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  • International Union of Crystallography (IUCr)  (2,580)
  • 1980-1984  (1,211)
  • 1975-1979  (1,369)
  • 1935-1939
  • 1984  (1,211)
  • 1979  (1,369)
  • 1935
Collection
Publisher
Years
  • 1980-1984  (1,211)
  • 1975-1979  (1,369)
  • 1935-1939
Year
  • 1
    Electronic Resource
    Electronic Resource
    Curve analysis of small-angle scattering by triaxial body models using a graphic display device (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 628-628 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An interactive program using a graphic display device for the analysis of small-angle scattering has been developed. It includes the curve fitting of experimental data to theoretical results calculated through a triaxial body approximation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879013510
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  • 2
    Electronic Resource
    Electronic Resource
    X-ray television area detectors for macromolecular structural studies with synchrotron radiation sources (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 1-9 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Two-dimensional X-ray diffraction patterns may be recorded quantitatively by means of X-ray-to-electron converters which are scanned in a television-type raster scan. Detectors of this type are capable of operating over the whole range of counting rates from very low to higher than those with which other types of converters can deal. The component parts of an X-ray television detector are examined and the limits to the precision of the measurements are analysed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879011663
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  • 3
    Electronic Resource
    Electronic Resource
    On the possibility of utilizing holographic schemes in X-ray microscopy (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 19-24 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: X-ray holography schemes are analyzed. It is shown that they have a very low aperture ratio, and this limits the size of objects from which a hologram can be recorded. It is indicated that holography schemes can be constructed on the basis of the methods of X-ray diffraction optics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879011699
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  • 4
    Electronic Resource
    Electronic Resource
    Small-angle X-ray data processing for planar multilayered structures. I. Theory (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 42-48 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The Fourier transform values are obtained by multiplying the integrated intensities by the correction factor C(h). The problem of calculating the correction factor for biological specimens which have a multilayered structure is treated. Allowance is made for the transverse size of the specimen, the disorientation in the specimen (ω), the divergence of the X-ray beam (ε), the size of the repeating unit and the curvature of the sphere of reflection. The correction factor C(h) is given by C(h) = Ω[1 + 2γh2]1/2 exp (πδ2)exp (−Ω2[1 + 2γh2]), where γ = (ω2 + ε2)/2(Ω2d2) and where Ω is the diameter of the hth order disc when ω = ε = 0. The formula for C(h) applies to specimens which remain stationary during the X-ray experiment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879011742
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  • 5
    Electronic Resource
    Electronic Resource
    Pyroelectric temperature analysis as a method for study of ferroelectric transitions in polycrystalline materials (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 54-56 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The transition temperature of ferro- and antiferroelectric crystals can be simply determined by continuous pyroelectric temperature analysis (PTA) of unsintered pressed powder. In order to avoid excessive stored charge the samples were not previously treated by a polarizing electric field. Experiments performed with (NH4)2SO4, KH2PO4 and NH4H2PO4 showed the transition points with a precision of 1°C.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879011766
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  • 6
    Electronic Resource
    Electronic Resource
    Five new polytypes and polytypic change in PbI2 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 57-59 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Five new PbI2 polytypes, 8H(1232), 10H(11112112), 10H(112222), 22H[11(22)5] and 30R[111313]3, were solved by the X-ray diffraction method. It was found on polytypic change that (a) the 2H polytype is changed into various polytypes on heating at 130°C and most of these further change to 12R[13]3 on heating at 260°C; (b) the polytypes 4H, faulted 4H, 14H, 22H, 26H and 30R with layer structures similar to the 12R[13]3 are fairly stable at high temperatures; (c) the 2H-30R [111313]3 transformation occurs reversibly.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879011778
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  • 7
    Electronic Resource
    Electronic Resource
    Orientations mutuelles observées sur des cristaux d'hématite (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 66-69 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The reactivity of hematite depends among other factors on the morphology of the crystal. The choice of the orientation of the reference axes has been made with the help of stereographic projection combined with the morphology of the etch figures on the different faces of the crystal. That the most stable face of a crystal corresponds to the composition plane is shown for crystals of hematite from Elba.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879011791
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  • 8
    Electronic Resource
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    Etude des défauts dans des monocristaux naturels de béryl. I. Observations des dislocations (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 70-77 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The lattice defects of beryl single crystals from Brazil and Madagascar have been studied by X-ray topography. Two types of linear defects are observed: channels and grown-in dislocations. Slip systems and Burgers-vector moduli are determined. Some calculations of directions of minimum dislocation energy are given and they are in quite good agreement with the observations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879011808
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  • 9
    Electronic Resource
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    FN: A criterion for rating powder diffraction patterns and evaluating the reliability of powder-pattern indexing (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 60-65 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: At present, over 30 000 powder diffraction patterns are available as references. It is proposed that the patterns on file as well as new patterns submitted for publication be assigned quantitative quality factors. A simple-to-use figure of merit, FN, covering both accuracy in the measurement of the positions of the diffraction lines and completeness of the pattern, has been derived: FN = (1/|{\bar \Delta 2 \theta}|) (N/Nposs), where Nposs is the number of independent diffraction lines possible up to the Nth observed line and |{\bar \Delta 2 \theta}| is the average absolute discrepancy between observed and calculated 2θ values. This figure of merit provides a rapid evaluation of powder patterns, in much the same way as the R factor provides a rating for single-crystal structure determinations. This figure of merit also provides a means to assess the reliability of a unit derived solely from powder data. At present FN ranking scheme is shown to be superior to de Wolff's M20 for ranking patterns. It is recommended that use of the latter be discontinued for that purpose. Guidelines are given on the use and implementation of the FN rating of powder diffraction patterns.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188987901178X
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  • 10
    Electronic Resource
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    Gandolfi attachment for a Debye–Scherrer camera (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 126-126 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A standard Debye–Scherrer camera can be readily converted to operate in the Gandolfi mode by the addition of a simple attachment. The attachment replaces the usual camera cover; no changes to the original powder camera are required and its inherent accuracy is preserved.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879011912
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  • 11
    Electronic Resource
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    New crystal data for silver sulphide sulphate, Ag8S3SO4 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 129-130 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The title compound was recognized from the new and unexpected powder pattern of aged precipitates obtained by mixing solutions of excess silver nitrate and sodium thiosulphate under specified conditions. The possible crystalline impurities were identified and conditions were established to yield a pure product. The brown microcrystalline material is tetragonal with a = b = 7.201; c = 10.220 Å. It is a solid electrolyte, has an irreversible transition point at 246°C and melts at 405°C. Method of preparation and powder data are given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879011948
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  • 12
    Electronic Resource
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    Computer-generated standard stereographic projections (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 133-134 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Two Fortran programs have been written. The first determines the coordinates of points on a standard stereographic projection, and the second plots these points. The programs may also be used to draw pole figures of so-called `ideal' sheet textures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879011961
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  • 13
    Electronic Resource
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    Crystal data for calcium fluoride silicon oxide (CaF2.SiO2), a dehydration product of fluorapophyllite (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 131-132 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Powder data for a previously unreported dehydration product of fluorapophyllite (KCa4Si8O20F.8H2O) are presented. The reflexions are indexed on the basis of a tetragonal cell with a = 6.937 ± 0.003 and c = 8.488 ± 0.004 Å, (c/a = 1.2235 ± 0.0008). The d spacings and intensities correspond to the unindexed data for CaF2.SiO2 in the JCPDS file (Card No. 20-1050) and the refined cell dimensions are identical, to within the experimental error. Single-crystal data have not yet been obtained for this phase.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188987901195X
