ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • International Union of Crystallography (IUCr)
  • 1980-1984  (1,295)
  • 1982  (1,295)
  • 101
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 608-611 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The modulated non-zero electron density distribution that results from linear disorder of iodine chains in systems of stacked planar organic molecules or metallomacrocycles partially oxidized by iodine is modeled by an integrable statistical distribution function. The contributions to the Bragg scattering of the iodine disorder are fit in an excellent manner with the use of at most two extra variables.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 102
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 629-631 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Two existing intensity formulae of a single Bragg reflection which include corrections for the effects of extinction and thermal diffuse scattering are discussed on the basis of energy-transfer equations for secondary extinction. It is shown that one of them, which has been recommended by Cooper & Rouse [In Thermal Neutron Diffraction (1970), edited by B. T. M. Willis, Oxford Univ. Press], is not valid.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 103
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 632-641 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The recently secured mathematical formalism of direct methods is here generalized to the case that the atomic scattering factors are arbitrary complex numbers, thus including the special case that one or more anomalous scatterers are present. Once again the neighborhood concept plays the central role. Final results from the probabilistic theory of the two- and three-phase structure invariants are briefly summarized. In particular, the conditional probability distribution of the three-phase structure invariant, given the six magnitudes |E| in its first neighborhood, is described. The distribution yields an estimate for the three-phase structure invariant which is particularly good in the favorable case that the variance of the distribution happens to be small (the neighborhood principle). Particularly noteworthy is the fact that, in sharp contrast to all earlier work, the estimate is unique in the whole range 0 to 2π. An example shows that the method is capable of yielding unique estimates for tens of thousands of three-phase structure invariants with unprecedented accuracy, even in the macromolecular case. The clear implication is that the fusion of the traditional techniques of direct methods with anomalous dispersion, which is described here, will facilitate the solution of those crystal structures which contain one or more anomalous scatterers.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 104
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 663-670 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: New faster and more accurate procedures for the evaluation of two-phase seminvariants by means of the representation theory are described. Some special relationships are also considered and specific methods for their estimation are proposed. The use of the generalized first representation is discussed and detailed examples are given. These ideas for the evaluation of two-phase seminvariants have been introduced in the SIR program and examples of actual applications are given.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 105
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 67-70 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A description is given of the effect on the residual R2 caused by a misplacement of a fraction of the atoms in a tentative structure model. New expressions are derived for the space groups P1 and P\bar 1 for moments as functions of the threshold a, below which intensity data are omitted. It turns out that the range in which R2 acts as a discriminator between correct and incorrect models is drastically limited even by low threshold values. Theory and experiment are shown to be in excellent agreement.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 106
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 623-629 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Analytical expressions are derived relating the coefficients (α, β, γ, and δ) of the anharmonic one-particle-potential (OPP) model at a cubic site to the parameters of the higher cumulant expansion of the Debye-Waller factor. These expressions are used to derive the shape of the potential for the Al(4) site in the structure of VAl10.42 from refinements of X-ray data measured at 100 K and room temperature, including third and fourth cumulant thermal parameters. Reasonable potentials are obtained at both temperatures. A negative value of β indicates a softening of the potential in the (111) directions in contradiction to the results of previous pseudopotential calculations. A siingle set of potential parameters is obtained by least-squares fit to the cumulants at both temperatures. Deviations from the fit indicate a lower temperature dependence for the anharmonic terms than predicted by the OPP model. Corrections for quantum statistical effects are small at both temperatures.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 107
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 648-656 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The profiles of the first three reflections from a parallel-sided crystal slab of Be are measured on an absolute scale with polarized Cu Kα radiation and unpolarized Mo Kα radiation. The effects of secondary extinction are corrected by measuring the transmitted intensity and using the conservation of energy. Primary extinction is determined by comparing two measurements where the extinction distances are different; this is realized by changing the wavelength or polarization of the incident radiation. The calculated average secondary-extinction factor, {\bar Y}s, ranges from 0.98 to 0.74, and the average primary extinction factor, {\bar Y}p, from 0.96 to 0.42. The room-temperature values of the structure factors, F(10.1) = 1.90 ± 0.01, F(00.2) = 3.37 ± 0.02, F(10.1) = 2.78 ± 0.03, differ substantially from earlier experimental values and from the values calculated for a free atom, but agree very closely with the results of a LCAO calculation.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 108
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 680-682 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A least-squares method is described for determining the orientation of a non-crystallographic symmetry axis in a general rectilinear coordinate system. In addition to the components of the symmetry axis, the calculation gives the coordinates of points from which the observed coordinates may be generated by application of the symmetry operator. A statistical test of the significance of the fit is described.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 109
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 685-694 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structure of mcGillite from Sullivan mine, Kimberley, Canada, which has been described as the fifth member of the pyrosmalite family, has been studied using electron diffraction and high-resolution electron microscopy. A new monoclinic structure for this mineral is proposed with a = \sqrt{3}a_{0} = 23.279, b = a0 = 13.498, c = c0/sin β = 7.390 Å, β = tan-1(\sqrt{3}a_{0}/ 12c0) = 105.3°, where a0 = 3.498, c0 = 85.657/12 = 7.138 Å for the trigonal cell proposed by Donnay, Betournay & Hamill [Can. Mineral. (1980), 18, 31-36]. The space group is C2/m. The crystal is considerably disordered, which results from frequent occurrences of the 120° rotation twinning about [100]. Some of these twins have a thickness of only one unit cell. It is proposed that crystal structures of other members of manganpyrosmalites whose structures are reported as rhombohedral or hexagonal should be reexamined in terms of the one-layer monoclinic structure.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 110
