electronic Resource
    Electronic Resource
    A low-temperature apparatus for single-crystal diffractometry. The unit-cell dimension of α-quartz in the temperature range 86–298 K (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 14-17 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A detailed description of an automatic low-temperature apparatus to be used in single-crystal diffractometry is given. The crystal is cooled by a stream of nitrogen gas. Prevention of ice formation on the crystal is achieved by heating the outer parts of the gas stream by a conical metal device. The unit-cell dimensions of α-quartz have been determined in the temperature range 86–298 K with this apparatus on a four-circle diffractometer of type CAD-4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889876010418
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  • 2
    Electronic Resource
    Electronic Resource
    Stereographic X-ray reflection topography of dislocations in zinc (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 34-38 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: X-ray reflection topographs were taken of a zinc surface oriented about 1° from a basal plane. Basal dislocations are revealed in the topographs, and their apparent depth was determined using stereo pairs of topographs. The apparent depths observed in a complimentary pair of topographs using 10\bar 13 and \bar 1013 reflections were significantly greater than those observed in an asymmetric pair of topographs in which the same 10\bar 13 reflection was used. This difference is attributed to shifts of the image with respect to the dislocation position. Quantitative estimates of the image shifts and the actual depths of the observed dislocations are obtained from the measurement of apparent depths. Dislocations are visible over the range of depths from 1.7 to 4.5 μm.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889876010443
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  • 3
    Electronic Resource
    Electronic Resource
    Computer programs for radial distribution analyses of X-ray and electron diffraction data (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 253-254 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A set of Fortran programs for radial distribution function analyses of X-ray and electron diffraction data of liquid and amorphous samples is available. The programs relate, first, to the formation of a reduced intensity function, F(K) ≡ (I − 〈f2〉)/〈f〉2, where I is the coherent scattered intensity in electron units, K is 4π sin &thgr;/λ, and 〈f〉 is the average of the scattering factors. The experimental radial distribution function G(r) = 4πr[ρ(r)−ρ0], is derived as the Fourier sine integral of F(K).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889876011163
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  • 4
    Electronic Resource
    Electronic Resource
    Reliability in automated flatbed microdensitometers (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 257-258 
    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/S0021889876011199
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  • 5
    Electronic Resource
    Electronic Resource
    The detection of small differences in lattice constant at low temperature by an energy-dispersive X-ray diffractometer (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 286-290 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A cryostat has been designed for an energy-dispersive X-ray diffractometer so that the specimen can be measured between 1.48 K and room temperature. Three powder samples can successively be measured at a fixed temperature by rotating the cryostat in steps of 120°. This design is very suitable particularly for detecting a slight change or difference, if any, in lattice constant among samples. A typical example is described of detecting the difference in lattice constant between 92Mo and 100Mo.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889876011370
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  • 6
    Electronic Resource
    Electronic Resource
    A new computer program for contour maps of texture functions (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 254-256 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A Fortran program for plotting contour maps of texture functions is described. The program works at high speed and is very flexible in application. For input the values of the texture function, which have been measured or calculated on a grid of mesh points, are required. From these data, the single-level lines of a contour map are calculated and plotted. Format and caption of the contour map as well as the marking of the level lines can be individually chosen. In the present paper the program is applied to direct and inverse pole figures as well as to a three-dimensional orientation distribution function (ODF) of a silver sheet deformed by 99.3%.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889876011175
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  • 7
    Electronic Resource
    Electronic Resource
    Use of high and low temperature attachment for Weissenberg camera (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 258-258 
    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/S0021889876011205
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  • 8
    Electronic Resource
    Electronic Resource
    Crystal data for diphenyl tin sulphide trimer and n-dibutyl(ethylene-1,2-dithiol)stannane (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 507-508 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The compounds diphenyl tin sulphide trimer and n-dibutyl(ethylene-1,2-dithiol)stannane crystallize into space groups P21 and C2 respectively. The unit-cell parameters are reported.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889876012053
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  • 9
    Electronic Resource
    Electronic Resource
    Crystal data for some o-molecular compounds (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 361-364 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Crystal data (from single-crystal measurements) are reported for 19 different crystalline π-molecular compounds, representing 16 different chemical species (three polymorphic pairs are included). 13 of these molecular compounds have equimolar compositions, five have donor:acceptor ratios of 1:2 and the remaining one has composition (fluorene)3 :( 1,3,5-trinitrobenzene)4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889876011539
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  • 10
    Electronic Resource
    Electronic Resource
    Alimentation autonome en azote liquide: application à un dispositif basse température Stoe (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 369-370 
    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/S0021889876011576
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  • 11
    Electronic Resource
    Electronic Resource
    Präparation von biologischem Material und eine verbesserte Präparatträgerhalterung für Kiessig-Kameras (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 415-416 
    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/S0021889876011758
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  • 12
    Electronic Resource
    Electronic Resource
    Symmetry Aspects of M.C.Escher's Periodic Drawings (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 417-417 
    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/S0021889876011801
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  • 13
    Electronic Resource
    Electronic Resource
    Notes and News (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 417-418 
    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/S0021889876011813
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  • 14
    Electronic Resource
    Electronic Resource
    A semi-automated system for identifying crystalline materials with powder diffraction data (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 419-423 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A semi-automated system has been developed for identifying the components of a crystalline mixture according to correlations between the diffraction pattern of the mixture and the Hanawalt index of the Powder Diffraction File. The system is designed for use in the laboratory with modest computing facilities, e.g. a disc or tape-based 16 K mini-computer. In the computerized stage of the system those components which cannot contribute to the measured pattern are automatically eliminated. Subsequent manual interpretation of the results of the computer search, preferably with the support of a semi-quantitative elemental analysis, further reduces the number of possibilities.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889876011849
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  • 15
    Electronic Resource
    Electronic Resource
    On two methods of determination of particle size distribution functions by means of small-angle X-ray scattering (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 433-440 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The total X-ray intensity as a function of h (h is the radial coordinate in reciprocal space), scattered by an isotropic system of particles of equal shapes but of different sizes R, can, under certain conditions, be expressed as an integral over the particle size distribution function D(R), multiplied by a common single-particle function of hR which can be calculated from the assumed particle shape. In the first method D(R) is calculated from this relation by the method of least squares, in which values of D at a limited number of particle sizes are the unknowns. To avoid oscillations in the D curve, constraints are imposed on the D values. The proper weight to be assigned to these constraints must be determined by trial and error. The method has been adapted to suit various assumptions and requirements as to the shape of the particles, the type of distribution function to be calculated, and experimental conditions (slit or pinhole focusing). The second method is essentially the one described by Schmidt, Weil & Brill [X-ray & Electron Methods of Analysis, pp. 86–100. (1968), New York: Plenum], which, however, is adapted to the use of slit-smeared intensities. Both methods may give rise to artefacts in the calculated distribution functions in the range of the smallest particle sizes, which are sensitive to the setting of the various parameters and to experimental errors. However, the position and shape of the main maxima can usually be determined quite well. The agreement between the results obtained by the two methods is satisfactory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889876011874