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  • 14
    Electronic Resource
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    Profile analysis of diffractometer data (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 134-134 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A computer program has been written for the evaluation of integrated intensities from X-ray diffractometer data. It has been compiled for IBM 360/65 and HP 2100A. The Lehmann–Larsen profile-analysis method [Lehmann & Larsen (1974). Acta Cryst. A30, 580–584] has been used. For weak reflections, profiles obtained from well defined, neighbouring reflections are employed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889879011973
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  • 15
    Electronic Resource
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    A semiautomatic coordinate measuring device for molecular models (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 135-135 
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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/S0021889879011997
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  • 16
    Electronic Resource
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    A status monitor for the Elliott rotating-anode X-ray source (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 136-136 
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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/S0021889879012000
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  • 17
    Electronic Resource
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    Model drawing programs: manufacture of masks to produce optical transforms (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 135-136 
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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/S0021889879011985
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  • 18
    Electronic Resource
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    A low-cost Richards box for superimposing molecular models on three-dimensional electron density maps (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 137-137 
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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/S0021889879012012
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  • 19
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    Synchrotron Radiation Symposium, European Physical Society Fourth General Conference, York, England, 25–29 September 1978 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 137-138 
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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/S0021889879012024
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  • 20
    Electronic Resource
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    Union Office, Change of Address (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 138-138 
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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/S002188987901205X
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  • 21
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    Crystallographers (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 138-138 
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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/S0021889879012048
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  • 22
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    Teaching Crystallography for Today's Sciences, Summer School, Erice, Sicily, Italy, 6–16 September 1977 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 138-138 
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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/S0021889879012036
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  • 23
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    Copying Fees and Copyright Law (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 138-139 
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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/S0021889879012061
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  • 24
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    Determination of intersubunit distances and subunit shape parameters in DNA-dependent RNA polymerase by neutron small-angle scattering (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 176-185 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: In all organisms the multi-subunit enzyme DNA-dependent RNA polymerase catalyses the first basic step in gene expression, the transcription of DNA into RNA. The neutron small-angle scattering effects were studied in the Guinier region by applying the contrast-matching technique. Isotopic labelling was realised by culturing fully deuterated E. coli cells in a heavy-water medium containing deuterated substrates. One or two completely deuterated components (subunits) of polymerase holoenzyme (composition formula α2ββ′σ, molecular weight 497000) were recombined with the remaining natural (`hydrogenated') subunits for these neutron measurements. Measurements are presented of radii of gyration R, overall shapes, and pair distances d, of three components (subunits α2β,β′) in RNA polymerase of E. coli. The subunits β′, β and α2 are obviously rather elongated in situ and exhibit (as scattering-equivalent prolate ellipsoids) axial ratios of about 7:1 up to 9:1. The intersubunit centre of gravity distances were analysed to be 7.3 ± 0.8 nm for β−β′, 8.2 ± 1.2 nm for α2−β′ and 7.0 ± 1.7 nm for α2−β.
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    URL: http://dx.doi.org/10.1107/S0021889879012140
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  • 25
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    A perfect-crystal neutron polarizer as an application of magnetic prism refraction (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 186-191 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: It is demonstrated experimentally that the well known spin-selective deflection of neutrons transmitted through a static magnetic field region with triangular geometric boundaries combined with the high angular resolution of a non-dispersive double-crystal arrangement can be used to polarize a thermal neutron beam to a degree close to unity at reasonably low laboratory fields of 1.0 to 1.5 T.
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    URL: http://dx.doi.org/10.1107/S0021889879012152
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  • 26
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    The small-angle neutron scattering facility at the SAFARI-1 reactor (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 192-200 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A long-wavelength neutron scattering facility at the SAFARI-1 reactor is described. Neutrons of wavelength between 5 and 15 Å can be selected. Features of the facility are the use of microwave guides as neutron conductors, flexible guide-pipe configuration and automatic sequential sample changing. Examples are given of measurements on radiation-induced voids in copper, aluminium, Al-0.4%Si and Al-0.1%In after neutron irradiation and magnetic scattering in US and in 80US-10UC-10UC2.
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    URL: http://dx.doi.org/10.1107/S0021889879012164
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  • 27
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    The use of nuclear emulsions in X-ray topography: improvement of the development methods (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 201-204 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The development is critical in recording X-ray topographs since it takes a long time and determines the final quality of the pictures. It is shown that, in most cases, it is possible to decrease both exposure time and development time and still obtain pictures of good quality. Standard conditions of development should be used to achieve higher resolution only. This new standard may be of great use with the modern high-power sources.
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    URL: http://dx.doi.org/10.1107/S0021889879012176
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  • 28
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    The doping method in quantitative X-ray diffraction phase analysis (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 205-208 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The doping method in quantitative X-ray diffraction phase analysis is described. The method involves the addition to the investigated system of known amounts of the components, the weight fractions of which are to be simultaneously determined. The weight fraction of a component is related to the intensities diffracted by that component and by any non-added component, before and after doping. The method can also be applied to systems containing unidentified components by analysing for only those components of interest, as well as for amorphous-content determination.
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    URL: http://dx.doi.org/10.1107/S0021889879012188
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  • 29
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    Determination of strain distribution in elastically bent materials by X-ray intensity measurement (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 209-220 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A method for quantitative determination of local curvature in elastically bent perfect crystals is described. The method is based on X-ray intensity measurements, and a comparison of experimentally determined values with those derived from diffraction theory gives satisfactory agreement. The method was applied to determine the strain gradient and strain concentration in the vicinity of the notch of an elastically bent crystal. The experimental results were compared with those derived from a similar model based on continuum mechanics. Possible applications of the X-ray method are discussed to obtain experimental solutions to strain analyses which, when approached by continuum mechanics, pose formidable mathematical obstacles.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188987901219X
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  • 30
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    A solid-state transformation in 1,5-dichloroanthraquinone (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 239-239 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: 1,5-Dichloroanthraquinone undergoes a solid-state transformation at 470 K. The two modifications are very similar, except that a is greater than b above the transition temperature and the inverse is true at room temperature.