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 703-707 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The lattice energy of tetrathiafulvalenium 7,7,8,8-tetracyanoquinodimethanide (C6H4S4.C12H4N4) with space group P21/c and segregated stacks was minimized for four interstack parameters; the unit-cell parameters a, c and β, and the angle, φ, between the projection of the longitudinal molecular axis on the ac plane and a. The lattice energy of a model with space group C2/m and mixed stacks was minimized for the unit-cell parameters a, b and β and the intrastack molecular distance, c. Van der Waals, repulsive and electrostatic interactions were calculated from two sets of atom-atom potentials and atomic charges. The minimum of the P21/c lattice was achieved at a structure with parameters deviating 0.2-2.5% from their observed values. The minimum of the C2/m lattice was achieved at a structure with parameters reasonably close to the observed values of related TCNQ compounds. The latter structure provided to be 9.2-16.8 kJ mol-1 more stable than the P21/c modification, indicating the possibility of the preparation of mixed-stack structures.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 111
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 117-122 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The phase refinement and extension procedure of Olthof, Sint & Schenk [Acta Cryst. (1979), A35, 941-946] is applied to the protein metmyoglobin. Tests show that the procedure is enantiomorph conserving and can be used to improve the resolution.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 112
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 103-108 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The charge distribution in crystals of metallic chromium has been determined based on the reflection data measured up to sin θ/λ = 1.72 Å-1 with Ag Kα radiation with a spherical specimen of 0.215 (7) mm in diameter. In the difference synthesis a positive peak of 1.4 (1) e Å-3 was found in the direction toward the nearest neighbors at 0.25 Å from the Cr nucleus. This is presumably due to the asphericity arising from 3d electrons in t2g orbitals. The ratios of the integrated intensity of paired reflections agreed well with those obtained from plate-like crystal [Diana & Mazzone (1972). Phys. Rev. B, 5, 3832-3836], but the theoretical values calculated by means of the APW method with orbital-dependent potentials showed larger asphericity than the experimental values. Influence of anharmonic vibration on the structure factor was found for vanadium metal.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 113
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 108-117 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The present paper is the continuation of another devoted to the theoretical aspects of lattice-row and lattice-plane preservation in the isomorphic subgroups of space group P1. In the present paper the lattice preservation is studied as a function of the values of row indices [U,V,W] and plane indices (H,K,L) via the diagonalization of the change matrix defining the subgroup. The diagonalization is carried out by means of the program MONIC (Fortran IV, 220 instructions). Practical results are given for the case of isomorphic subgroups of index 8.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 114
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 761-772 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The properties of Gaussian growth-disorder models are explored and their use for producing realizations of disordered lattices for optical transform analogue experiments is described. Use of Gaussian variables provides greater flexibility than previously described binary ones and in particular enables realizations to be produced in dimensions greater than two without restriction on the values of nearest-neighbour correlation coefficients. A method of converting Gaussian realizations to binary ones is also described.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 115
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 796-799 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A general class of helical disorder exists which can be described by cumulative random angular motions of subunits. This disorder affects layer-line intensities and widths by a factor proportional to n2, the square of the order of the layer line. The result explains several features of actin and polytetrafluoroethylene (Teflon) transforms, and may be relevant to other helical systems.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 116
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 800-802 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An alternative approach is introduced to determine the grain size distribution directly from the shape of the line profile in X-ray diffraction from a crystalline powder.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 117
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 810-813 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Variations at room and liquid-nitrogen temperatures have been observed of the energy-dispersive integrated X-ray reflection intensity from an InSb single crystal across the In K absorption edge by the use of a multi-channel solid-state detector. The results show that the relative intensities from a nearly perfect crystal change as a function of the temperature above and below the absorption edge, but there is no such change in a nearly mosaic crystal. This variation observed in a nearly perfect crystal is characteristic of an absorbing monatomic perfect crystal and can be explained in terms of the dynamical theory of diffraction including anomalous scattering.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 118
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 814-817 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A general theory for diffuse X-ray scattering from self interstitials in a lattice containing more than one atom per unit cell is presented. Expressions for Laue scattering at the defect and the scattering from the strongly distorted region around the defect are unaffected by the number of atoms in the unit cell. However, the larger diffuse scattering contribution from terms linear in the lattice distortions depend on the number of atoms in the unit cell. The general expression is calculated using a lattice statics technique. An expression is also given for the Huang diffuse scattering in a general lattice using the continuum theory of linear elasticity. As an example, Huang diffuse scattering calculated from the lattice statics method and elasticity theory is compared in zinc, an h.c.p. lattice with two atoms per unit cell.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 119
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 817-820 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Refinements leading to accurate structural parameters are possible by using the measured data F2o of a twinned crystal with exactly superimposed reciprocal lattices and accumulating the sum for the n twin domains, Σniαi|kFci|2, of the calculated squared structure factors, |kFci|2, weighted according to the fractional contribution αi of twin i to the total squared structure factor |kFc|2. The derivatives with respect to structural parameters and the overall scale factor (k) may be accumulated similarly. The (n - 1) independent αi should also be refined; here the derivatives are of the form ∂|kFc|2/∂αi = |kFci|2 - |kFcn|2 since αn = 1 -- Σn-1i αi. These procedures have been incorporated into a standard least-squares program for the successful refinement of the low-temperature structure of Ni(en)3SO4. Two domain systems with partial overlap of reciprocal lattices may also be handled.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 120
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 825-826 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The symmetry of solid modulated phases can be described by generalized four-dimensional groups, as proposed initially by de Wolff [Acta Cryst. (1974), A30, 777-785]. In this note alternative derivations of the point symmetries of these phases are given.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 121
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 848-854 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Mixed γ-brass/β-brass samples have been examined by convergent-beam electron diffraction and electron microscopy. This study has led to the allocation of a centrosymmetric space group for the regular inversion antiphase domain superstructure of γ-brass, and also resulted in the identification of a hitherto unreported tetragonal structure for the body-centred cubic ordered β-brass. In the dual convergent-beam/microscopy examination of the γ-brass samples, images were taken from samples thick enough to give structured convergent-beam patterns. The resulting images are complicated by beam convergence to the extent where only the image symmetry can be interpreted directly.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 122