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  • 16
    Electronic Resource
    Electronic Resource
    Crystallographers (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 512-512 
    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/S0021889876012120
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  • 17
    Electronic Resource
    Electronic Resource
    Structure Reports (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 512-512 
    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/S0021889876012132
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  • 18
    Electronic Resource
    Electronic Resource
    Index of Crystallographic Supplies (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 513-513 
    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/S0021889876012168
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  • 19
    Electronic Resource
    Electronic Resource
    Observation of lead Lα radiation from commercial X-ray tubes (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 370-370 
    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/S0021889876011588
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  • 20
    Electronic Resource
    Electronic Resource
    World Directory of Crystallographers. Fifth Edition (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 371-371 
    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/S0021889876012272
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  • 21
    Electronic Resource
    Electronic Resource
    Crystal mounter (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 416-416 
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    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/S002188987601176X
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  • 22
    Electronic Resource
    Electronic Resource
    International Tables for X-ray Crystallography (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 417-417 
    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/S0021889876011795
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  • 23
    Electronic Resource
    Electronic Resource
    Practical electron microscopy in materials science edited by J. W. Edington (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 418-418 
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    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/S0021889876011825
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  • 24
    Electronic Resource
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    Applications of liquid crystals by G. Meier, E. Sackamann and J. G. Grabmaier (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 418-418 
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    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/S0021889876011837
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  • 25
    Electronic Resource
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    Estimating unit cell volumes from powder diffraction data: the triclinic case (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 424-428 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: In the computer indexing of powder diffraction patterns, an advance estimate of the volume of the unit cell is extremely valuable. This paper describes a method for estimating it directly from powder-pattern data for the case of triclinic materials. The method involves an easily prepared graphical plot, the slope of which is proportional to the unit-cell volume. First, the diffraction lines are numbered consecutively, starting with the largest d value (N = 1). A plot is then made of 1/N versus d3. Theoretically, the resulting line has a slope of 3/(2πV) = 0.4775/V for triclinic compounds, where V is the unit-cell volume. Examination of the graphs plotted for a number of triclinic materials where the experimental data are of high quality shows that the slope consistently falls around 0.60/V. Hence, the volume of the unit cell and/or the calculated density can be estimated. In addition, this analysis gives a numerical measure of the fraction of possible diffraction lines actually observed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889876011850
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  • 26
    Electronic Resource
    Electronic Resource
    A computer-controlled triple-axis neutron spectrometer with CAMAC interface (1976)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 9 (1976), S. 444-453 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A description is given of the computer-controlled triple-axis neutron spectrometer system installed at the PLUTO reactor at Harwell. Following the operation of the original system for several years a number of major improvements have been made which have resulted in a highly reliable system which provides the users with very powerful and extensive facilities. Following a general description of the modified spectrometer, details are given of the new computerized control system which utilizes a CAMAC modular interface and the functions of the various programs which are now available to the users are described.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889876011904
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  • 27
    Electronic Resource
    Electronic Resource
    X-ray measurement of the static Debye–Waller factor of NbHx (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 251-256 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Integrated X-ray Bragg intensities from Nb single crystals have been measured as a function of H concentration and scattering vector along high-symmetry directions. The observed attenuation can be described in terms of a static Debye–Waller factor (DWF) due to the static displacements of the Nb lattice atoms around the dissolved H. The crystals were loaded with H in situ on the X-ray diffractometer. The static DWF was determined from the ratio of the intensities from a crystal with and without H. Corrections are necessary for several magnitudes which change with the lattice-parameter change and the change of the thermal displacements upon the uptake of H. The measured static DWF is proportional to the H concentration c(H/Nb) for c≤0.30 and the square of the scattering vector K2 for small K, as expected from theory. From analysis of the static DWF the static displacements of the Nb atoms closest to the H impurity u1 = 0.1 Å were determined.
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    URL: http://dx.doi.org/10.1107/S0021889883010328
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  • 28
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    Crystal data for 2-(4-methyl-2-pyridyliminomethyl)phenol and 2-(4,6-dimethyl-2-pyridyliminomethyl)phenol (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 276-276 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Crystal data for the Schiff bases 2-(4-methyl-2-pyridinyliminomethyl)phenol (salampy) and 2-(4,6-dimethyl-2-pyridyliminomethyl)phenol (saladimpy) are reported. Salampy: C13H12N2O, Mr = 212.0, P21/c, a = 11.772(4), b = 7.5386(7), c = 15.154(5) Å, β = 124.89 (2)°, V = 1103.1(4) Å3, Dm = 1.24, Dx = 1.28 g cm−3, Z = 4; saladimpy: C14H14N2O, Mr = 226.0, P212121, a = 21.585(5), b = 8.8285(8), c = 6.2952(6) Å, V = 1199.6(3) Å3 Dm = 1.22, Dx = 1.25 g cm−3, Z = 4. The JCPDS Diffraction File No. for C13H12N2O is 33-1999, for C14H14N2O 33-1998.
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    URL: http://dx.doi.org/10.1107/S0021889883010389
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  • 29
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    Crystal data for bis(η5-tert-butylcyclopentadienyl)hafnium(IV) dihydride dimer, [(η5-t-BuC5H4)2HfH(μ-H)]2 (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 277-277 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The air-sensitive title hydride [Hf(C9H13)2H2]2 was prepared by hydrogenolysis of (t-BuCp)2HfMe2 [Couturier, Tainturier & Gautheron (1980). J. Organomet. Chem. 195, 291–306] and crystallized from a solution in heptane or toluene and hexane. The compound is triclinic with the following cell parameters: a = 7.22(3), b = 10.31(4), c = 12.47(6) Å, α = 80.4(4), β = 74.6(4)°, γ = 72.1(3)°, V = 847 Å3, Z = 1, Dx = 1.67 Mg m− 3. Powder diffraction data were obtained from Debye–Scherrer photographs. The extended version of the paper examines several examples where Zr or Hf hydrides are monomers or dimers and shows that this structure is very similar to the related [(MeCp)2ZrH2]2 compound [Jones & Petersen (1981). Inorg. Chem. 20, 2889–2894]. This similarity and spectroscopic data show that the molecule probably has a center of symmetry situated between the two Hf atoms and the two bridging H atoms. The JCPDS Diffraction File No. for [Hf(C9H13)2H2]2 is 33-1996.
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    URL: http://dx.doi.org/10.1107/S0021889883010390
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  • 30
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    International Tables for Crystallography (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 284-284 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    URL: http://dx.doi.org/10.1107/S0021889883010444
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  • 31
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    On the X-ray reflectivity of elastically bent perfect crystals (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 295-303 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The integrated X-ray reflectivity of elastically bent, but otherwise perfect, crystals are calculated for Laue-type reflections covering the entire curvature range. Anomalous transmission and elastic anisotropy are taken into account, and it is shown that both these effects affect appreciably the reflected intensities for both weakly and strongly bent crystals. The validity of the reflectivity-versus-curvature relation thus obtained is experimentally confirmed for a number of reflections from silicon crystals. The implications of the experimental results to brittle fracture are discussed.