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    URL: http://dx.doi.org/10.1107/S002188987901222X
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  • 31
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    A high-temperature focusing X-ray powder camera with new features (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 221-224 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A film-type X-ray high-temperature (up to about 2250 K) powder camera using the Guinier focusing principle in transmission is described. Use is made of a germanium monochromator. The powder specimen is spread without adhesive on a horizontal supporting film of refractory material, and rotates about a vertical axis. The support is surrounded by a cylindrical furnace of thin tantalum sheet enclosed in a chamber which can be evacuated or filled with an inert gas. The X-radiation enters and leaves the chamber through beryllium windows. The film holder is situated outside the chamber. The sample temperature is measured by thermocouples and optical pyrometry. Problems due to the coating by evaporated material of the silica glass window used to observe the specimen are obviated by the use of a transparent shield which can be rotated to give fresh surfaces when needed.
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    Crystal data for isotypic Cs2[M(CN)4].H2O compounds, M=Pt, Pd and Ni (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 241-242 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Cs2[Pd(CN)4].H2O and Cs2[Ni(CN)4].H2O were found to be isotypic with the known hexagonal Pt compound which shows an unusual helical chain of six [Pt(CN)4]2− groups in the unit cell, space group P61 or P65. The crystal data are a = 9.559 (2) and c = 19.308 (4) Å, Dm = 2.87 (4), Dx = 2.912 Mg m−3 for the Ni compound, and a = 9.704 (2), c = 19.388 (4) Å, Dm = 3.12 (4), Dx = 3.115 Mg m−3 for the Pd compound. X-ray powder data are given.
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    Crystal data for Na3Mg2P5O16 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 244-244 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Na3Mg2P5O16 is monoclinic, P21/c, Z = 2, with unit-cell parameters a = 5.177 (1), b = 6.853 (1), c = 18.628 (5) Å, β = 90.00 (4)°.
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    Semi-metals & narrow-bandgap semiconductors by D. R. Lovett (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 262-262 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    Comparison and optimization of smoothing procedures for small-angle X-ray scattering curves. Polynomial fitting and modified frequency filtering (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 267-274 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The filter theory allows one to compare the efficiencies of smoothing procedures widely used in the field of small-angle X-ray scattering. This method is demonstrated for polynomial fitting and modified frequency filtering. Optimized and objective smoothing parameters are determined for both procedures through the knowledge of variance reduction factors, transfer functions of the filters, the largest value of the spatial frequencies of the scattering curve and the distortions caused by the smoothing procedures. The comparison of the efficiency of polynomial fitting and frequency filtering clearly shows the superiority of the latter; therefore, this method has to be preferred.
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    Détermination expérimentale de la fonction d'orientation – son application dans le calcul des bandes de diffraction (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 332-338 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The influence of orientation on the powder diagrams produced by lamellar structure systems is studied in the case where the bidimensional lattice is very limited and where the layer structure is complex. The orientation distribution must be included in the numerical integration which leads to the line diffraction profile. The technical measurement of the real experimental orientation is discussed. An example is given showing the influence of the orientation on the interference function in the absolute scale.
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    Geometrical problems with a position-sensitive detector employed on a diffractometer, including its use in the measurement of stress (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 339-345 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Defocusing errors associated with the use of a one-dimensional position-sensitive proportional counter on a powder diffractometer are considered. These errors are small in the measurement of residual stress and it is not necessary to apply mathematical corrections, especially if the X-ray tube is aligned properly. Correspondingly, these errors are small for high-angle peaks in any reflection experiment compared with the present detector resolution. The equations presented allow for an evaluation of this error in most equipment configurations.
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    Determination of local atomic configurations for binary substitutional alloys (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 351-356 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A method is described whereby the complete distribution of first-nearest-neighbor atomic configurations can be determined from experimental short-range order coefficients for binary substitutional f.c.c. alloys. The process involves the computer simulation of the structure represented by the experimental αi by a Gehlen–Cohen-type procedure, followed by the classification of each atom of a given species in the model as one of the 144 crystallographically distinct nearest-neighbor types. These simulation and searching procedures are then used to demonstrate the consistency of the information one can expect to obtain from a given set of αi by `close fitting' to different numbers of coordination shells. It is shown, for example, that a six-shell close fit to a selected set of αi can yield a solution with a mean relative deviation of about five per cent for the nearest-neighbor configuration concentrations.
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    Simple methods of aligning four-circle diffractometers with crystal reflections (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 357-359 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Simple methods of aligning four-circle diffractometers with crystal reflections are devised. They provide the methods to check (1) perpendicularity of χ plane to the incident beam, (2) zero point of 2θ and linearity of focus-χ center-receiving aperture and (3) zero point of χ.
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    Total thermal neutron cross sections of Al, Si, Cu, Zn, Ge, Pb and Bi single crystals (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 399-400 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Experimental values of the cross sections of Al, Si, Cu, Zn, Ge, Pb and Bi at room temperature for several neutron energies between 2 × 10−3 and 10−1 eV, are reported. The measurements were repeated for a Bi single crystal at T = 80 K.
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    Absorption correction and normalization of X-ray small-angle scattering data for materials producing intense scattering at extremely low angles (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 401-402 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Some materials of low absorption that contain particles in the several thousand Å range can produce an intensity of small-angle scattering that is a significant fraction of that of the transmitted beam. This is quite apparent in the range of a few s scattering angle when a Bonse–Hart small-angle scattering diffractometer is used. A method was developed that allows an accurate absorption correction to be calculated when the scattering by the sample can be approximated by an exponential function in the range of 0 to 5 s double Bragg angle 2θ. Variation of sample thickness allows the correction method to be checked.
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  • 42
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    Crystal data for Na4Mg2Si3O10 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 405-406 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: An indexed powder pattern is reported for Mg2Na4O10Si3. The unit cell is orthorhombic, a = 10.584 (7), b = 14.328 (7), c = 10.457 (7) Å. Transition to a cubic phase, a = 7.440 Å, occurs at 918 K. A Na-deficient tetragonal phase was also observed.
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    A simple furnace for neutron diffraction studies (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 403-404 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A simple yet effective high temperature furnace for heating crystals or powder specimens for neutron diffraction studies on a θ/2θ diffractometer is described. The furnace can maintain samples at temperatures up to 1573 K, in air, with a stability of ± 4 K for periods of many hours. Specimen temperature is uniform within 12 K, or much less with the use of a silica sleeve.
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    Powder diffraction data for compounds in the series Nax(Ca3±xNax)Al2O6 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 407-410 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Indexed powder diffraction data are presented for Ca3Al2O6 and its sodium-containing solid solutions. Powder patterns of the cubic and orthorhombic phases calculated from the crystal structure data are compared with the observed patterns. Indexed data are presented for the monoclinic phase, which is stabilized by sodium and silicon. The so-called tetragonal phase is shown by electron diffraction to be orthorhombic, pseudo-tetragonal. It probably has the symmetry Pcaa with a = b = 10.8599 (9), c = 15.1234 (20) Å.
