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)
  • Annual Reviews
  • 1980-1984  (10,174)
  • 1935-1939  (289)
Collection
Years
Year
  • 201
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 548-552 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: X-ray intensity measurements from an extended-face single crystal of cubic zinc selenide obtained by Mcintyre, Moss & Barnea [Acta Cryst. (1980), A36, 482-490] have been reanalysed with a view to explaining the unresolved discrepancies between theory and experiment present in the original analysis of the most severely extinguished reflections. The results obtained are shown to complement the recent findings of a wavelength-dependent study using the same crystal specimen [Stevenson & Barnea (1983). Acta Cryst. A39, 538-547] and foreshadow the need to allow for the presence of the Borrmann effect.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 202
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 813-817 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A procedure is presented for three-dimensional refinement of heavy-atom parameters without the use of phase information in the methods of single and multiple isomorphous replacement. This procedure is based on the Patterson-function correlation method of Rossmann [Acta Cryst. (1960), 13, 221-226] except that the origins of the Patterson functions are now removed from this correlation and centric and acentric reflections are treated separately. The resulting procedure is shown theoretically and by application to three test cases to yield accurate and essentially unbiased estimates of the occupancies, thermal parameters, and positions of heavy-atom sites.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 203
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 824-824 
    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 ...
  • 204
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 597-598 
    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 ...
  • 205
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 598-598 
    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 ...
  • 206
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 88-88 
    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 ...
  • 207
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 294-300 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: With error-free diffraction data from the protein cytochrome c550 from Paracoccus denitrificans, having molecular weight Mr ∼ 14 500, space group P212121, and a single PtCl2-4 derivative, estimates (0 or π) of the three-phase structure invariants are obtained by recently secured direct methods employing the six-magnitude first neighborhood [Hauptman (1982). Acta Cryst. A38, 289-294] and compared with the known values. The comparison shows that these methods are capable of estimating reliably several tens of thousands of those invariants having the extreme values 0 or π, approximately. It is therefore anticipated that direct methods will play an increasingly important role in the determination of macromolecular structures.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 208
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 310-317 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The image formation of high-voltage, high-resolution electron microscopy of ordered alloys has been studied on the basis of many-beam dynamical diffraction theory. It is revealed that superstructure images are observable for a rather thick crystal when nearly kinematical relationships hold among certain beams of the superlattice reflections; these beams are almost in phase and have amplitudes proportional to their structure factors. Thickness dependences of the phase differences and the scattering amplitudes are calculated for the superstructure of D023 type of the gold-based alloys Au3X (X = Mg, Zn and Cd). The results are discussed in connection with the difference in atomic scattering factors of the constituents X. The contrast of the superstructure image is discussed in terms of the amplitude-phase diagram of the superlattice reflections.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 209
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 167-167 
    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 ...
  • 210
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 647-650 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The recently published thermal parameters of Ba, Na, Mg, Ni, and NH4 thiosulphates have been analysed for the rigid-body motion of the S2O2-3 group using the TL and TLS treatments. In the cases of Ba, Na and NH4 the rigidity of the group has been established and justified by employing various rigidity tests. Librational corrections to bond lengths have been found to be appreciable. For the cases of Mg and Ni the rigidity has been observed, but due to high e.s.d.'s detailed analysis has not been made. Hamilton's test has shown that the TLS treatment is preferable to the TL in all cases.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 211
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 899-901 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: If electron density distributions of different provenance need to be compared, the evaluation of the charge contents of peaks in deformation densities is useful (besides the usual comparison of density sections). Since deformation peaks are often of approximately ellipsoidal shape, a procedure is proposed in which a rotation ellipsoid is placed in the peak position so that it encloses the peak and separates it from the neighbouring peaks. The charge contents of the peaks are calculated by numerical integration where positive; zero and negative values of the electron density are treated separately. This can be achieved by a minor alteration of a standard Fourier program. Numerical results are presented for p-dicyanobenzene. The C-C bond peaks contain 0.19-0.26 electrons, and the C-N bond peak about 0.26 electrons.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 212
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The average value of the residual R2 and its spread σ(R2) is described as a function of a threshold a, below which Eo2 values are omitted from the data set. Theoretical expressions, valid for finite data sets in the space groups P1 and P{\bar 1}, are derived for (R2) and σ(R2) as functions of a for models containing atoms correctly as well as incorrectly positioned. Use of a threshold causes a decrease in the resolving power of R2-based strategies used in automated structure evaluations. Random elimination of Eo values gives rise to a larger loss of resolving power than does the elimination of small Eo values.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 213
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 948-949 
    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 ...