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 868-869 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: If the atoms in a unit cell are not almost randomly distributed difficulties may arise in the normal application of direct methods. Structural information can be taken into account mainly by modification of the probability distribution of the E values or by modification of the E values themselves. A straightforward method involving the second possibility, applied successfully to the solution of two noncentrosymmetric steroid structures, is described in this paper. The modified E values are calculated by the formula |Em(hkl)| = [|Eobs(hkl)|2 - c|Efrag(hkl)|2 ]1/2 with Em(hkl) = modified E value, Eobs(hkl) = observed E value, Efrag(hkl) = theoretical E value calculated with coordinates of a correctly oriented molecular fragment.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 123
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 869-870 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An expression is given for the estimated standard deviation of the atom-to-plane distance of an atom defining the least-squares plane.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 124
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 880-880 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 125
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 174-175 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 126
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 175-176 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 127
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 176-176 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 128
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 195-200 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: From elementary equations it is possible to express the a, b, c cell parameters of the Pb3O4 orthorhombic phase as analytical functions of temperature. Analytical laws of the variation of thermal expansion coefficients are postulated. Models may be refined from experimental data. Analytical functions a(T) or b(T) explain the experimental laws of variation. The negative value of the ae coefficient of the orthorhombic phase is also justified.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 129
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 201-207 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A general theory of X-ray intensity statistics for twins by merohedry is developed based on mathematical analogy of this problem to a one-dimensional random walk. Probability distribution functions are derived (a) for intensities from a single twinned specimen, and (b) for the differences in intensities from two separate twinned specimens. Theoretical values of a discrepancy index between observed intensities from a twin, and calculated intensities from both correct and incorrect structural models are evaluated. A new method for determining volume fractions of crystals in a twin is also proposed, based on the distribution of differences in intensities between twin-related reflections. These results have implications for the treatment of isomorphous replacement data collected from twins by hemihedry.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 130
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 186-194 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In macromolecular crystallography multiple and independent images of the same chemical species are often present in the crystallographic asymmetric unit. Averaging of density for non-crystallographically related molecules is a powerful technique both for improvement of the density image, and for subsequent phase refinement. Surprisingly often, a non-crystallographic axis of symmetry lies parallel to a crystallographic axis. In such cases, the averaged electron density map can be computed simply and directly from the observed structure factors without subsequent interpolation or averaging in the molecular density map. The procedure described is much more efficient than averaging with consequent interpolation in the real-space domain. The same algorithm can be used in reverse both for very rapid computation of the Fourier transform Fc(s) of a unit cell based on replacement of the 'averaged' density image for the non-crystallographically related molecules, and consequently for a rapid translation function search based on minimization of R = Σ ||Fo| - |Fc|| / Σ |Fo| directly. This residual is much more sensitive than any 'Patterson' search technique where there is overlap between inter- and intramolecular vectors. Jointly these rapid analytic techniques for density averaging and subsequent computation of calculated structure factors from the averaged density map were used to solve and refine the crystal structure of α-bungarotoxin. The rapid translation search and averaging procedures were crucial to the solution of the α-bungarotoxin structure which is described.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 131
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 221-223 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Theorems referring to subgroups of the finite double point groups are formulated. All possible non-evident subgroups are enumerated. The results obtained for subgroups correspond to well known Opechowski rules for classes of double groups.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 132
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 214-221 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The classification of families of ordered structures, in terms of positions in reciprocal space where two or more symmetry elements of the pair potential intersect at a point, is extended to include general crystal structures. Only a relatively small number of space groups, 24 in all, are shown to be relevant to special-point ordering. The method is illustrated with the study of special-point families for a hexagonal crystal with two atoms per unit cell.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 133
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 211-214 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The space group and atom configuration of monoclinic Na2Ti9O19 have been studied by combining 1 MeV high-resolution electron microscope imaging with the convergent-beam electron diffraction (CBED) technique. The crystal has monoclinic symmetry with lattice parameters a = 12.2, b= 3.78, c = 15.6 Å and β= 105°. The space group was determined uniquely to be centrosymmetric C2/m by selecting the point group from the symmetry of the CBED pattern. On the basis of the 1 MeV structure-image observation reported previously and the space-group determination, the crystal structure of monoclinic Na2Ti9O19 is proposed and atom coordinates are given.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 134
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 269-274 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Au-Mn alloys near the composition of 20% Mn have been investigated by the superstructure imaging technique using a 1 MV electron microscope. A new superstructure, Au22Mn6, was proposed directly from the high-resolution images. The structure is based on the Au4Mn structure of Ni4Mo (D1a) type and consists of parallel columns with a width of three Mn-atom rows, and the columns are separated by one-dimensional antiphase boundaries parallel to the (210) plane of the fundamental f.c.c. structure. Structural modulation and local disorder were also revealed at the atomic scale.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 135
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 274-285 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Symmetrized multipole formalism, in diffraction studies of orientationally disordered molecular crystals, is generalized to include coupling between orientations and translations of a rigid body and anharmonicity in the center-of-mass motion. This generalized formalism is intended for use with direct multipole analysis of the observed form factors. In the relationships between the radial multipole coefficients of the dynamic and static density, correlations cause a mixing in the multipole order. In the dynamic form factor the parameters describing the coupling are linear combinations of the multipole expansion coefficients of the corresponding rigid-body distribution. Parameters describing anisotropy are directly the multipole expansion coefficients of the rigid-body center-of-mass distribution. As an example of the formalism, neutron diffraction data from cubic KCN, NaCN, KOD, NaOD and CBr4 and rhombohedral RbNO3 are reanalyzed with direct multipole analysis. In these examples the importance of coupling seems to grow with the complexity of the crystal.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 136