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    Use of high-symmetry zone axes in electron diffraction in determining crystal point and space groups (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 317-324 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A sequence of steps is given for making use of the information available on convergent-beam electron diffraction patterns from high-symmetry zone axes for crystal point- and space-group determination.
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    Observations on the phase transition in quartz by synchrotron-radiation X-ray topography (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 354-356 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: By use of a high-temperature camera designed for in situ synchrotron-radiation X-ray topography the α−β transition was investigated in a Z-cut synthetic-quartz sample. Preliminary dynamical observations on movement of the boundaries between α and β phases and α1 and α2 domains are reported.
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    The crystal structure of α-mercury(II) peroxide (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 357-357 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The crystal structure of α-HgO2 was determined using X-ray powder diffraction. The crystal is C-centered monoclinic, C2/m, a = 4.470(2), b = 5.459(2), c = 3.519(2) Å, β = 108.45°, Z = 2, Dx = 9.48 g cm− 3. The variable coordinates of oxygen atoms from the peroxide dumbbell were determined as x = 0.476, z = 0.280. The final R is 0.047. The JCPDS Diffraction File No. for α-HgO2 is 33-1489.
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    PROMETHEUS. A program system for investigation of anharmonic thermal vibrations in crystals (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 358-358 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: PROMETHEUS is a Fortran IV program system for investigation of anharmonic thermal vibrations in crystals, using elastic X-ray or neutron data. Three different anharmonic temperature-factor equations can be used, one of them up to sixth-order terms. The corresponding probability densities and mean effective atomic potentials can be calculated. Programs for correction of isotropic thermal diffuse scattering and of isotropic and anisotropic extinction are included. Fast averaging of symmetrically equivalent reflections combined with extended reflection statistics is possible. Calculations of Fourier syntheses and their errors and of Patterson functions can be carried out and the corresponding contour maps can be plotted.
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    The effect of finite detector slit height on peak positions and shapes in powder diffraction (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 508-511 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The finite height of the detector slit of a powder diffractometer has three observable effects: (1) the peak is shifted by an amount that is proportional to −cot 2θ; (2) the peak is broadened by an amount proportional to cot22θ; (3) an asymmetry is introduced into the peak shape that depends on cot32θ. If the underlying instrumental resolution function has a Gaussian shape, the slit height effects can be approximated, over a rather broad range of shapes for the vertical resolution function, by an Edgeworth series making use of one adjustable parameter. This peak shape function is compared with experimental observations and with other shape functions that have been proposed. A well characterized peak shape is at least as important as resolution when the data are to be used for structure refinement by the Rietveld technique, and diffractometers should be designed so as to keep the slit height within the range that leads to shapes that can be described mathematically. Diffractometers with multiple detectors can usefully have different vertical divergences for detectors that cover different angular ranges.
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    A method for collection of step-scan data on a CAD4 diffractometer, homogeneity of the monochromated primary X-ray beam (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 11-13 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A procedure for collecting protein data by a simulated step-scan method is described for a CAD4 diffractometer. The method allows one to collect 100–150 reflections per hour without any significant loss in accuracy, thus reducing the time spent on each reflection by a factor of 2–3 compared with the ω–2θ scan technique. A comparison between data collected for the protein phospholipase C by the present method and by the ω–2θ technique gives a reliability factor of 2%. Prior to this work the homogeneity of the X-ray beam from a graphite monochromator was determined, and the intensity cross section of the monochromatized X-ray beam showed that the total X-ray illumination of the crystal is practically unchanged regardless of the orientation of the crystal in the primary beam.
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    A computer program generating parameters useful in X-ray diffraction topography studies (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 577-578 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A simple Fortran computer program XRTDAT is described. This program generates data useful in the planning, execution and interpretation of an X-ray topographic experiment.
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    Industrial crystallization 81 edited by S. J. Jancic and E. J. de Jong (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 580-580 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    The sampling theorem and small-angle scattering (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 581-589 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: All information about the scattering sample obtainable from small-angle scattering data is shown to be contained in the discrete measured points of a scattering curve distorted by arbitrary collimation conditions, provided that the interval Δh between adjacent measured points fulfils the condition Δh ≤ π/L, where L is the largest correlation distance in the sample; h = 4πλ−1sinθ; λ is the scattered wavelength; and 2θ is the scattering angle. A simple technique has been developed for separation of part of the noise. It is shown that if the total time for measuring a scattering curve is held constant, a scattering curve recorded with Δh equal to the sampling-point interval π/L gives results like those obtained for a scattering curve recorded with a measured point distance smaller than that sampling-point interval. Therefore, Δh should be chosen to be small enough to guarantee that Δh ≤ π/L. Furthermore, a technique has been developed to calculate missing data points from the measured intensities. The condition Δh ≤ π/L has been found to be important for this calculation.
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    Crystal-structure refinement by profile fitting and least-squares analysis of powder diffractometer data (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 611-622 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The refinement of crystal structures using X-ray powder data in a two-stage method is described. (1) The integrated intensities of the individual reflections are derived by a profile fitting method in which the profile shapes are accurately defined using an experimentally determined instrument function and the sum of Lorentzian curves. (2) These values are then used in a powder least-squares refinement for structure determination. The results obtained with three simple structures (silicon, quartz and corundum) gave R(Bragg) values of 0.7 to 2.5%. The necessity of correcting for preferred orientation and the importance of proper specimen preparation are also discussed.
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    Lattice-parameter measurements of PbHPO4 single crystals by the ratio method (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 623-628 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Temperature dependences of PbHPO4 single-crystal lattice parameters were measured by the ratio method in the range 158–421 K. Below the ferroelectric phase transition (Tc = 310 K) lattice parameter b increases non-linearly with decreasing temperature while all others decrease linearly. The ratio method was generalized to the monoclinic crystal system for this purpose.
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    Correction for escape in X-ray spectra measured using a Ge detector (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 641-644 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: X-ray spectra measured with a germanium detector can be corrected for escape. A numerical procedure to perform the correction has been implemented. The method employs a point by point subtraction and allows for energy-dependent detector resolution.
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    Asymmetrically grooved monolithic crystal monochromators for suppression of harmonics in synchrotron X-radiation: erratum (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 648-648 
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    Notes: A typographical error has occurred in Hashizume [J. Appl. Cryst. (1983). 16, 420–427]. The first two complete sentences on page 425 should read: A attains a minimum value of 0.024 at bII = 0.27, where about half of the initial fundamental intensity is preserved. The initial rise of the fundamental intensity, which occurs in the range 1.0 〉 bII ≥ 0.64, is accounted for by a close examination of the overlap pattern of R(1)HI and, R(1)0II at the relevant bII values: the shifted and extended peak profile of R(1)0II admits the high-angle tail of R(1)HI and rejects the low-angle flank of R(1)HI, and the gain due to the former more than compensates for the loss caused by the latter.