  • 214
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 941-946 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In calculating the lattice-energy hypersurface by the systematic variation of the molecular rigid-body parameters and the lattice constants, the ranges to be scanned depend on the molecular symmetry and on the space group. A generalization of Hirshfeld's approach [Hirshfeld (1968). Acta Cryst. A24, 301-311] applicable to the case of variable lattice constants is suggested. The symmetry of the multidimensional parameter space is defined by the direct product of the molecular point group and a normalizer NA(F) of the space group F. The normalizer NA (F) is a group of affine transformations of the crystal axes that leave invariant the coordinates of equivalent positions. An asymmetric unit of the parameter space is obtained through keeping the lattice constants within such ranges that satisfy the Niggli reduced-cell conditions.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 215
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 297-305 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A realistic molecular dynamics calculation for naphthalene is presented and a comparison is made between the simulation and the crystallographic data. The molecular dynamics sample consists of 4096 molecules arranged in a volume with cyclic boundary conditions, each molecule being associated with one processing element of the ICL DAP computer. The potential functions used are the same as those used for lattice dynamics, and are developed from atom- atom 6-exp functions. A comparison with a lattice dynamical result establishes the correctness of the program. Temperature is introduced in the usual molecular dynamics way, resulting in a true modelling of anharmonic behaviour. The calculation proceeds at zero pressure throughout, yielding the temperature variation of the crystalline unit cell, the mean molecular orientation and the rigid-body thermal vibration tensors T and L. These are compared with the recently reported results measured by neutron scattering from powder samples and analysed through constrained refinements. The variation of unit-cell volume with temperature is particularly close to the experimental result, though discrepancies begin to be significant in measurements involving the orientational behaviour of the molecules.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 216
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 309-310 
    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 ...
  • 217
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 309-309 
    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 ...
  • 218
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 308-309 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The incorrect assignment of atom type leads not only to incorrect thermal parameters but in unfavourable circumstances, such as having a limited data set or through overweighting low-order reflections, to incorrect bond distances.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 219
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 310-310 
    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 ...
  • 220
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 312-312 
    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 ...
  • 221
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 340-346 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An a posteriori method of the determination of a correct set of structure-factor phases based on a comparison between the trial and theoretical distribution functions of semivariants, using the χ2 test, makes possible the full utilization of a priori structure information contained in the phase relationships. It is expected that the application of this method should raise the efficiency of existing direct methods.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 222
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 350-356 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: As a part of a systematic project of evaluating temperature factors for molecular crystals in a harmonic approximation, following the Born-von Kàrmàn procedure, application to essentially 'rigid' aromatic hydrocarbons has been reconsidered. In this approximation, where 'rigidity' just implies non-mixing between internal vibrational modes and external ('lattice') modes, contributions of the former to the temperature factors of the various atoms have been added to the corresponding contributions of the latter modes. Following Gwinn's method for normal coordinate analysis in the molecule, and Pawley's method for calculating the lattice modes, it is possible to write highly efficient routines, so that practical application to the various molecules becomes easy and straightforward, the final result being reached in a quite reasonable computing time, with a 'usual' crystallographic input. For intermolecular interactions, Williams IVa potentials have been used, and a Califano-Neto harmonic force field has been adopted for calculating in-plane