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    Crystal data and molecular packing of drug charge-transfer complexes. I. Promethazine picrate (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 413-413 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Crystal data for promethazine picrate (C23H23N5O7S) complex are: triclinic P1 or P{\bar 1}, Z = 2, a = 18.49 (1), b = 7.77 (1), c = 7.79 (1) Å, α = 70.9 (2), β = 90.0 (2), γ=83.0 (2)°.
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    Crystal data of tris(2-cyanoethyl)phosphine oxide, tris(2-cyanoethyl)phosphine sulphide and tris(2-cyanoethyl)phosphine selenide (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 414-415 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Tris(2-cyanoethyl)phosphine oxide, OP(C2H4CN)3, C9H12N3OP, is hexagonal (rhombohedral), space group R3c, with a = 13.484 (1) and c = 10.162 (1) Å. The sulphide and selenide are triclinic, space group P{\bar 1}. Cell dimensions for SP(C2H4CN)3, C9H12N3PS, are a = 8.363 (8), b = 9.026 (4), c = 9.777 (6) Å; α = 98.75 (4), β = 107.31 (5), γ = 115.85 (5), and for SeP(C2H4CN)3, C9H12N3PSe, a = 8.497 (5), b = 9.148 (2), c = 9.972 (8) Å; α = 98.85 (2), β = 107.20 (6), γ = 116.96 (3)°. X-ray powder diffraction data are quoted.
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    Radiation Leakage around X-ray Tube Shields (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 488-488 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
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    Advances in X-ray analysis. Vol. 21. Proceedings of 26th Annual Conference on Application of X-ray Analysis, Aug. 3-5, 1977 edited by C. S. Barrett, D. E. Leyden, J. B. Newkirk and C. O. Ruud (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 488-488 
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    Etude d'un systeme micellaire de type inverse par diffusion centrale des neutrons (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 502-510 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The study by neutron small-angle scattering of reverse-type micellar solutions of the ternary system water–OT aerosol–n-heptane is reported. The contrast variation method used both on the water inside the micelle and on the solvent makes it possible to determine some structural parameters of the micelle and to propose two micellar models.
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    The influence of multiaxial stress states, stress gradients and elastic anisotropy on the evaluation of (Residual) stresses by X-rays (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 489-501 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: In recent years, nonlinear d versus sin2 ψ distributions have been observed in stressed materials which cannot be explained by the classical fundamentals of X-ray stress measurement, d is the interplanar spacing measured and ψ is the angle between the surface normal of the sample and the measuring direction. This paper reviews treatments for these nonlinear distributions, including stress gradients, shear stresses and anisotropic X-ray elastic constants. Methods for the evaluation of stresses are reported, and recommendations are given for the practical application of X-ray stress measurement.
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    Pressure-induced tetrahedral tilting and deformation in Ge2N2O (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 511-516 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: High-pressure time-of-flight neutron diffraction studies have been carried out on orthorhombic Ge2N2O to 25.4 × 108 Pa and by X-ray diffraction to 49 × 108 Pa. The zero-pressure axial compressibility coefficients are Ka = 33 (2), Kb = 41 (2), Kc = 28 (2), and volume Kv = 99 (5) × 10 −13 Pa−1. The changes in bond angles and bond lengths at pressures from 105 to 25.4 × 108 Pa have been measured. The structure of Ge2N2O consists of GeN3O tetrahedra linked along the a direction by Ge–O–Ge bonds and along the b and c directions by three coordinated Ge–N bonds. This structural framework adjusts to applied pressure by tetrahedra tilting in a cooperative fashion, the biggest change being observed in the Ge–O–Ge angle which decreases by 12.4°. The behavior of Ge2N2O is very similar to its isomorph Si2N2O, though the tetrahedra deform somewhat more for Ge2N2O. The pressure changes in the lattice parameters of Ge2N2O up to 8̃ × 108 Pa are very similar to those of Si2N2O up to 2̃4 × 108 Pa, supporting the contention that germanates behave as high-pressure models for silicates.
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    Determination of inter-element effects through Monte Carlo simulation of X-ray fluorescence (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 517-524 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A Monte Carlo model is developed to simulate the X-ray fluorescence process within a homogeneous multi-element mixture. Validation of the model is obtained through comparison of the model's predictions with experimental data for the iron–nickel–chromium system, for which the inter-element effects are severe. The results indicate that the Monte Carlo model is an excellent simulator and may be used in place of a set of standards to determine the influence coefficients for analysis of fluorescence data.
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    Quantitative structural studies by means of the energy-dispersive method with X-rays from a storage ring (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 531-536 
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    Notes: Test experiments were made using the X-ray energy-dispersive method at the storage ring DORIS (Hamburg) working in the single-bunch mode. It is shown that the spectral distribution of the incident beam calculated from the storage-ring parameters is in very good agreement with that derived from measured diffraction patterns of known substances, and thus it can be used for structural studies. This is illustrated with results of profile-fitting refinement applied to urea (CH4N2O) and naphthalene (C10H8). It is also shown that because of an improved detector system and the time structure of the radiation emitted from the storage ring one is able to record 7 × 104 photons per second and obtain reliable patterns in times of the order of 1 s.
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    The determination of crystallite dimensions using synchrotron-radiation X-ray diffraction photographs (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 525-530 
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    Notes: Synchrotron-radiation Laue patterns give valuable information on the sizes and shapes of grains in a polycrystalline material even if these are too small for synchrotron topography. A calculation, based on kinematic theory, is presented for the radial and lateral broadening of the diffraction spots obtained with white radiation. The most conspicuous broadening is to be expected when the dimensions of the reflecting planes are small and not their number; this is at variance with the conditions leading to broadening with conventional monochromatic methods. Quantitative assessment of the crystal dimensions is possible if auxiliary spectral information is obtained by using selectively absorbing filters. The theory was applied to the analysis of Laue photographs of xenon and krypton crystallites condensed on a cooled beryllium substrate. Crystal dimension down to a few nanometers could be determined. The method is, in principle, applicable to the determination of the grain size and shape distribution of fine-grained polycrystalline samples of any material. Changes during crystallization and recrystallization can be easily followed by virtue of the simple experimental set-up and short exposure times involved.
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    A liquid-helium cryostat for collection of three-dimensional X-ray intensity data down to 20 K. The crystal structure of D(+)-tartaric acid at 35, 105, 160 and 295 K (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 537-544 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A Be-walled conduction cooling He(l) cryostat intended for the interval 20–80 K and the κ geometry of the CAD4 X-ray diffractometer is described. Three-dimensional X-ray intensity data can be collected in the interval − 45 〈 χ 〈 45° with the temperature stability maintained within ± 1 K. The experimental problems caused by centering an unseen crystal and by the absorption and scattering in the Be walls are discussed. D(+)-tartaric acid, C4H6O6, was chosen as a test compound. Only minor differences occur in its crystal and molecular geometry between 295 and 35 K.