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 288-288 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 137
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 286-287 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The method developed for determining molecular anisotropies of condensed aromatic compounds crystallizing in the orthorhombic or monoclinic systems has been extended to naphthacene, C 18H12. This compound belongs to the triclinic system and the unit cell contains two independent molecules. Some uncertainties in Banerjee's [Z. Kristallogr. (1938), 100, 316-355] experimental measurements have been removed. The calculated values of the molecular anisotropies fit in with those of other, earlier investigated, condensed aromatic compounds.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 138
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 287-288 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The polarization correction for X-ray diffraction with a single-crystal monochromator was derived by Azaroff [Acta Cryst. (1955), 8, 701-704]. The correction was restricted to the arrangement in which the monochromator is set before the specimen crystal. In this case, the incident X-ray beam is monochromatized first, then projected on the specimen crystal. The inverse arrangement in which the monochromator is set after the specimen crystal is often used in powder diffraction. In this case, the X-ray beam is diffracted by the specimen crystal first, then monochromatized. This paper is an attempt to derive the polarization factor for the latter arrangement of the specimen crystal and the monochromator.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 139
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 337-345 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Electric fields with alternating square wave were applied to LiNbO3 and LiTaO3 single crystals in [001] directions, and extremely small ionic displacement was directly detected by the measurement of the diffracted intensities of X-rays synchronously with the applied fields. The displacement of Nb and Li ions relative to the oxygen framework were found to be 4.9 x 10-4 and 13 x 10-4 Å at E = 51.5 kV cm-1 for LiNbO3, and those of Ta and Li to be 6.8 x 10-4 and 15 x 10-4 Å at E = 50 kV cm-1 for LiTaO3. The temperature factor was observed to vary with the external field, which is attributed to the change in phonon frequency of the crystal lattice. It was found from the intensity variations in the lower-indexed reflections that the displacements of the bonding electrons of Nb-O and Ta--O bonds are much larger than those of the constituent ions, which may be the origin of the electrooptic effect. The capability of the modulation technique in the absolute structure determination of crystals is demonstrated.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 140
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 346-349 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: All geometric units in crystal structures of space groups Im3m and Pm3m and two out of the three types in those of Fm3m have m3m symmetry, whereas the remaining one of Fm3m possesses {\bar 4}3m symmetry. Theoretically, a geometric unit of m3m symmetry has atoms arranged as a collection of these possible polyhedra: octahedron, cube, cuboctahedron, truncated octahedron, truncated cube, small rhombicuboctahedron and rhombicuboctahedron. All these can be derived from truncations, sometimes repeated, of the pair of platonic solids, cube and octahedron, which possess m3m symmetry. In reality, no known crystal structure has a geometric unit with a rhombicuboctahedron or a truncated cube. The close-packing requirement causes a complicated geometric unit to start (from the center) in one of the following ways: (i) a single atom followed by an octahedron, (ii) a single atom followed by a cube, (iii) an octahedron and (iv) a cube. The survey of structures indicates that polyhedra derived from an octahedron occur more frequently in real geometric units than those related to a cube.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 141
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 356-362 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal imperfections in very thin films of metal-phthalocyanines were observed by means of high-resolution electron microscopy. It was revealed that the anisotropic molecular shape played an important role in the formation of the defect and grain boundaries. The quasi-amorphous state of phthalocyanine was found in which the existence of a linear crystal, a molecular column, was confirmed in the early stages of the formation of the three-dimensional crystal.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 142
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 863-867 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The sampling-line method is a convenient procedure for evaluating the line profile of a polycrystalline sample. To deal with size-broadening effects only, the method is applied to Bernoullian and Gaussian samples; the line profile is given by a Lorentzian function in the first case and by a similar function in the second case. For any real polycrystalline sample the intensity decreases as S-2 for large | s | = |S - Shkl|. For a given average thickness the apparent crystallite size is up to 2 times larger than for samples consisting of crystals with the same size and shape.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 143
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 401-407 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A priori structural information is incorporated into determinantal phasing techniques to improve phase prediction accuracy in resolution ranges where atomic or isotropic group-scatterer assumptions are not valid. For this purpose a conditional joint probability distribution to triplet order for any set of normalized structure factors of space groups P1 and P\bar 1 is derived. The covariance of two normalized structure factors from the original set is calculated. A more general conditional joint probability distribution, involving covariance matrices of any order, is further derived. Numerical tests are performed employing ideal models consisting of several atomic groups of known stereochemistry but with random positions and orientations. The results indicate that the inclusion of stereochemical information improves the accuracy of phase prediction. The relative merit of this strategy in either one of or both normalization and covariance calculations for different resolutions is discussed.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 144
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 560-560 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 145
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 561-562 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 146
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 577-590 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The estimation of normalized structure factors depends both on the method used to scale measured intensities and on the expectation values for those intensities. In this study different scaling functions are examined with respect to the 'true' normalized structure factors calculated for a range of refined crystal structures. The exponential scale k exp (Bs2), which includes an overall rescale factor, combined with the random-atom expectation value, is shown to provide the most reliable triplet and quartet structure-invariant relationships.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 147
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 590-598 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A reliable estimate of the overall temperature factor B is shown to be important to the calculation of normalized structure factors, and to the application of structure-invariant phasing methods. Methods for obtaining improved estimates of B from the Wilson plot procedure are examined. The use of Bayesian statistics, the inclusion of missing data, the application of least-squares weights and the compensation for Debye scattering effects in the Wilson plot are considered. Estimates of B are compared for fourteen refined structures, including three proteins.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 148