internal vibration modes; a suitable value for torsional force constants has been assigned for calculating the out- of-plane modes. For these calculations, which have been carried out on benzene, naphthalene (h8 and d8), anthracene, phenanthrene and pyrene as examples, the relative importance of intramolecular contribution can be seen in all these compounds, with respect, for instance, to the ring members (here only carbon atoms), or to the peripheral members (here only hydrogen atoms). Because of TDS influence upon the experimental results, the agreement with the observed B's is generally less good than for simpler models, where the internal modes are neglected. For H atoms, the calculated internal contributions to the B's are too high in the case of benzene and naphthalene, and about right for pyrene. The situation is discussed in terms of the effect of packing upon internal modes, and relative non-rigidity of pyrene with respect to smaller molecules.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 223
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 372-377 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The smearing of the deformation density in the diatomics H2, CH, Bell, CO and N2, caused by internal vibration, is calculated using a large number of LCAO Hartree-Fock-Slater electronic wave- functions. Both the effect of anharmonicity and the thermal population of rotational and vibrational states at 300 K are considered. The main conclusion is that the effect of the smearing is very small for these molecules. Compared to the effect of the anharmonic zero-point vibration upon the charge deformation density, the influence of including higher states at 300 K is negligible.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 224
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 362-371 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Generalized probability density functions, cumulative distribution functions and moments of the normalized structure amplitude |E|, depending on space-group symmetry of the crystal and on the composition of the asymmetric unit, were extended to include the tenth moment of |E| and five-term expansions. The formalism was also simplified and is presented in a concise and unified form. The equations linking the formalism to practical problems, the composition and space-group terms, are discussed from a practical point of view and a convenient implementation of the above statistics in a computer program is indicated. The generalized cumulative distributions of |E| and of the normalized intensity z = |E|2 are compared with corresponding distributions based on five published structures, each containing one outstandingly heavy atom (Pt, Rh and Br) and about twenty light ones in the asymmetric unit, excluding hydrogens. These examples indicate that the above formalism is a valuable tool for resolving space-group ambiguities which cannot be treated by conventional methods because of effects of atomic heterogeneity. N(z) distributions for a structure belonging to the space group Fddd show that the theoretical expressions correctly predict the existence of different intensity distributions in reflection subsets with hkl all even and hkl all odd for this space group.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 225
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 388-390 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: From the elastic stiffness constants Cij of ammonium fluoroberyllate at room temperature, wave velocity surfaces have been calculated and are shown in three different sections (XY, YZ, ZX). The mean sound velocity in the crystal has thus been determined and used to calculate the Debye temperature of (NH4)2BeF4. The Debye temperature so determined is 381 K. Some of the bulk elastic properties of polycrystalline (NH4)2BeF4 have also been calculated using the above Cij values.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 226
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 378-387 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Using a narrow aperture in front of a detector, the intensity distribution of a single Bragg reflexion has been determined experimentally in terms of two variables, the angular setting of the crystal and that of the detector aperture. The resultant two-dimensional distributions, corresponding to the main scan procedures, ω, ω/θ, ω/2θ, show in a direct pictorial manner the interaction of the X-ray source, the spectral composition and the mosaic (and fragment) composition of the crystal. The clarity of presentation contrasts with earlier studies where the various components were projected onto one dimension. The two-dimensional presentation allows a clearer appreciation of (a) the rôle of the various components of the experiment and (b) the significance and function of the various scan procedures, ω, ω/θ, ω/2θ, corresponding to σ = 0, 1, 2 respectively, σ being the 2θ:ω scan ratio. This study leads to a new improved prescription for the measurement of integrated intensity which is more compatible with the spatial distribution of the Bragg reflexion. It also points to the existence of an inbuilt systematic error source in the conventional prescription, only made evident as a result of the extension into the second dimension. The possibility of a different procedure for the measurement of integrated intensity - the 'slice' ω/2θ scan - is indicated. This scan has potential advantages, one being that it would allow a more precise specification of background, hence bypassing the problem of variable truncation and leading therefore to the establishment of improved accuracy in structure factors. This study should also prove of interest for the future application and exploitation of linear and two-dimensional counters in single-crystal studies.