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    Diagrammes de poudres de l'iminostilbene, C14H11N, de l'iminodibenzyle, C14H13N, et de son derivé: le chloro-3 iminodibenzyle, C14H12ClN (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 649-649 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: X-ray powder data have been obtained for the three title compounds, fundamental members of a group of psychotropic drugs. For the first two compounds, the crystal structures of which have previously been solved [Reboul, Cristau, Soyfer & Estienne (1980). Acta Cryst. B36, 2683–2688; Reboul, Cristau, Estienne & Astier, (1980). Acta Cryst. B36, 2108–2112], the powder patterns were indexed on the basis of an orthorhombic unit cell with the lattice constants a = 8.22 (1), b = 20.40 (1), c = 6.03 (1) Å, space group Pnma for C14H11N; C14H13N is monoclinic, space group P21/c with a = 11.60 (1), b = 11.27 (1), c = 20.05 (1) Å, and β = 126.5 (1)°. C14H12ClN is also monoclinic, P21 or P21/m, with Z = 2, a = 11.68 (1), b = 8.08 (1), c = 12.13 (1) Å and β = 95.6 (1)°. The JCPDS Diffraction File Nos. for these compounds are: C14H11N 34-1995; C14H13N 34-1996, C14H12ClN 34-1994.
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    Measurement of the atomic coordinates of a Kendrew-type model from two projections (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 658-659 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    A computer program for the deconvolution of X-ray diffraction profiles with the composite of Pearson type VII functions (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 653-657 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A computer program for the deconvolution of X-ray diffraction profiles has been written in Fortran IV. The deconvolution procedure is based on the minimization of the difference between the observed data function and a calculated function, where the latter is the convolution of the instrumental function and the true data function approximated with an analytical expression. The composite of two asymmetric Pearson type VII functions was assumed to represent the true data function, and the simplex method was used for the minimization. The stability of convergence and the influences of the truncation effect and the step width of intensity data on the deconvoluted profile were examined. The computer program can deconvolute the X-ray diffraction profile in moderate computation time without generating spurious oscillations due to the truncation effect.
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    The f.c.c.+tetragonal two-phase region of the Cu–Ni–Zn system (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 99-102 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The f.c.c. + tetragonal two-phase region of the Cu–Ni–Zn system has been delineated, and unit-cell parameters along the boundaries determined. Apparently anomalous parameter measurements prevented the determination of the tie lines. A pattern of diffraction broadening from the tetragonal phase common to both the two-phase and single-phase regions was related to the variation in lattice spacing of the tetragonal phase along the boundary. Reasons for this broadening are discussed.
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    Detwinning cell for high-transition-temperature atmosphere-sensitive ferroelastic crystals (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 96-98 
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    Notes: A universal cell is reported for detwinning ferroelastic crystals, with transition temperatures that range from 300 to 1300 K, in a controlled atmosphere. A carefully oriented compressive stress on the order of 0.1–1 MN m−2 is applied to the twinned crystal at room temperature. The crystal temperature is raised from 300 K through the phase transition and is slowly lowered again under stress. The cell has been used to detwin crystals of Na5W3O9F5 with a Curie temperature of 800 K in an atmosphere of flowing high-purity oxygen, and crystals of Rb2KMoO3F3 with a Curie temperature of 328 K in air. Successful detwinning is demonstrable by the complete conversion of high-angle multiple-component line profiles diffracted by the as-grown crystal to single-component reflection profiles.
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    An error assessment of single-crystal 2πdata from four-circle diffractometry (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 126-132 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The criteria developed in the error analysis of 2θ powder data for cubic and uniaxial phases [Frevel (1978). J. Appl. Cryst. 11, 184–189] are extended to biaxial single-crystal data. A methodology is described for applying the focusing matrix method to exhaustive sets of 2θ data for pinacoid and prism reflections measured on a four-circle diffractometer. A spheroidal crystal of hyperpure Si is used to calibrate a Syntex P{\bar 1} automated diffractometer and to establish an effective wavelength for graphite-monochromated Mo Kβ1β3 radiation. A high-quality single-crystal of cis-[bis(7,9-dimethylhypoxanthine) (ethylenediamine)platinum(II)] hexafluorophosphate, [Pt(C2H8N2)(C 7H8N4O)2].(PF6)2, serves as a test case for comparing the normal least-squared analysis with the focusing matrix method. It is concluded that an absolute accuracy greater than one part in 2000 for cell constants of biaxial crystals is difficult to achieve from automated four-circle diffractometer data (2θ ≤ 40°) for non-spheroidal crystals with linear dimensions ca 0.2 mm.
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    Replacement of monochromator and proportional gas counter by mercuric iodide detector in X-ray powder diffraction (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 136-137 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Low-resolution and therefore low-cost mercuric iodide detectors have successfully been applied to replace the combination of a graphite monochromator and a proportional gas radiation counter used in X-ray diffractometers. The mercuric iodide detector requires a lower DC bias of only 200 V rather than the 1500 V bias needed for the proportional gas counter. The much better stopping power of HgI2 allows higher counting efficiency and therefore a better signal-to-noise ratio. Results are shown for X-ray powder diffractions of polycrystalline cubic silicon and tetragonal HgI2.
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    Le tétrabromomercurate(II) de monométhylammonium (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 142-143 
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    Notes: Bis(monomethylammonium) tetrabromomercurate, (CH3NH3)2HgBr4, 2CH6N+.Hg2+.4Br−, is monoclinic, space group P21/c. Unit-cell dimensions are: a = 7.979(4), b = 13.351(4), c = 11.289(4) Å, β = 96.36(2)°, Z = 4, Dm = 3.25, Dx = 3.24 Mgm−3. The compound undergoes a phase transition at low temperature. The JCPDS Diffraction File No. of this compound is 33-1997.
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    Protein model building by the use of a constrained–restrained least-squares procedure (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 144-150 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The use of a macromolecular model building program, CORELS, which fits a series of constrained groups to a set of approximate guide coordinates, while simultaneously restraining the stereochemistry between groups, is described for protein molecules. The results of an application of this program to hen egg white lysozyme are discussed.
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    Crystal data for antimony molybdenum oxide Sb2MoO6 (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 143-143 
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    Notes: The powder data for antimony molybdenum oxide Sb2MoO6 are reported. This compound is triclinic, P{\bar 1}, with a = 7.481(4), b = 7.504(3), c = 10.120(1) Å, α = 70.43(3), β = 70.91(4), γ = 83.34(7)°; U = 505.9(5) Å3; Z = 4; Dx = 5.74 Mg m−3. The structure is of the fluorite type but it is distorted. Pseudo-monoclinic cells as reported by Parmentier, Courtois & Gleitzer [Bull. Soc. Chim. Ft. (1974), 1–2, 75–77] or that obtained with program TRACER [Lawton & Jacobson (1965). Mobil Oil Corporation Research Department; Lawton (1967). Mobil Oil Corporation Research Department] are also considered and discussed. Neutron diffraction gives further evidence of the triclinic lattice. The JCPDS Diffraction File No. for Sb2MoO6 is 33–1491.