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    X-ray diffraction profiles from single crystals of Cu–Ge alloy containing heavily faulted regions (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 545-550 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Intensity profiles of diffuse streaks along [111] were accurately measured for heavily faulted regions in deformed specimens. They often showed two or three broad peaks and differ remarkably from Paterson's [J. Appl. Phys. (1952). 23, 805–811] profiles (Reichweite s = 1), but are in fairly good agreement with Kakinoki's [Acta Cryst. (1967). 23, 875–885] profile of s = 2 with the sequence probabilities α1 = 0.45–0.85 and α2 = 0–0.1. This means that the deformation (intrinsic) faults are produced more easily on every other (111) plane than on successive planes. A model which shows the distribution of the deformation faults is constructed by a computer simulation. A detailed study using Kakinoki's theory with s = 3 shows a better fit with the experimental profile.
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    Analysis of two-dimensional reflections from a fine-particle carbon (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 551-553 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The intensities of two-dimensional reflections from a non-graphitic carbon were correctly calculated by using the general Debye scattering equation and the hypothesis of small (about 12 Å in diameter) domains diffracting incoherently with respect to one another.
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    A texture goniometer with variable radius and collimation for analysis of textures in rocks (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 564-569 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A texture goniometer has been built specifically for geologic applications. Features include (1) a large and variable radius, (2) a variable collimation system that is simple to use and which permits excellent resolution, (3) a wide main circle that allows large specimens to be analysed, (4) partial vacuum paths for the incident and diffracted beams, (5) a θ:2θ drive that allows 2θ scans. The performance of the goniometer is assessed by determining resolution and count rate for various collimations and radii.
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    An analysis of the Rietveld refinement method (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 554-563 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An analysis of the Rietveld profile refinement method used in the interpretation of neutron or X-ray powder diffraction patterns has been carried out. It is shown that the values obtained for the structural parameters are not exactly the same as those obtained from an integrated intensity refinement of the same data and that the standard deviations of the parameters are determined incorrectly. Whilst the differences in the values of the parameters may not be statistically significant, the fact that their standard deviations are estimated incorrectly severely limits their usefulness. These conclusions are confirmed by refinement of a number of data sets using both methods and in most of these cases the standard deviations are found to be underestimated by the profile refinement method by a factor of at least two. Discussions based on the results of profile refinement must therefore be reconsidered and the relative value of powder diffraction techniques must be reviewed.
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    Eigenvalue filtering in the refinement of crystal and orientation parameters for oscillation photography (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 238-243 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Selective application of only parameter shifts with large eigenvalues permits singular or near-singular least-squares problems to be solved. This `eigenvalue filtering' process has been applied to the refinement of the unit-cell, crystal-orientation and reflecting-range parameters needed to process oscillation films. Eigenvalue filtering permits automatic identification and determination of just those combinations of parameters that are most relevant for processing films from a particular crystal in a particular setting. The procedure may be carried out with alignment information from an individual data film or from multiple alignment films taken at different spindle angles. Eigenvalue filtering has been incorporated in a refinement program that minimizes discrepancies between observed and calculated fractions recorded for partially recorded reflections. This permits the reflecting range (combined mosaic spread, beam cross-fire, and wavelength spread) to be refined along with the unit-cell and orientation parameters. Observed fractions recorded may be obtained by visual estimation prior to film scanning, or the program may be used in a `post-refinement' mode with data obtained from actual intensity measurements. The relatively unreliable information represented by the positions of spots on the film is not used except for indexing. The program handles crystals of any symmetry in any setting and the oscillation spindle may be inclined from normal beam geometry. The mis-setting angles are defined in a crystal-fixed coordinate system, making it easy to compare refinement results for data taken at different spindle angles.
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    Optimization of the experimental resolution for small-angle scattering (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 249-256 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The instrumental optimization conditions for most small-angle scattering experiments in which the data are azimuthally symmetric require that the scattered flight path be equal to the incident flight path. This is in contrast to a recent analysis which shows that under some conditions the incident and scattered flight paths are in a ratio of two to one. The equal flight-path condition is also valid for experiments measuring sharp (Bragg-like) peaks, or where the intensity is required at specific scattering vectors, as in low-angle diffraction of ordered or semiordered systems. The implications of the optimization conditions on the resolution and count rates at the detector are discussed for both types of experiment, and the dependence of the resolution on the spectrometer geometry is considered.
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    High-resolution measurements of angle-resolved X-ray scattering from optically flat mirrors (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 257-264 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: With a compact arrangement using single-crystal collimator and analyzer (silicon 220 reflection) of channel-cut type, angle-resolved scattering (ARS) curves of X-rays (Cu Kα1) for optically flat mirrors have been measured at various glancing angles, ω, of X-rays to the mirror surface with an angular resolution of 4′′. Weak scattered intensity (10−3–10−5 of the specularly reflected beam) is observed over an angular range of a few hundred arc s below and above the direction of specular reflection. When ω is close to the critical angle for total reflection, the scattered intensity at the low-angle tail of ARS curves is higher than that at the high-angle tail. This asymmetric tail profile of ARS curves is explained by simply superposing intensities of specularly reflected beams from surface elements inclined to each other.
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    Comments on Small-angle scattering at a pulsed neutron source: comparison with a steady-state reactor (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 293-294 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A recent comparison of data for a specific experiment taken on a time-of-flight small-angle scattering spectrometer on a pulsed neutron source and data for the same kind of experiment taken at a steady-state reactor suggests that the instruments have similar performances, and in particular comparable count rates at the detector. This similarity disappears when resolution is taken into account. The criterion for a valid comparison should be the detector count rate for instruments measuring over similar ranges of scattering vector and with similar resolutions, as required by the particular experiment.
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    Accuracy and resolution in protein crystallography: a probabilistic approach (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 273-285 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The purpose of this paper is to establish an explicit correlation between the values and probable deviations of the observed intensities and the potential accuracy of the structure eventually determined using those intensities. This problem involves several steps: the choice in real space of a reference stochastic model defining the ideal state of ignorance; the determination in reciprocal space of the probability density corresponding to that model and of the probability law corresponding to the experiment; the determination of the information; the transfer of the information from reciprocal to real space; the interpretation of the information in terms of structural resolution. A rigorous treatment of this problem is hindered by the inadequate knowledge of the statistical correlations between different reflections; more realistically, it is convenient to address a simpler problem, corresponding to an ideal experiment in which the intensities relevant to each reflection are measured independently of all the other reflections. In this case the mathematical problems can easily be solved and a parameter introduced – called projection information – whose value can be determined. This information is the sum of two terms, one associated with the modulus, the other with the phase of each reflection. By resorting to a mathematical model it is possible to make use of the projection information to determine the value of a parameter akin to structure resolution. The final result of this work is an operational definition of resolution, based upon the stochastic properties of the experimental observations. This resolution can be used to assess and compare the intrinsic quality of different structure analyses and of different stages of one structure determination, before the structure is solved.