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 483-491 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The concept of MDO structures (structures of maximum degree of order) is explained in detail and defined. This concept corresponds closely to the concepts of standard, simple or regular polytypes, it seems, however, to be more adequate for complicated examples. MDO polytypes consisting of equivalent OD layers are treated in detail. For the six subcategories, simple tests showing whether a given polytype is an MDO polytype or not are given, and stepwise procedures for obtaining a complete list of all MDO polytypes of a polytypic substance are introduced. The approach is demonstrated by examples.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 149
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 498-504 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A phenomenological Landau theory yields new excitations in incommensurate structures corresponding to a phase and amplitude fluctuation of the modulating function. The dynamic structure factors for the new excitation modes are calculated in harmonic approximation and the influence of phase and amplitude fluctuations is discussed.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 150
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 510-512 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A method for determining the polarization factor for a repeatedly reflected X-ray beam is described. It is shown that, provided the relative orientations of the pre-specimen reflectors are restricted to special geometries (the usual cases), the appropriate expression for an unpolarized beam reflected m times can be simply derived. The treatment is extended to a plane-polarized beam, resulting in an expression dependent on polarization effects from the specimen alone and hence independent of the state of perfection of crystal monochromators. The latter expression may have some relevance to experiments performed with synchrotron radiation.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 151
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 516-521 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Previously reported experimental methods for X-ray phase determination are analyzed using the plane-wave dynamical theory of X-ray diffraction. The relation between the dispersion surface and the phases are considered as well as the influence of the crystal rotation relative to the Ewald sphere on the diffraction line profile. It is shown that the phase information obtained from the intensity of three-beam Borrmann diffraction may get lost due to crystal thickness effects. Three-beam Bragg reflections, either Umweg or Aufhellung, give optimal conditions to reveal the phases, provided that the relative rotation of the additional reciprocal-lattice point entering or leaving the Ewald sphere is known. With the exception of special situations, N-beam cases with N 〉 3 are found not to be suitable for phase determination, since they involve high-order phase products and thus complicate the experimental determination of the phases.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 152
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The purpose of this communication is to put forward a tensorial increment system which allows the molecular diamagnetic susceptibilities of condensed aromatic compounds to be taken into account. The susceptibilities of these molecules can therefore be looked upon as resulting from the tensorial sum of three types of C-C bonds and of ring currents. These derived values are in good agreement with the experimental susceptibilities and with the results of theoretical calculations.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 153
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 558-559 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 154
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 557-558 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Previous calculations of the stack structure of TTF and TCNQ by Govers [Acta Cryst. (1981), A37, 529-535] are corrected for a program error.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 155
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 550-557 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A method for the characterization of coincidence cells is proposed for hexagonal crystals. It is based on a simple formulation of the orientation relationships for coincidence site lattices. Therefore tables of coincidence orientation are established for different axial ratios with rational values of (c/a)2. Possible practical cases of coincidence are characterized by their comparison with these tables. This comparison is preferably performed using the description given by a rotation angle of 180°.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 156
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 62-67 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Dichroism is observed near the L1 and L3 edges of uranium in X-ray absorption spectra of single-crystal rubidium uranyl nitrate, Rb.UO2.3NO3, recorded with linearly polarized synchrotron radiation. The anomalous X-ray scattering terms f′ and f′′ calculated from these spectra are anisotropic functions of polarization direction at these wavelengths, adding new complexity to diffraction optics. These terms are measured independently in diffraction experiments with sodium uranyl acetate at five wavelengths near L3. The cubic symmetry permits the diffraction effects to be observed without the complications of macroscopic dichroism and birefringence. Both f′ and f′′ change with polarization direction by as much as 2 electrons atom-l. These values agree with those derived from the absorption experiments.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 157
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 55-61 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Convergent-beam electron diffraction (CBED) patterns contain diffracted beams from higher-order Laue zones (HOLZ), in addition to the more often observed diffracted beams from the zeroth-order reciprocal lattice zone (ZOLZ) that contains the origin of the reciprocal lattice. Since HOLZ diffraction vectors have non-zero components along the incident electron beam direction, they can detect components of static real-lattice displacement fields that lie along the incident electron beam direction, an event not possible for diffracted beams normal to the incident electron beam direction (i.e. ZOLZ diffracted beams). This effect is used in the present work to determine Burgers vectors of straight dislocations and loops in silicon from observations of splitting of HOLZ lines within the forward scattered beam Bragg disk, and from splitting of Kikuchi lines associated with HOLZ Bragg reflections. The method was also applied with limited success to dislocations in aluminum; here splitting was more difficult to observe because of the rather strong diffuse background in the CBED patterns. Calculations of HOLZ line splitting due to the presence of a dislocation in the irradiated crystal volume were in good qualitative agreement with the experimental observations. Effects on CBED patterns to be expected from some partial dislocations are discussed. This CBED method can be very useful for the determination of non-ZOLZ fault vector components in an atomic resolution structure-imaging microscope. These instruments usually have specimen tilt ranges limited to about 10°; thus conventional Burgers-vector analysis is not generally possible. Finally, the present CBED results show clearly that the projection approximation generally used to interpret structure fringe images is not strictly valid. the changes in fringe images or weak-beam images from HOLZ excitations remain to be evaluated.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 158
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 707-709 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The electrostatic energy of crystalline LiCHO2.D2O has been calculated with three sets of net atomic charges. These sets have been obtained from ab initio and extended Hückel calculations as well as by the method of Tsirel'son & Ozerov [Soy. Phys. Crystallogr. (1979), 24, 662-666] from the X-ray electron density. It is shown that only the 'experimental' set of net atomic charges provides good agreement with the experimental evaluation of the lattice energy for LiCHO2. D2O.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 159
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 71-74 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Commutator groups of simple and double point groups and space groups are determined. Unidimensional representations of crystallographic groups are then derived easily and from them the corresponding magnetic groups.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 160