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    Reciprocal lattice and Ewald construction as an experiment for use in lectures (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 157-158 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Microdiffraction from stacking faults and twin boundaries in F.c.c. crystals (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 171-175 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Electron microdiffraction patterns have been obtained from regions of diameter about 15 Å in thin crystals of stainless steel containing twin boundaries and stacking faults. The diffraction spots show splittings which are characteristic of the type of defect present as a result of interference effects in the coherent convergent electron beam. The observations of spot splitting are in good agreement with calculations based on simple theoretical models. In conjunction with previous work on antiphase domain boundaries [Zhu & Cowley (1982). Acta Cryst. A38, 718–724] these results suggest that the observation of spot splitting is of general relevance for the study of all planar faults in thin crystals.
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    Routine recording of diffuse scattering from disordered molecular crystals (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 192-197 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: We describe the use of conventional Weissenberg equipment to record in a routine manner the diffuse scattering from disordered molecular crystals. The diffuse image is digitized using an Optronics P1700 scanner and is corrected for background and other errors before subsequent rewriting as an undistorted reciprocal-lattice section in a form suitable for easy interpretation. The resolution of the method is discussed.
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    A new optical method and apparatus `HAUP' for measuring simultaneously optical activity and birefringence of crystals. I. Principles and construction (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 204-211 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A new and accurate method has been developed by which all the components of the anisotropy of the optical susceptibilities can be determined. The apparatus based on this method has been constructed, and named as HAUP (High-Accuracy Universal Polarimeter). The basic principle is to measure the intensity of the light beam, which is propagated successively through a polarizer, a specimen, and an analyser, as functions of azimuth and deflecting angle from the crossed-Nicols condition. Thus the method is characterized by its extreme simplicity, which prevents systematic errors. Considerations and tests of inevitable systematic errors are made. The systematic errors originating in the parasitic ellipticities of the polarizer and analyser are found to be serious for the measurements of optical activity; appropriate solutions to remove them are devised here. Sensitivities of measurements of optical activity and birefringence by the HAUP method reach 4.8 × 10−8 and 2.2 × 10−6 respectively, the accuracy being 4.2 × 10−3 and 2.2 × 10−3 respectively. By using HAUP it has become possible to measure simultaneously all the components of optical activity, birefringence and rotation of optical indicatrix of any crystals, including those belonging to the monoclinic and triclinic systems. These measurements can be made from about 400 K down to 10 K. Also, simultaneous determinations of electrogyration and electrooptic coefficients have become feasible by applying electric fields to crystals.
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    Double hexagonal superstructure of Au–Mg alloy containing 20 at.% Mg studied by high-voltage high-resolution electron microscopy (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 233-238 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: High-resolution observations of Au–20.2 at.% Mg alloy have been carried out by using a 1 MV electron microscope. The many-beam images with the [001] axial illumination are interpreted in terms of the double hexagonal superstructure of 9a0−4H type. With the aid of computer simulations by the multislice method, it is revealed that two kinds of interpretable image are obtained for different specimen thicknesses at the optimum defocus. The imaging conditions are discussed in comparison with the orthorhombic structure of the D023 type.
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    Reciprocal-lattice-compatible representation of linear position-sensitive detector output (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 257-258 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: For the X-ray case relating to a small crystal and not involving a monochromator, the (Δω, Δ2θ) intensity array for a Bragg reflection, derived from use of a linear position-sensitive detector and arranged as for an ω/θ scan, can be relatively simply scaled to correspond with the distribution around a reciprocal-lattice point in the plane of diffraction.
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    Difference thermal analysis of crystalline solids by the use of energy-dispersive X-ray diffraction (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 259-263 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A method is described to study the structural behavior of solids subjected to various temperature programs. The instrumentation consists of a high- or low-temperature device, a temperature programmer, a system for energy-dispersive X-ray diffraction and a data processing and storing unit and allows the fully automatic acquisition of series of spectra. A strong data reduction is performed by summing up difference diagrams. Plotting the resulting values versus temperature yields curves comparable to those obtained by differential scanning calorimetry (DSC) or thermal gravimetry (TG). A kinetic evaluation as used in the case of DSC or TG curves is possible. The method was applied to study the thermal behavior of a mixture of ammonium nitrate with zinc oxide. The curves indicate the strong anisotropic thermal expansion of the ammonium nitrate phase IV below 323 K, its transition to phase II at 325–329 K and the solid-state reaction with zinc oxide within the temperature interval of 353–383 K.
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    A rapid and precise method of measuring Kendrew-model coordinates with theodolites (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 270-273 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The Kendrew-model coordinates of KDPG aldolase have been measured with the use of two theodolites which are improved versions of a conventional surveyor's transit. The four angular measurements are converted to Cartesian coordinates and a minimum-error estimate with a minicomputer interfaced to the theodolites. The positions of 1677 atoms of the asymmetric unit of KDPG aldolase were measured by two of the authors in four working days or at the rate of about 60 atoms h−1. The standard deviations of the bond distances and angles of the model obtained were ± 0.04 Å and about 7°, respectively. The mathematics of the various conversions are presented.
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    Crystal data for nickel and cadmium α-L-alaninates (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 279-281 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Powder data for bis(α-L-alaninato)nickel(lI) tetrahydrate (monoclinic), bis(α-L-alaninato)cadmium(II) trihydrate (hexagonal) and bis(α-L-alaninato)cadmium(II) (orthorhombic) are reported. Ni(C3H6NO2)2.4H2O: Mr = 306.9, C2, Cm or C2/m, a = 20.34(1), b = 6.48(9), c = 9.73(7) Å, β = 93.0(3)°, V = 1283(28) Å3, Z = 4, Dm = 1.54(3), Dx = 1.56 Mg m−3, Cu Kα (λ = 1.5418 Å); Cd(C3H6NO2)2.3H2O: Mr = 342.6, P3112, P3121, P3212 or P3221, a = 6.37 (1), c = 25.5(7) Å, V = 899(32) Å3, Z = 3, Dm = 1.86(4), Dx = 1.90 Mg m−3, Cu Kα; Cd(C3H6NO2)2: Mr = 288.6, a = 5.45(2), b = 9.19(6), c = 18.08(4) Å, V = 907(11) Å3, Z = 4, Dm = 2.00(5), Dx = 2.11 Mg m−3, Cu Kα. The JCPDS Diffraction File Nos. are: 33-1991 for Ni(C3H6NO2)2.4H2O; 33-1992 for Cd(C3H6NO2)2.3H2O; 33-1993 for Cd(C3H6NO2)2.
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    An interactive program for the interpretation and simulation of Laue patterns (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 281-283 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An interactive Fortran IV program is described which allows the orientation matrix of a crystal to be determined and refined without ambiguity, from a transmission or reflection Laue photograph. The indexing method is that of Riquet & Bonnet [J. Appl. Cryst. (1979), 12, 39–41] applied to a small number of data (less than ten) and adapted for interactive use. The verification of calculated solutions or even the trial-and-error search for the right solution is made by means of the visual comparison between the experimental diagram and simulated patterns displayed on a graphic screen. In addition, the rotation angles for setting the crystal to any new orientation may be computed.