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    The effect of profile-step counting time on the determination of crystal structure parameters by X-ray Rietveld analysis (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 297-306 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Crystal structure parameters have been obtained for α-Al2O3, β-PbO2 and (Mg, Fe)2SiO4 by Rietveld analysis of Cu Kα X-ray powder diffraction data collected on a conventional diffractometer using counting times ranging from 0.01 to 5 s per step. For all but the 0.01 s data collected on (Mg, Fe)2SiO4 the structural parameters obtained at different counting times are statistically identical at the 3 σ level, and the spread in the values is essentially the same as that obtained by sample repacking at a fixed counting time of 1 s per step. The parameter e.s.d.'s and conventional agreement indices Rwp and RB decrease to values limited by residual model errors as the counting time increases, but the goodness-of-fit parameter becomes unacceptably larger than its ideal value of unity. When more than a few thousand counts are accumulated for the maximum step intensity in the diffraction profile a weighting scheme based solely on counting variance is inappropriate and the parameter e.s.d.'s are no longer a reflection of their accuracy.
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    The many-beam moiré effect in electron micrographs of epitaxic Sn/SnTe layers (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 307-314 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The many-beam dynamical theory of moiré fringes of Gevers [Phys. Status Solidi (1963). 3, 2289–2297] has been applied to the parallel moiré case and the results have been verified on epitaxically grown Sn/SnTe specimens showing the sensitivity of moiré patterns to the presence of systematic reflections. The Fourier analysis of the calculated intensity profiles showed that each additional diffracted beam gives rise to a new term in the Fourier series so that the profile can be sinusoidal only in the two-beam approximation. The same result has been obtained recently by Pardo, Pariset & Renard [Phys. Status Solidi A. (1981). 64, 283–295], who applied a slightly different theoretical approach to Sb/Bi specimens. It is shown that the corrections to scattering factors for temperature effects are not important since they do not affect the general character of the moiré profiles. Some experiments were performed showing the dependence of the moiré pattern on the number of beams that are transmitted through the objective aperture. The effect of the gradual thinning of one layer on the moiré pattern could be reproduced by computer simulation.
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    The true unit cell of ammonium hydrogen sulfate, (NH4)3H(SO4)2 (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 331-333 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A combination of X-ray powder diffraction and single-crystal Laue photography was used to determine the unit-cell parameters for letovicite. μr = 247.25. The unit cell is triclinic, P1 or P{\bar 1}, and has dimensions a0 = 5.87(1), b0 = 10.17(3), c0 = 8.27(1) Å, α = 101.1(4), β = 111.1(1), γ = 89.9(2)°, V = 450.7 Å3, Z = 2, Dx = 1.82 Mg m−3. The M(20) cell reliability is 23.8. Many weak powder spectra were observed, which preclude the possibility of monoclinic cell symmetry previously reported. Projection of the letovicite Laue data along [001] reveals the striking pseudo-hexagonal symmetry observed optically. The JCPDS Diffraction File No. for ammonium hydrogen sulfate is 35-1500.
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    Etude cristallographique des monophosphates acides du type MII(H2PO4)2.2H2O pour MII=MnII, FeII, CoII (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 609-610 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Acid monophosphates MII(H2PO4).2H2O with MII = Mn, Fe and Co are isotypic with the corresponding Cd and Zn salts. Crystal data and powder diffraction data for these three salts are given.
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    Crystal data for ammonium magnesium carbonate tetrahydrate [(NH4)2Mg(CO3)2.4H2O] (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 611-611 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Ammonium magnesium carbonate tetrahydrate crystallizes with an orthorhombic unit cell, a = 7.697, b = 10.287, c = 6.639 Å, Z = 2; Dx = 1.595, DM = 1.61 ± 0.01 Mg m−3. An indexed powder pattern is given.
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    Crystal data for pipemidic acid trihydrate C14H17N5O3.3H2O (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 612-612 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The powder data for pipemidic acid trihydrate are reported. This compound is triclinic with a = 8.570 (3), b = 8.514 (3), c = 15.208 (6) Å, α = 105.14 (4), β = 110.84 (5), γ = 113.96 (5)°. Z = 2.
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    Crystal data for sodium propanoate: C2H5COONa (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 613-614 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Indexed powder patterns of three monoclinic phases of sodium propanoate, Na+.C3H5O2−, are given. The cell dimensions are a = 3.624 (3), b = 5.338 (4), c = 11.414 (8) Å, β = 90.84 (3)° at 507.7 K; a = 3.622 (3), b = 5.359 (5), c = 11.400 (10) Å, β = 90.58 (2)° at 489.8 K and a = 3.569 (3), b = 5.306 (4), c = 11.188 (9) Å, β = 92.86 (2)° at 298.1 K. For the room temperature phase III, smoothing equations are given to describe the thermal expansion.
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    Données crystallographiques sur la forme basse température de (NH4)3In(SO4)3 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 615-615 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The low-temperature modification of (NH4)3In(SO4)3 is monoclinic, space group P21/c. The lattice constants are a = 8.963 (7), b = 15.644 (15), c = 9.131 (6) Å, β = 108.28 (5)° (Z = 4). The indexed powder diagram is given.
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    New crystal data for Ca, Cu, UO2 hydrated carbonate: voglite (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 616-616 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Voglite, Ca2Cu(UO2)(CO3)4.6H2O (?) is monoclinic with a = 25.97, b = 24.50, c = 10.70 Å, β = 104.0°, Z = 16. Probable space group P21 or P21/m. Powder diffraction data are given.
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    Crystal data for N(CH3)4GeCl3 (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 617-618 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The ionic conductor N(CH3)4GeCl3 shows a phase transition at 424 K. The high-temperature modification is cubic with a = 6.552 (2)Å, space group Pm3m. At 293 K the compound is orthorhombic with unit-cell parameters a = 13.096 (2), b = 8.911 (1), c = 9.128 (2) Å, space group Pna21.
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    On the automatic extension of incomplete models by iterative Fourier calculation (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 364-366 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A program is presented that solves crystal structures completely using advanced Fourier methods starting from a small known fraction (about 8%) of the structure. The program uses a statistical test based on the R2 factor to check the correctness of the model obtained so far. The results obtained with four test structures are given.
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    A sample holder for cutting single crystals along any desired X-ray oriented plane (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 369-370 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Use of a one-dimensional position-sensitive detector with a Kratky camera (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 370-370 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    A technique for the preparation of low-temperature powder samples of noxious materials (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 372-372 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Crystallographers (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 373-373 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Crystal data for a second polymorph (β) of C.I. Pigment Red 1,1-[(4-nitrophenyl)azo]-2-naphthol (1979)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 12 (1979), S. 626-627 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: The preliminary single-crystal data and powder pattern are given for a second polymorph of C.I. Pigment Red 1, C16H11N3O3. The powder pattern has been indexed using the single-crystal dimensions; the problems of multiple indexing have been reduced by comparison with single-crystal intensities.