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 74-78 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The anomalous scattering terms f′ and f′′ for Gd and Sm near their L3 absorption edges, measured in diffraction experiments with synchrotron radiation more nearly monochromatic than the natural level widths, show even larger effects than earlier measurements with a larger X-ray bandwidth. A test of angular dependence shows f′ for Sm to decrease in magnitude with increasing diffraction angle, while f′′ is essentially constant.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 161
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 87-92 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A general structure-factor formula for n-dimensionally modulated structures (n = 1, 2, ...) has been derived to have both density (or substitutional) and displacive modulations. This structure-factor formula covers any modulated structure described by a (3 + n)-dimensional space group. Future papers show the applications of this formula to one- and three-dimensional modulations.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 162
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 93-98 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The coherent X-ray diffraction experiment may be used to determine an electron density matrix for a crystal. Equations are displayed whose purpose is to convert measured scattering intensities (or structure factors) into a density matrix corresponding to a single determinant of molecular orbitals. With H and H2 as model systems it is shown that the equations may be solved and that the solutions are physically meaningful. The results are compared to those obtained by ordinary least-squares refinement.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 163
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 79-86 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The modulated structure of the NC-type pyrrhotite Fe1 - xS with x = 0.09 has been determined. The analysis is based on a four-dimensional space group, Wpna21qq1, and an anharmonic modulation model with 53 positional, two thermal, and eight occupational parameters including up to fourth-order harmonics, a = 11.952, b = 6.892, c = 5.744 Å. The final R for 404 observed reflections is 0.097. The modulation wave for occupation probability of Fe shows a strong anharmonicity and has a low value in a narrow range corresponding to successive Fe layers perpendicular to the c axis of the fundamental NiAs-type structure. From this and the four-dimensional symmetry, it is concluded that Fe vacancies are distributed spirally along the c axis. The relationship between the usual superstructure model and this four-dimensional description is discussed.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 164
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 98-102 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Expressions for the estimation of the |GH| values, the | EH values of the squared structure, on the basis of all quartets in which H is a cross-term vector are presented for the space groups P1 and P\bar 1. A reliable estimation procedure was developed employing the quartets with highest quartet product only. It appears that in this way |E| values of strong or weak reflections outside the limiting sphere could be predicted. An implication of this is that for quartets with only two cross terms in the measured area of reciprocal space, the E's of which are both either large or small, the |E| of the third cross term is more likely to be large or small respectively. It is further shown that the estimated |G| values sharpen the Patterson synthesis; however, at its present state this technique does not offer advantages over other sharpening procedures.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 165
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 729-733 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Bragg intensities of β-PbF2 (with the cubic fluorite structure) have been measured in the step-scan mode up to sin θ/λ = 1.17 Å-1 at 295, 461 and 625 K by X-ray diffraction: a = 5.925 (2), 5.952 (2), 5.982 (4) Å, respectively; R = 0.013 for 103 reflections, 0.015 for 103 reflections, 0.018 for 106 reflections, respectively. The intensities were used for the refinement of anharmonic temperature factors up to third order for F- and up to sixth order for Pb2+. The temperature-factor formalism was based on the Gram-Charlier expansion. The probability density function (p.d.f.) of the F- and Pb2+ ions were calculated from the coefficients of the anharmonic temperature factors. The p.d.f. maps gave clear evidence that the Pb2+ ions do not carry out isotropic thermal motion. The atomic potentials of the Pb2+ ions (derived from the p.d.f. maps) indicate that the thermal motion of the excited Pb2+ ions is strongly influenced by the repulsion terms along the Pb2+-F- bonds. The F- ions carry out their largest thermal vibrations along 〈111〉 towards the centre of the elementary cell.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 166
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 744-745 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Diffuse X-ray scattering investigations on the existence of short-range order (SRO) have been carried out in the Ni-Ta system for different concentrations and annealing temperatures. The values of the SRO parameters for the first coordination shell are observed to have anomalously large negative values for all the samples studied. These values of α1 depend upon the annealing temperatures and the concentration of Ta atoms in the Ni-Ta system. The results of the theoretical predictions of the ordering potential, obtained with the formulae of the electronic theory of SRO, confirm the existence of very strong attractive correlation between the atoms of the different species in this system.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 167
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 751-752 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 168
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 129-132 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The concepts of information theory have been applied to the analysis of spatial array data in the maximum entropy method. The development is similar to that of Tsoucaris's maximum determinant method for phase determination. It is shown that a maximum determinant (of structure factors) corresponds exactly to a function of maximum entropy. The squared modulus of its Fourier transform formally approximates the true electron density.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 169
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 122-128 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A generalized maximum determinant rule is shown to be equivalent to maximizing the integral, of the logarithm of the electron density, i.e. equivalent to the 'maximum entropy method' (MEM) of image reconstruction. Relations between the structure factors and the Fourier coefficients of the reciprocal of the electron density follow, leading to new algorithms for phase determination and refinement. Although structures with equal, spherical, resolved atoms automatically satisfy the MEM phase relations, the method really requires only positivity and 'peakiness' of the electron density.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 170
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 870-871 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Magnetoelectric classes in which the magnetoelectric tensor is non-symmetrical allow the existence of spontaneous electrical currents.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 171
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 875-876 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 172
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 874-875 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Existing tables of seminvariant vectors for centred space-groups are in terms of primitive indices only. The semi-invariant vectors for use with centred indices are derived and tabulated for centred spacegroups.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 173
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 877-877 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 174
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 878-878 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 175