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    Rational functions as profile models in powder diffraction (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 289-294 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Rational functions, the ratio of two polynomials, are shown to be good approximations to powder diffraction profiles. These functions are generalizations of the Lorentzian, the modified Lorentzian, and the profile model of Parrish [Parrish, Huang & Ayers (1976). Trans. Am. Crystallogr. Assoc. 12, 55–73]. The simplest of these functions is of the form f(x) = 1/(1 + A1x2 + A2x4) with constants A1 and A2 that describe the shape of the profile, x = 2θ − 2θ0, and 2θ0 the position of the peak maximum. This function approximates very well Pearson VII distributions with exponents between 1 and 3. An asymmetric profile model with different A1, A2 parameters for the two halves of the peaks was fitted to silicon X-ray powder diffraction profiles and gave unweighted agreement factors from R2 = 0.02 to 0.04 for peaks varying from 28 to 137° 2θ.
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    The determination of crystallite-size and lattice-strain parameters in conjunction with the profile-refinement method for the determination of crystal structures (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 309-316 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: It is shown that the current status of the least-squares profile-refinement method, for the determination of crystal structures from X-ray and neutron powder diagrams, allows the simultaneous determination of crystallite-size and lattice-strain parameters. As profile-shape functions the Voigt, pseudo-Voigt and Pearson VII functions are considered. Formulae are obtained enabling structure refinement and size-strain analysis in the same computer run.
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    Residual stresses in cubic materials with orthorhombic or monoclinic specimen symmetry: influence of texture on ψ splitting and non-linear behaviour (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 325-340 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A quantitative formulation is given of the X-ray diffraction determination of (elastic) lattice deformation in a direction determined by two angles ψ and φ with respect to the specimen frame: the so-called sin2ψ method giving full credit now to crystallographic texture. In most cases of practical X-ray stress analysis, (residual) stresses are evaluated by the traditional sin2ψ, method using quasi-isotropic X-ray elastic constants depending on the lattice plane {hkl} chosen for the measurement but not on the directions φ and ψ. For the case of a textured specimen, however, the single-crystal elastic bitensor components should be coupled to the orientation distribution function (o.d.f.). At variance with most papers published on this subject, which describe the texture using ideal texture components, a general method is developed making full use of relevant o.d.f. theory. It is demonstrated that for orthorhombic specimen symmetry no ψ splitting occurs in contrast with the case of monoclinic specimen symmetry. The theory developed is used to explain some experimental results published previously. All calculations use Reuss's theory of elasticity which neglects the mutual coupling of the crystallites.
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    On `forbidden' reflections in calcia- and yttria-stabilized zirconia (CSZ and YSZ) (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 357-357 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Corrections to a paper by Schoenlein, Hobbs & Heuer [J. Appl. Cryst. (1980), 13, 375–379] are given.
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    A simple method to cut a single crystal in any desired direction (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 360-360 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Crystallographers (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 360-361 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Report of the Executive Committee for 1981 (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 361-361 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Small-angle scattering with azimuthal asymmetry (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 384-389 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Small-angle scattering spectra which lack azimuthal symmetry indicate structural anisotropy. For data which exhibit elliptical azimuthal symmetry, the system under investigation has generally been modelled by aligned rotational ellipsoids for the inhomogeneities. It is shown that the scattering centers do not necessarily have to be ellipsoidal, but only that they have azimuthal symmetry around some unique axis within the sample. The scattered intensity may then be described by an ellipsoidal function. The Guinier approximation can also be made for inhomogeneities with only azimuthal symmetry.
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    The growth and perfection of crystals of ammonium dihydrogen orthophosphate, NH4H2PO4. I. Dislocation characterization in self-nucleated crystals (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 390-398 
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    Notes: A combined theoretical analysis and experimental study has been made of the nature of dislocations which propagate in the prismatic and pyramidal growth sectors of ammonium dihydrogen phosphate (ADP). In general the line energies of the dislocations formed in both the sectors are less than 45 eV nm−1. A few higher-energy dislocations (123 eV nm−1) were characterized in the prismatic sectors. The line directions of dislocations which are formed in the pyramidal sectors are such that they propagate towards the growth-sector boundaries and cross into the prismatic sectors. Alternatively, they follow the growth-sector boundaries and emerge at the intersection of adjacent faces. Few, if any, dislocations propagate within these sectors. Consequently, although dislocation-controlled mechanisms of growth may contribute to the growth of the {101} faces of ADP in the early stages of growth, other mechanisms will dominate at longer times. In contrast, the prismatic sectors are more imperfect, containing both screw and mixed dislocations. For these sectors spiral-growth mechanisms are more likely to dominate at all stages of growth.
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    New procedures for quantitative studies of diffuse X-ray scattering (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 407-414 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Equations are derived for errors due to counting statistics in the determination of local order parameters and interatomic displacements from the diffuse X-ray scattering from solid solutions or nonstoichiometric compounds. The Georgopoulous–Cohen procedure is employed, which permits the determination of displacements for individual (AA and BB) pairs. It is shown that certain analysis procedures and a large variation in the ratio of scattering factors through the measured volume in reciprocal space improve the accuracy of the separation of the various contributions to the intensity with this procedure, particularly with respect to the terms due to displacements. Therefore, a short-wavelength radiation (Mo Kα, for example) is sometimes desirable. Weighting the measured intensities with respect to the counting errors also improves the separation. The new procedures also facilitate the analysis of high-temperature measurements and data from ternary systems.
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    Asymmetrically grooved monolithic crystal monochromators for suppression of harmonics in synchrotron X-radiation (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 420-427 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: To suppress unwanted harmonics in crystal-diffracted synchrotron X-radiation, monolithic grooved-crystal monochromators have been studied in theory and experiment. Simply by building non-parallel groove walls in a perfect crystal, the overlap of dynamical diffraction ranges on the two crystals is canceled for higher harmonics, while a partial overlap is preserved for the fundamental, leading to a substantial improvement in fundamental-to-harmonics ratio in the diffracted beam. A grooved silicon 111 monochromator with wall angles of 0 and 7° delivers a beam of harmonic contamination better than 3.3% at fundamental wavelengths between 1.2 and 1.6 Å with a beam intensity exceeding 50% of that available from a standard channel-cut crystal. Silicon 331 and 511 versions can achieve harmonic contaminations well below 0.1%. Asymmetrically grooved monochromators can work as stable wavelength scanners free from harmonics requiring no delicate control of angle.
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    Crystal data for rhombohedral Pb3[Ge2O7]isotypic with Pb-barysilite (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 430-430 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Metastable barysilite-like Pb3[Ge2O7] was obtained from the melt at a sufficiently high cooling rate together with stable Pb5Ge3O11, α-PbGeO3, and a homologous series of other metastable lead germanates. The crystal data derived from an indexed powder diagram are a = 10.2960(6), c = 39.805(4) Å, space group R{\bar 3}c, Dm = 7.18, and Dx = 7.188 Mg m−3 for Z = 18. The JCPDS Diffraction File No. for Pb3[Ge2O7] is 33-1487.