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 227
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 390-391 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A defect line across the 002 diffuse spots scattered from a pyrolytic graphite plate has, for the first time, been clearly observed in X-ray films taken with unfiltered radiation from a copper target. The line was caused by the 002 Bragg reflection of the thermal diffuse scattering.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 228
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 42-50 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Three-periodic nets are connected graphs which permit embeddings having a threefold periodicity. To many crystal structures such nets can be meaningfully assigned and used to express the topology of the structures. It is shown that such a net can be fully characterized by a finite graph in which the edges are labelled in a suitable way. The reversal of the process of assigning a labelled finite graph to a given net can be used to generate nets of real and hypothetical crystal structures in a systematic fashion.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 229
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 393-395 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The rigid-body analysis of the thermal vibrations in seventeen molecular structures by Burns, Ferrier & McMullan [Acta Cryst. (1967), 22, 623-629] has been repeated and major discrepancies have been observed. The sources of errors have been diagnosed and the relevant comments together with the new list of results are reported.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 230
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 116-120 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The internal strain parameter (or the bond-bending parameter) of zinc-blende-structure materials can be obtained from the stress dependence of the intensity of weak reflections in uniaxially stressed crystals. The theory, including dispersion and temperature effects, is presented and applied to the reanalysis of earlier work on gallium arsenide. The results are inconsistent, leaving the bond-bending parameter of this material unknown.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 231
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 395-395 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Equations (15), (16), (17), (18), and (20) in the paper by Hiragi & Ihara [Acta Cryst. (1981), A37, 378-382] are incorrect. These equations should be as follows: \ matrix { F = 4A^{2}C \Biggl [ \sum_{k=l}^{n} f \Biggl ( s_{1},\varphi - {{2\pi}\over{n}}k \Biggr ) \Biggr ] \Psi _{c}, \cr f(s_{1},\beta) = \Biggl [s_{1}^{2}A^{2} \Biggl ( \tan ^{2} {{\pi}\over{n}} \sin ^{2} \beta - \cos ^{2} \beta \Biggr ) \Biggr ]^{-1},}\eqno (15) \matrix { x \Biggl { \exp(is_{1} A \cos \beta) \cr x \Biggl [ i \cot \beta \sin \Biggl ( s_{1} A \tan {{\pi}\over{n}} \sin \beta \Biggr ) \cr - \tan {{\pi}\over{n}} \cos \Biggl ( s_{1} A \tan {{\pi}\over{n}} \sin \beta \Biggr ) \Biggr ] + \tan {{\pi}\over{n}} \Biggr }, } \eqno (16)V = 2\pi ABC, \eqno (17)F = {{4\pi ABCJ_{1}(s_{1}, K)}\over{s_{1} K}} \Psi _{C} \eqno (18)F = 4\pi ABC{{\sin (sL) - sL \cos (sL)}\over{(sL)^{3}}} \eqno (20) Equations (15) and (16) in the original article lead to incorrect scattering intensity, whereas equations (17), (18), and (20) give the correct but unnormalized value. The figures in the article were calculated with the correct equations and hence need no alteration.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 232
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 397-397 
    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 ...
  • 233
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 397-397 
    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 ...
  • 234
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 397-398 
    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 ...
  • 235
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 398-399 
    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 ...
  • 236
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 399-399 
    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 ...
  • 237
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 399-400 
    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 ...