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 167-169 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In biaxial crystals, measurement of the angle between the two optic axes, 2V, is constant for a given crystal, at a given temperature, and for a given wavelength. A study of the optical properties of anthracene (C14H10) was done because of conflicting results in the literature and because recently developed techniques introduce computer and statistical methods into the practice of optical crystallography permitting greater accuracy. For anthracene at 20°C, 2V = 90.0 (1.8)° at 540 nm, and 2V = 89.4 (1.8)° at 900 nm. The work was complicated by the fact that the anthracene crystal rapidly dissolves in immersion media. Data were completed on four separate crystals, three at 540 nm and one at 900 nm. The data were analyzed by the Bloss-Reiss-Rohrer program EXCALIBR with Joel's equation to find the optic axes, and refinement was done by least squares to calculate an accurate 2V. The molecular refractivities are calculated from the crystalline refractivities. The optical and diamagnetic data are compared.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 176
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 170-170 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: For the eleven pairs of enantiomorphous space groups there are special sums of triple-product phases (identities), the values of which depend on the space group. By means of anomalous diffraction that sum of phases can be estimated without a priori determination of the structure |Kroon, Spek & Krabbendam (1977). Acta Cryst. A33, 382-385]. It is shown that, as a consequence of this, a priori space-group determination (and enantiomorph determination) can be effected for this class of space groups.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 177
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 171-172 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Conventional application of direct methods sometimes fails because of systematically aberrant triples. A straightforward method, using unmodified MULTAN programs, is given for the solution of such problems. Two successful applications are described.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 178
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 172-172 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In the paper by Britton & Dunitz [Acta Cryst. (1981), A37, 131-132] three errors have been printed. On p. 131, 2nd column, line 5: '-2' should be changed to '-3'; on p. 132, 1st column, line 6: 'one-third' should be changed to 'half'; p. 132, 2nd column, lines 2-3: 'relatively even deeper' should be changed to 'only slightly less deep'.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 179
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 172-172 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 180
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 173-173 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 181
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 173-174 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 182
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 174-174 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 183
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 223-224 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The definition of the double space groups is extended. All the new double space groups are classified.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 184
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 304-310 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A number of polymers have been discovered recently for which the intensity of some Bragg reflections with d 〉 10 Å considerably increases with temperature. Thermal expansion may be the reason for this anomalous phenomena. In sufficiently large molecules electron density distribution should change at the molecular boundaries upon thermal expansion. In the middle part of a molecule, owing to the rigidity of interatomic bonds, an increase in temperature will not cause appreciable changes. As a result, thermal expansion may lead to a re-distribution of the electron density and an increase in the intensity of Bragg reflections with temperature. The scattering from model systems of particles was calculated. The calculations show that the rate of the growth of the Bragg reflection intensity with maximum d increases when a relative size of the central part of particle with constant density increases. The larger the molecule, the faster the Bragg reflection intensity increases with temperature rise. Thermal expansion should lead to an increase in the intensity of Bragg reflections with largest d and thermal expansion should not affect the intensity of Bragg reflections at all if d values are small. The temperature factor of the intensity associated with thermal expansion should not depend on the Debye-Waller factor. The Debye-Waller factor characterizes the effect of thermal vibrations on the intensity of Bragg reflections in the harmonic approximation, while thermal expansion is related to anharmonic effects.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 185
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 318-326 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: If ρ(x) describes the electron density distribution of a structure with pseudotranslation t of index p, the 'strong' reflexions H (H.t integer) determine the structure \hat{\rho}(x) of the subcell and the superstructure reflexions U (U.t not integer) the complement structure \tilde {\rho}(x) = ρ(x) - \hat{\rho}(x) . But the weak reflexions U are also defined by the structure ρs(x) = ρ(x) - min {ρ(x + t), ..., ρ(x + pt)}. ρs(x) is always positive and direct methods are available for the main and superstructure reflexions separately. The shape of the maxima in ρs(x) depends on the type of the pseudotranslation t and is often not known a priori, but separate normalization of main and superstructure reflexions is the first approximation for normalizing structures with unknown 〈F2abs〉. If the index p of t is greater than 2 the phase estimation of triplets and quartets is less reliable than in normal cases depending on the degree of rational dependency among the coordinates of the maxima in ρs(x), under specific conditions triplets with high value of κ are more reliably π than 0. Estimating triplets or quartets of 'mixed' type - containing weak and strong reflexions - has less theoretical foundation because of different functional forms of the E values of strong and weak reflexions.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 186
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 327-333 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Formulas are presented for the calculation of the cosines of n-tet phase invariants and embedded seminvariants in all the space groups. They are shown to be of the form of a particular type of expected value formula that is derivable from the joint probability distribution. In the recent literature, formulas for phase invariants and seminvariants have been given in the form of conditional probability distributions. A detailed comparison of the relative merits of the two types of formulas, expected value and conditional distribution, has not yet been made. The variety of potential applications is quite vast and therefore it may require much effort to make evaluations of current theories. Should it seem worthwhile, the determinantal joint probability distributions employed in this paper could provide the basis for the derivation of additional conditional probability distributions. They are likely to be much more complex, however, than the expected value formulas. Some simple calculations with triplet and quartet invariants involving random structures in space group P1 show a considerable decrease in the reliability of the expected value formulas as the complexity of the structure increases. A comparable observation had been made in the past for conditional probability distributions for triplet phase invariants. Current theories present the possibility of obtaining information in special circumstances, for example, with respect to selected embedded seminvariants. How extensive and how useful such information might be, particularly with respect to the truly difficult structures that occur among the essentially equal-atom, noncentrosymmetric crystals with 100 or more nonhydrogen atoms in the asymmetric unit, remains to be seen.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 187
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 333-336 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Radial distribution analysis studies by X-ray diffraction of carbon blacks obtained by pyrolysis of benzene C6H6, toluene, C7H8, and sucrose, C12H22O11, and samples of ultracarbon of the medicinal variety have been carried out. Bonding distances, coordination numbers and the layer dimensions have been determined. It has been observed that the carbon blacks have turbostratic structures. The C-C distances in the carbon layers lie in the range of that for aromatic rings and double bonds. Ultracarbon has the C-C bonding distance corresponding to graphite.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 188