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    Notes and News (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 438-438 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    A variable-temperature sample container for low-temperature neutron powder diffraction (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 449-452 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A variable-temperature sample container was developed for the neutron powder diffraction study of crystal structures and phase transitions in solidified gases. It consists of two coaxial tubes made of boron-free fused silica and fitted with heating coils and thermocouples. The exchange space between the tubes is filled with low-pressure helium gas controlled by two fine needle valves. Used in conjunction with a centre-stick-type liquid-helium cryostat and a proportional temperature controller, it maintains a powder sample of about 8 cm3 volume at a constant temperature anywhere in the 4.2 to 77.4 K temperature range. Its stability is not worse than ±0.15 K and the liquid-helium consumption is about 1 litre a day above 17 K, increasing up to 6 litres a day at lower temperatures. It can also be used for the preparation of fine-grained powder samples directly from the gas phase.
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    An absolute intensity standard for small-angle X-ray scattering measured with position-sensitive detectors (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 473-478 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Silica sols have been evaluated as a means of determining the incident beam intensity using position-sensitive detectors. Analysis of the total integrated small-angle X-ray scattering yielded an electron density of the suspended silica particles that was within 4% of the electron density of amorphous silica. The sols were found to be particularly well suited for use with position-sensitive detectors and represent a convenient, rapid, and accurate means to determine the incident beam intensity.
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    Assessment of parameter accuracies in profile analysis of white-beam neutron powder diffraction experiments (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 479-485 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: One of the problems arising in profile analyses of white-beam powder diffraction experiments is that in order to assess the reliability of the refined structure parameters allowance must be made not only for errors in the actual powder data but also for uncertainties in the various wavelength-dependent corrections involved. As a means for such assessments the present work provides a general method in which the incident white neutron flux spectrum is assumed to be measured and combined with the other wavelength-dependent factors to form a set of effective incident intensities with known statistical properties for the diffraction peaks. Given that appropriate models are used for both the powder spectrum and the effective fluxes, the unknown model parameters and their accuracies can be estimated optimally through a single least-squares fit of the available experimental data. By applying the formalism to a real nickel powder measurement, it was shown that the precision of the parameter estimates may depend considerably on the errors of the wavelength-dependent corrections, unless these are known with much higher accuracies than the diffraction pattern. In the example this proved true especially for the scale factor and the temperature factor.
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  • 81
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    Diffraction line profiles and Scherrer constants for materials with hexagonal crystallites (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 512-518 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Diffraction line profiles and Scherrer constants for use with various measures of diffraction broadening are derived for right hexagonal prisms. A method is described for obtaining the size of crystallites with this form and a comparison is made with a cylindrical model. The technique is applied to annealed ZnO powder obtained from the thermal decomposition of Zn3(OH)4(NO3)2. The Fourier method is used to show that the crystallites are hexagonal prisms with an average height and edge length of 213 and 87 Å and with the z axis parallel to the axis of the prism and x or y parallel to an edge.
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  • 82
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    Monolithic double-grooved-crystal monochromators with tunable harmonic suppression for neutrons and X-rays (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 524-531 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The principal methods of employing double-crystal reflection for harmonic rejection are briefly reviewed. The effect of using non-equal d spacings (dispersion) is considered. A new type of perfect-crystal monochromator consisting of a monolithic combination of a pair of grooved crystals a and b is described. The monochromaticity (degree of harmonic suppression) M(β) is tuned by tilting groove a with respect to groove b by an appropriate angle β. The tilting is achieved in a simple way through a pair of helical springs. With three reflections in the first and two reflections in the second groove M(β0) values between about 300 and 100 have been measured for X-rays at energies ranging from 6.72 to 9.86 keV and at a bandwidth ΔE/E∼1.5%. β0 is the tilting angle for which M(β) is optimized. Once aligned the monochromator is a very simple unit, which can be mounted on any standard goniometer head and which can be used for both X-rays and thermal neutrons.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889883010948
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  • 83
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    Eccentricity corrections for a modified Debye–Scherrer camera (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 532-534 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: By substituting a thin flat powder specimen for the conventional cylindrical sample in a modified Debye–Scherrer camera [Frevel, DeLeeuw & Albe (1982). Norelco Rep. 29, 2, 38–39], well defined diffraction profiles representative of the entire sample are obtained. The peak of such a diffraction profile can be measured quite accurately so that for that reflection the effective center of the diffracting sample may be determined from the bracketing diffraction peaks of an internal standard.
    Type of Medium: Electronic Resource
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  • 84
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    Detector aperture size in the conventional estimation of integrated intensity in the \def\lambdabar{\ifvmode\noindent\fi{\hbox{$\lambda$}\kern-0.35em\raise0.7ex\hbox{-}\kern0.2em}}\lambdabar"/20 scan mode (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 572-573 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: In respect of the traditional wide-aperture procedure for the measurement of integrated intensity, the practice of varying the detector aperture width from reflection to reflection as a function of tan θ is shown to be erroneous in relation to the ω/2θ scan mode: in most cases, no adjustment is needed at all.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889883011012
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  • 85
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    Crystal data for Rb2CoCl4.2H2O (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 575-575 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: This compound is triclinic, probably isostructural with Rb2MnCl4.2H2O, the space group is P1 or P{\bar 1}, a = 6.50 ± 0.04, b = 6.99 ± 0.04, c = 5.58 ± 0.03 Å, α = 92.8 ± 0.1°, β = 97.2 ± 0.1°, γ = 65.4 ± 0.1°, V = 228.76 ± 0.06 Å3, Z = 1, Dm = 2.94 ± 0.03, Dx = 2.96 g cm−3. The precession method and Zr-filtered Mo Kα radiation (γ = 0.7107 Å) were used. The description of the specimen preparation, chemical analysis, morphology and comparison with similar substances have been deposited.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889883011036
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  • 86
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    Crystal data for CuGaxIn1−xTe2 (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 576-576 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A series of samples in the system CuGaxIn1−xTe2, 0 ≤ x ≤ 1, has been synthesized and characterized by X-ray diffraction. All the samples have a chalcopyrite-type structure, the unit-cell parameters a and c and the ratio c/a changing linearly with x. The unit-cell parameters for the compounds with x = 1, 0.80, 0.65, 0.50, 0.30, 0.15 and 0 and the powder diffractometer data for x = 1, 0.5 and 0 are given at 298 K. CuGaTe2: a = 6.021(2), c = 11.937(5) Å, V = 432.75 Å3, Dx = 5.96 g cm− 3; CuGa0.80In0.20Te2: a = 6.053(2), c = 12.039(4) Å, V = 441.09 Å3, Dx = 5.99 g cm− 3; CuGa0.65In0.35Te2: a = 6.084(2), c = 12.107(7) Å, V = 448.14 Å3, Dx = 5.99 g cm−3; CuGa0.50In0.50Te2: a = 6.107(2), c = 12.177(7) Å, V = 454.15 Å3, Dx = 6.01 g cm−3; CuGa0.30In0.70Te2: a = 6.144(2), c = 12.296(7) Å, V = 464.16 Å3, Dx = 6.01 g cm−3; CuGa0.15In0.85Te2: a = 6.168(3), c = 12.355(10) Å, V = 470.04 Å3, Dx = 6.03 g cm−3; CuInTe2: a = 6.195(2), c = 12.418(6) Å, V = 476.58 Å3, Dx = 6.04 g cm−3. The JCPDS Diffraction File Nos. are: 34-1500 for CuGaTe2; 34-1498 for CuInTe2; 34-1499 for CuGa0.50In0.50Te2.