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    Single-peak methods for Fourier analysis of peak shapes (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 22-26 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: Several procedures for Fourier analysis of single diffraction peaks for microstrains and mosaic sizes are compared. A simple new method works well, especially when the size distribution is broad, and/or when the strains vary in an unusual manner.
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    A computer program for unique indexing of electron diffraction patterns (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 39-42 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
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    Notes: A computer program for unambiguous and consistent indexing of a series of single-crystal diffraction patterns is discussed which allows determination of the unit triangle and therefore tilting of the specimen into any special orientation even if no Kikuchi patterns can be observed.
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    The peak in neutron powder diffraction (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 47-54 
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    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: For the application of Rietveld profile analysis to neutron powder diffraction data a precise knowledge of the peak profile, in both shape and position, is required. The method now in use employs a Gaussian-shaped profile with a semi-empirical asymmetry correction for low-angle peaks. The integrated intensity is taken to be proportional to the classical Lorentz factor calculated for the X-ray case. In this paper an exact expression is given for the peak profile based upon the geometrical dimensions of the diffractometer. It is shown that the asymmetry of observed peaks is well reproduced by this expression. The angular displacement of the experimental profile with respect to the nominal Bragg angle value is larger than expected. Values for the correction to the classical Lorentz factor for the integrated intensity are given. The exact peak profile expression has been incorporated into a Rietveld profile analysis refinement program.
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    Scaling and phase-difference determination in solvent contrast variation experiments (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 77-84 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: In the solvent contrast variation technique, the structure factor is a linear function of contrast, and the intensity is therefore a parabolic function of contrast. A method has been developed which scales together data measured at different contrasts on different samples. Once the data are scaled, structure-factor amplitudes or intensities for any other contrast can be obtained by inter- (or extra-)polation. The magnitude of the relative phase change between contrast, an important piece of phasing information in single-crystal studies, can be determined.
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    X-ray study on the successive phase transition in cholesteryl 2,2,3,3-tetrafluoropionate (CTFP) (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 100-102 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: These studies on phase transition and crystal structure in a single-crystal of CTFP by X-ray diffraction in the temperature range 88 to 293 K show that CTFP undergoes successive phase transitions at about 123, 143 and 178 K and that the existence of another phase transition at about 168 K is possible. In the lowest-temperature phase, various commensurate and incommensurate structures were found. The appearance of the structure depends on storage duration at 293 K after undergoing the successive phase transitions. The original crystal, just crystallized from acetone solution, showed commensurate structure of which the modulation wave number, δ, is 0.20. The samples stored for a week and a month were both incommensurate. However, the crystals stored for two months were commensurate (δ = 0.20). Therefore, the storage duration of two months is a relaxation time long enough to recover the genuine structure. In the other temperature phases below 178 K, the crystals were all incommensurate. Consequently, the complicated structural change of CTFP crystals during storage is now well understood as a thermal relaxation phenomenon.
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    A device for the easy centering of a Gandolfi X-ray diffraction camera (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 120-121 
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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/S0021889884011110
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    Appreciation of Co-editor's Service (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 122-122 
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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/S0021889884011146
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    Comparaison de precédures d'evaluation des distortions et de la taille des cristallites par analyse des raies de diffraction des rayons X (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 131-133 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A procedure based on successive convolution operations is developed and associated with the Warren–Averbach method. Applications to cold-worked lithium fluoride samples are presented. The microstrain results are compared with those obtained in the classical way including the use of the direct deconvolution method. It is shown experimentally that the difficulties involved in the deconvolution operation have no significant effect on the evaluation of microstrains by the classical X-ray line-profile analysis.
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    Intensity of secondary scattering of X-rays by non-crystalline materials. Transmission gemoetry with an incident-beam monochromator (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 134-139 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Equations are derived for the intensity ratio R of secondary to primary scattering in the fixed-sample transmission case with an incident-beam monochromator crystal that results in a polarization ratio Km for unpolarized incident radiation. A table allows R to be calculated for Km = 0. This table, along with the one for Km = 1 published previously for the case without a monochromator, allows R to be estimated before an experiment is done and thus an optimum experiment can be designed. A simple computer program allows direct calculation of R once experimental data are obtained if it is desired to avoid interpolation. Determination of R involves some approximation, but the values obtained are sufficiently accurate for most purposes. However, R can be improved using exact equations, if desired. If synchrotron radiation polarized normal to the plane of scattering of the monochromator is used, R does not depend on Km, and the value of R for Km = 0 applies despite the true value of Km. As is expected from symmetry considerations, R is independent of Km in the small-angle scattering limit.
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    A new linear position-sensitive scintillation detector for neutron powder diffractometry (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 159-166 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A new linear position-sensitive scintillation detector has been developed and installed on a neutron powder diffractometer. The physical properties of this detector are described; test powder diffractograms are presented. The special advantages of this detector for neutron powder diffractometry are discussed: high detection efficiency also in the region of short wavelengths (75% for λ = 1.3 Å), good spatial resolution (FWHM = 2.5 mm), and high data-point density (Δ2θ = 0.02°). Special emphasis is placed on peak-profile analysis for the powder diffraction patterns. Examples for position and intensity separation of overlapping reflections are presented.
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    The formation of double-polytype regions in ZnS crystals (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 167-171 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A 3 mm long double-polytype region was found in a ZnS needle. The region consists of a fine mixture of 47% of each of the polytypes 20L(5753) and 60R(5537)3 and about 6% of the polytype 60R(511553)3. The latter polytype is assumed to be the parent polytype transforming into the two others. It is the first time that traces of the parent polytype have been found in a double-polytype region. The formation mechanism of double-polytype regions is explained as a two-stage transformation process: expansion of grown-in stacking faults taking place at temperatures just below the hexagonal-to-cubic transition temperature, followed by a sudden formation and expansion of stacking faults at a lower temperature. It is suggested that a similar mechanism operates in the formation of single polytype regions and disordered ones.
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    A proposal for a highly efficient double-crystal monochromator for thermal neutrons (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 189-195 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The optimum parameters and properties of a new type of neutron monochromator based on elastically bent silicon single crystals are theoretically evaluated. The use of a fully asymmetrical geometry permits the achievement of rocking-curve widths exceeding 20' in the incident beam. The associated effect of the reflected-beam widening is compensated for by the second crystal in the parallel (1,−1) setting in opposite geometry. Reflectivity calculations indicate that this double-crystal system might be compared with the best single-crystal mosaic monochromators. Besides the easy control of the effective mosaicity and the corresponding integrated reflectivity by variation of the bending radius, a further advantage of this system is its simultaneous action as a neutron filter improving the ratio of the thermal neutron signal to the background.
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    The reduction of radiation damage in protein crystals by polyethylene glycol (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 209-210 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A simple technique has been developed to lessen radiation damage of protein crystals grown from low-ionic strength solution. The technique consists of replacing the mother liquor with solutions containing 10–20% of polyethylene glycol 4000 or 20000.