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 391-393 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A change in the diffuse scattering intensity distribution as a function of Al concentration in the α-phase Cu-Al solid solution is examined. The shape and intensity of the diffuse{\bar 1}11 and 020 reflexions are shown to change with increasing Al concentration. With 10 at.% AI as the starting point, new diffuse reflexions appear. These are interpreted in terms of the formation of new Al atom configurations.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 189
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 396-396 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 190
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 395-396 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 191
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 396-397 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 192
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 873-873 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Foster & Hargreaves [Acta Cryst. (1963), 16, 1127], in discussing partial mixed moments of structure amplitudes, remark in passing 'For the triclinic, monoclinic and orthorhombic space groups the partial moments mpq are zero when either p or q is odd, but for higher symmetries non-zero moments exist for p odd and q even'; the remark is repeated without comment by Srinivasan & Parthasarathy [Some Statistical Applications in X-ray Crystallography (1976). Oxford: Pergamon Press]. Shmueli & Wilson failed to find any such non-zero moments among the general reflexions for any space group, and the problem has therefore been re-examined. Non-zero odd mixed moments are often found to occur in the plane groups with threefold or sixfold rotors, and hence in the hkO, but not the hkl, reflexions in space groups with trigonal or hexagonal symmetry. Details will be given in a forthcoming paper by Shmueli & Kaldor.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 193
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 15 (1982), S. 89-93 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A five-channel solid-state detector of Si(Li) type has been made together with the necessary data-collecting system. Its characteristics and a preliminary application on the intensity measurements and on the anomalous scattering near the Ga K edge of GaP as a function of X-ray energy are described.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 194
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 15 (1982), S. 99-100 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Attenuator factors are functionally dependent on X-ray flux when dead time is ignored. The combination of this effect with counting losses downgrades diffracted intensity progressively with increasing intensity and is therefore liable to be confused with the effect of extinction. It can have a significant influence on the accuracy of the resultant structure factors. Estimation and elimination of this error source is straightforward.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 195
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 15 (1982), S. 114-116 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Crystal data for α-, β- and γ-Ag2WO4 were collected from Cu Kα1 powder diagrams, α-Ag2WO4 is orthorhombic (Pn2n) with a = 10.820(2), b = 12.018(2) and c = 5.900(1) Å. β-Ag2WO4 is hexagonal (P63 or P63/m) with a = 11.0925(3) and c = 7.5424(4) Å. γ-Ag2WO4 is cubic (Fd3m, spinel type) with a = 9.352(1) Å.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 196
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 15 (1982), S. 122-125 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A previously published library program [Wagner, Esling & Baro (1977). Texture Cryst. Solids, 2, 225–241] allowed the creation and storage of the set of numerical values necessary for three-dimensional texture analysis, with the even ranks in the spherical harmonics expansion. To take into account the recent developments in texture analysis, a more general version of this program is proposed, including, besides the calculation for even ranks, its extension to the odd ones. In addition, the formulae and the general analytical expressions, valid whatever the rank l, are given for the set of the calculated constants and functions.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 197
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 15 (1982), S. 135-136 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Computer programs to project crystal packing along any of the three crystallographic axes [Chacko & Varughese (1976). J. Appl. Cryst. 9, 508–509] and to obtain a perspective view of a single molecule [Cole & Adamson (1969). Acta Cryst. A25, 535–539] have been reported. A new computer program to obtain molecular illustrations as line diagrams or perspective views with an option for stereo pairs is presented. The program allows projection of a molecule or unit-cell contents along any desired direction. It has been written for a small (8K)-memory IBM 1130 computer system where Johnson's [Rep.ORNL-3794. (1965). Oak Ridge National Laboratory, Tennessee] ORTEP cannot be accommodated and can be easily adapted to any system supporting Fortran IV.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 198
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 15 (1982), S. 190-198 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Diffraction patterns from multi-element alloys, composite materials, enriched ores and other materials involving a mix of several phases often contain regions of overlapping diffraction peaks. In many cases, the peaks can be separated by a combination of numerical differentiation of the data and non-linear least-squares curve-fitting techniques. The derivative provides a powerful but simple technique for distinguishing the number of peaks and their locations within a scramble. These results are required as input to a least-squares curve-fitting routine. The end result of this two-step procedure is a set of parameters that define the positions, shape, width and areas of the separate peaks. A statistical analysis of the data requirements indicates that a good second derivative can be obtained with a peak count in the ̃105 range using raw data, and the ̃104 range with digital smoothing. The use of less accurate analog scans is also discussed. Examples are given with overlapping peaks in a 2θ range of less than 1° . The theoretical results describing the data requirements, resolution, distortion effects, and peak enhancement are based upon a Pearson VII function which is capable of describing all shapes continuously between the Cauchy, modified Lorentzian and the Gaussian.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 199
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 15 (1982), S. 216-226 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: An experimental method is described for the determination of crystallite dimensions in polycrystalline materials. It is based on studying the geometry of streaks that appear in powder photographs taken with white X-ray radiation. A detailed analysis is presented that includes a differentiation between these streaks and somewhat similar streaks due to asterism. Results by synchrotron radiation from powder samples of various materials are discussed and compared with the crystallite dimensions obtained by other methods. It is demonstrated that the method is largely complementary to measurements by electron microscopy and that it is particularly useful for the determination of the thickness distribution of thin (0.005–0.5 μm) platelets, oriented parallel to the substrate.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 200
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 15 (1982), S. 241-244 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A low-temperature camera for single-crystal X-ray investigation between 28 and 350 K has been developed for a modified Weissenberg goniometer. Cooling is provided by a double-stage cryorefrigerator which is firmly attached to the low-temperature camera. Stranded copper cables ensure a flexible heat transfer between crystal and cold finger allowing a crystal rotation of 180°. Compared to the usual Weissenberg technique almost no further limitation is given on the accessible angular range of the scattered radiation.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...