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    Crystallographers (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 580-580 
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    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/S0021889883011103
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  • 88
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    ICOTOM-6 edited by S. Nagashima (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 580-580 
    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/S0021889883011127
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  • 89
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    A double-source double-crystal X-ray spectrometer for high-sensitivity lattice-parameter difference measurements (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 599-605 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A method of measuring the difference between the lattice parameter of a region of an unknown sample and that of a region of a standard reference crystal to a sensitivity of 1 part in 109 is presented. Problems inherent in multiple-beam arrangements due to sample strains and non-uniformity have been overcome by the use of a new double-source arrangement in which the two X-ray beams sample the same spot on a crystal under study. Ways of identifying and preventing errors from significant mechanical and thermal effects arising in the sensitivity region explored are indicated.
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  • 90
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    Qualitative and quantitative morphological study on α and β phases of ammonium pentaborate tetrahydrate (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 637-640 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A qualitative and quantitative morphological study on the α and β phases of ammonium pentaborate tetrahydrate has been carried out. Crystals of the two phases were obtained by slow evaporation from aqueous solutions. Usually the α phase was obtained with {101}; {\bar 101}; {011} and {110} as crystal forms, a high percentage of the crystals (99%) were twins, with a twofold axis parallel to c as the twin law. When MgCl2.6H2O was added to the solution, the β phase was obtained as prismatic crystals elongated along [\bar 110] with {111}, {\bar 111 } and {001} as crystal forms. Generally, these crystals were also twins, with a twofold axis parallel to [110] as twin law. A qualitative and quantitative morphological study showed the α-phase crystals to have the theoretical growth forms, while the crystal forms of the β phase were explained by the presence in the solution of (H2O)6Mg2+ and Cl− ions.
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  • 91
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    Application of in situ synchrotron X-ray topography to the study of a solid-phase transformation: crystallography of the transition in pure titanium (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 646-648 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: With a high-temperature camera, designed for in situ synchrotron radiation X-ray topography, the crystallography of the α → β transition in titanium has been studied.
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  • 92
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    A new magnesium aluminium zirconium oxide, Mg5+xAl2.4−xZr1.7+0.25xO12 with -0.4≲x≲0.4 (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 649-649 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The title compound has been synthesized by sintering oxide mixtures between 1975 and 2175 K. It decomposes at or below ca 1875 K. Quenched to room temperature, the phase is trigonal with ao = 3.2496(1), c0 = 25.221(1) Å, V = 230.65(2) Å3, Z = 1, Dm = 3.95(1) g cm−3, refraction indices εD293 K = 1.805(5), ωD293 K = 1.855 (5) and birefringence Δ′ = 0.05. The JCPDS File No. for magnesium aluminium zirconium oxide is 34-1495.
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  • 93
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    FINAX: a computer program for correcting diffraction angles, refining cell parameters and calculating powder patterns (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 651-653 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A computer program is described, whose purpose is the refinement of cell parameters from X-ray or neutron diffraction data. It is of particular use when working with powder diffraction patterns, as it has the possibility of (a) correcting the measured diffraction angles from reference reflections and of (b) calculating a theoretical powder diffractogram, including intensities. A minimum of crystallographic information has to be given and input is partially in free format. E.s.d.'s in cell parameters, as well as in the volume, are calculated. It handles α1−α2 splitting and calculates, apart from the theoretical line positions, also a more realistic position of where to expect a given reflection on the film.
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    URL: http://dx.doi.org/10.1107/S0021889883011292
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  • 94
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    Prices of Acta Crystallographica and Journal of Applied Crystallography (1983)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 16 (1983), S. 659-660 
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    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/S0021889883011334
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  • 95
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    Crystallographic relationship between human and hen-egg lysozymes. I. Methods for the establishment of molecular orientational and positional parameters (1976)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 32 (1976), S. 320-325 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In order to determine what values of rotational and translational parameters will best allow a large fragment of a protein molecule to explain the diffraction from another protein, a correlation function between Fo and Fc must be defined. Various such correlation functions are discussed; the scalar product ΣFo2(h)Fc2(h) is recommended for establishing the rotation, but the residual is better for the translation. It is shown that the calculation of the latter is not computationally impracticable. A large fragment of the hen-egg-white lysozyme molecule was used as a model for human lysozyme; rotational and translational searches were successful, and the unrefined residual was 49%. Wilson's distribution functions are shown to apply to lysozyme surprisingly well. One consequence of this is that the results of Parthasarathy & Parthasarathi [Acta Cryst. (1972). A28, 426-432] may be used to derive a value of the average error in the coordinates.
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  • 96
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    Contributions to the chemistry of Mo and W. XVIII. The structures of the triclinic and orthorhombic modifications of WO3 (1976)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 32 (1976), S. 342-344 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The structure of the triclinic modification of WO3 in terms of the O → W electric dipoles is proposed. In the same way, based on the relationships with the structures of MoO3 and WO2Cl2, the structure of the orthorhombic modification of WO3 is proposed.
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  • 97
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    Commission on Crystallographic Apparatus (1976)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 32 (1976), S. 351-351 
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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/S0567739476000818
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  • 98
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    Structure–property relations by R. E. Newnham (1976)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 32 (1976), S. 351-351 
    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/S056773947600082X
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  • 99
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    Application of theoretical intensity distribution curves to the analysis of disordered ZnS–CdS and ZnS–ZnSe crystals (1976)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 32 (1976), S. 409-411 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The possibility is discussed of applying the theoretical intensity distribution formulae to the structural analysis of solid solution crystals of ZnS-CdS and ZnS-ZnSe with stacking faults. It is pointed out that the irregular shape of the photometric curves, the appearance of intensity maxima connected with areas of disordered type structure, and splitting of the diffuse reflexions, renders impossible the application of theoretical intensity formulae. Theoretical intensity curves, obtained for the model of a structure with stacking faults, are proposed for structural analysis.
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    URL: http://dx.doi.org/10.1107/S0567739476000946
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  • 100
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    Lattice parameters and tilted octahedra in sodium–potassium niobate solid solutions (1976)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 32 (1976), S. 434-446 
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    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Measurements of lattice parameters and intensities of difference reflexions have been made for all compositions of Nal - xKxNbO3, both at room temperature and above. Structural models are proposed for each phase found.
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    URL: http://dx.doi.org/10.1107/S0567739476000983
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