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    Crystal data for p-dichlorobenzene, p-dibromobenzene and their mixed crystals at 293 K (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 210-211 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The powder data at 293 K of p-dichlorobenzene (pDCB), C6H4Cl2, p-dibromobenzene (pDBB), C6H4Br2, and of their mixed crystals [pDCB]x [pDBB](1−x) are reported. Their thermal stability at 293 K is given. They are all isomorphous, monoclinic, P21/a with Z = 2. a = 14.792 (6), b = 5.839 (2), c = 4.036 (2) Å, β = 112.52 (4)°, V = 322.0 (5) Å3, Dx = 1.516 Mg m−3 for pDCB; a = 15.487 (2), b = 5.836 (2), c = 4.108 (1) Å, β = 112.74 (1), V = 342.5 (3) Å3, Dx = 2.289 Mg m−3 for pDBB; a = 14.893 (10), b = 5.837 (7), c = 4.046 (3) Å, β = 112.48 (5)°, V = 325.1 (9) Å3, Dx = 1.592 Mg m−3 for [pDCB]0.90[pDBB]0.10; a = 14.942 (5), b = 5.840 (2), c = 4.048 (1) Å, β = 112.53 (3)°, V = 326.3 (4) Å3, Dx = 1.677 Mg m−3 for [pDCB]0.80 [pDBB]0.20; a = 15.018 (4), b = 5.846 (1), c = 4.061 (1) Å, β = 112.50 (2)°, V = 329.4 (3) Å3, Dx = 1.751 Mg m−3 for [pDCB]0.70 [pDBB]0.30; a = 15.138 (11), b = 5.843 (3), c = 4.067 (3) Å3, β = 112.57 (8)°, V = 332.2 (8) Å3, Dx = 1.825 Mg m−3 for [pDCB]0.60 [pDBB]0.40; a = 15.247 (6), b = 5.842 (2), c = 4.081 (2) Å, β = 112.66 (5)°, V = 335.4 (5) Å3, Dx = 1.896 Mg m−3 for [pDCB]0.50 [pDBB]0.50; a = 15.300 (5), b = 5.838 (1), c = 4.081 (1) Å, β = 112.54 (4)°, V = 336.7 (3) Å3, Dx = 1.976 Mg m−3 for [pDCB]0.40 [pDBB]0.60; a = 15.373 (4), b = 5.842 (1), c = 4.094 (1) Å, β = 112.64 (3), V = 339.3 (3) Å3, Dx = 2.048 Mg m−3 for [pDCB]0.30 [pDBB]0.70; a = 15.410 (7), b = 5.838 (4), c = 4.098 (2) Å, β = 112.65 (3)°, V = 340.2 (6) Å3, Dx = 2.129 Mg m−3 for [pDCB]0.20 [pDBB]0.80; and a = 15.450 (3), b = 5.838 (1), c = 4.103 (1) Å, β = 112.69 (1)°, V = 341.4 (2) Å3, Dx = 2.208 Mg m−3 for [pDCB]0.10 [pDBB]0.90. The JCPDS Diffraction File Nos. are: 34-1987 for pDCB; 34-1985 for pDBB; 34-1986 for [pDCB]0.50 [pDBB]0.50.
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    A procedure for search/match analysis of X-ray powder diffraction patterns using compact data bases (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 212-214 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A microcomputer-based method has been developed for rapid search/match analysis of X-ray diffraction patterns from compound mixtures with user-assembled data bases for specific sample types, e.g. air pollutants, asbestiform minerals, mineral sands and coal ash. Accidental coincidences between stored and measured patterns are largely eliminated using status parameters which are assigned to each data base and measured line. Scaling factors determined for each of the identified compounds afford calculation of relative concentration values. The list of unassigned lines is presented for subsequent analysis with other compact data bases or using more complex search/match methods.
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    Crystallographers (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 217-218 
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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/S0021889884011390
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    Use of synchrotron radiation sources for X-ray diffraction topography of polytypic structures (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 231-237 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The potential of synchrotron radiation sources (SRS) for the topography of polytypic structures has been assessed. Thus it has been found that the white radiation and low divergence characteristics of the SRS are uniquely suitable for accommodating the complications of mixed polytypes, heavily distorted crystals and edge-reflection topography. Computer aids are particularly important for separating contributions from mixed polytype crystals. All these techniques are illustrated in this paper using silicon carbide as a prototype polytypic crystal.
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    OMITMAP: An electron density map suitable for the examination of errors in a macromolecular model (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 244-248 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A single-stage computer procedure to calculate an electron density map suitable to detect errors in a tentative macromolecular model has been developed. In this procedure, an atom of the tentative model does not contribute to the phases used to calculate electron density values at or near its current position, that is within the region containing it and a neighborhood surrounding that region. In this way, the phases used to calculate electron density values within a region are not biased by the model atoms contained within that region or its neighborhood. The number of atoms which are omitted for a given region is maintained at a small fraction of the total structure so that the phases used to calculate electron density values may still be a good approximation to the phases of the complete structure. The procedure was used to improve the model of the Fab portion of the mouse galactan-binding immunoglobulin J539 (IgA2, κ), which contains 431 residues.
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    A Voigtian as profile shape function in Rietveld refinement (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 352-357 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A modification of the Rietveld refinement program is introduced by replacing the Gaussian profile function with a Voigtian. The performance of the program is tested by an application to simulated and measured diffraction patterns of NaTaO3, and excellent results are obtained when the tails of the reflections are included at distances 10 to 20 times the half-width of the reflections. Comparison between Gaussian and Voigtian refinements show large differences in the thermal parameters. This is due to the high level of background that is assumed in the Gaussian refinement to compensate for the lack of tail overlap. Application of the Voigtian refinement to the measured pattern of Ni yields a thermal parameter that is close to the literature values, while the Gaussian analysis gives a value which is 35% too large. The isotropic temperature factors of the room-temperature structure of NaTaO3, respectively, drop down to the values B(Ta) = 0.09(2), B(Na) = 1.21(3), B(O1) = 0.59(3) and B(O2) = 0.61(3) Å2, when the Voigtian analysis with a proper background is carried out. The role of background in powder pattern refinement is discussed, and it is suggested that a calculation of the average TDS should be included in the refinement.
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    A segment description for the unique set of reflections in non-centrosymmetric crystal classes (1984)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 17 (1984), S. 361-362 
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    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The segment description of the unique set of reflections of Gabe [In Crystallographic Computing, edited by F.R. Ahmed. Copenhagen: Munksgaard (1969)] and Le Page & Gabe [J. Appl. Cryst. (1979). 12, 464–466] has been extended to the non-centrosymmetric crystal classes. To the reflections generated by the unique set of the Laue group are added the anti-reflections generated by a set of anti-segments. These anti-segments are defined by the same lattice rows as those of the corresponding Laue group but their origins are shifted to avoid generating anti-reflections in any centrosymmetric section of reciprocal space.
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