  • 238
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 408-413 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The resolution improvement and/or phase correction method devised for X-ray crystallography has been developed within the weak-scattering approximation for electron crystallography. Here the information of electron micrography and electron diffraction can be effectively combined. The usefulness of this method to improve the resolution and to improve the image quality has been demonstrated by test calculations. This method will be effective for radiation-sensitive materials, because it can work with only one micrograph and the diffraction data.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 239
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 725-729 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Electron-density distribution in metallic iron has been determined based on the reflection data measured up to sin θ/λ = 1.36 Å-1 with Mo Kα radiation using a spherical specimen of 0.186 (6) mm in diameter. Fe is cubic, Im3m, a = 2.8652 (1) Å, V = 23.522 (3) Å3, Z = 2, μ(Mo Kα) = 30.35 mm-1 (T = 297 K). Final R was 0.007 for the 37 unique reflections, the internal agreement factor for the equivalent reflections being 0.013 for the 527 observed reflections. In the difference synthesis a positive peak of 0.7 (1) e Å-3 was found in the [111] direction at 0.32 (1) Å from the iron nucleus and a trough of -0.6 (1) Å-3 was found in the [100] direction at 0.54 (1) Å from the nucleus. Charge asphericity in iron metal, presumably due to the 3d electrons in t2g orbitals, is essentially the same as that of the other 3d b.c.c. metals, V and Cr.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 240
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 502-507 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In this paper is described the realization of an idea due to J. W. M. Dumond who, almost 50 years ago, suggested that Bragg diffraction peaks might be made narrower by multiple reflection [Dumond (1937). Phys. Rev. 52, 872-883]. The optical elements which result belong to a family of harmonic free monochromators, X-ray and neutron polarizers whose properties make feasible many new Bragg diffraction optical systems.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 241
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 264-269 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The hydrous lanthanide oxides comprise a complicated series of both crystalline and amorphous compounds. The amorphous short-range-order (SRO) phase of hydrous erbium oxide is the subject of this work. A thorough discussion of the instrumental arrangement and electronic counting chain for the X-radiation diffraction data collection is included. The scattering profiles for hydrous erbium oxide are shown and details of the ensuing data correction procedures are given. A radial distribution analysis of the calculated interference function, Si(S), was performed. SRO interatomic distances and the first-shell coordination number are reported. The mean Er-O bond distance is found to be 2.36 Å and the erbium metal is nine coordinated. Comparison of the experimental radial distribution curve to ones calculated from crystalline systems lend credibility to the experimentally determined distances.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 242
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 269-277 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A procedure is suggested for the refinement of a set of protein phases and for its extension to a higher resolution, which is a development of the approach of Agarwal & Isaacs [Proc. Natl Acad. Sci. USA, (1977), 74, 2835-2839]. A new set of phases is obtained by combining the starting phases with those calculated from a stereochemically non-conditioned coarse 'atomic' model which is automatically constructed and subjected to a least-squares refinement in reciprocal space. The method has been tested with actinidin data generated from atomic coordinates. Starting from the phases calculated to 3 Å resolution and the amplitudes calculated to 2 Å resolution a new set of phases was obtained with a mean error of 31° for 12 713 non-centrosymmetric reflections in the range to 2 Å. The refinement of the phases to 3 Å, resolution for γ-crystallin IIIb from calf lens and its extension to 2.7 Å resolution resulted in a noticeable improvement in the electron density map.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 243
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 283-291 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The problem of calculating the two-wave X-ray field on the basis of the Takagi-Taupin equations is discussed for the general case of curved lattice planes. A two-dimensional integral equation which incorporates the nature of the incoming radiation, the form of the crystal/vacuum boundary, and the curvature of the structure, is deduced. Analytical solutions for the symmetrical Laue case with incoming plane waves are obtained directly for perfect crystals by means of iteration. The same method permits a simple derivation of the narrow-wave Laue and Bragg cases. Modulated wave fronts are discussed, and it is shown that a cut-off in the width of an incoming plane wave leads to lateral oscillations which are superimposed on the Pendellösung fringes. Bragg and Laue shadow fields are obtained. The influence of a non-zero kernel is discussed and a numerical procedure for calculating wave amplitudes in curved crystals is presented.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 244
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 803-810 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The temperature variation of the unit cell and molecular orientation in perdeuteronaphthalene is measured with considerable accuracy by neutron diffraction from a powder sample in the temperature range from 5 to 293 K. Measurements were done on the D1A and D1B instruments at ILL Grenoble. Results were obtained through constrained refinements using the program EDINP. The fundamental problem of background scattering is scrutinized, concluding that even with such a problem it is possible to obtain good measurements of rigid-body thermal-motion tensors by this technique. These results are of importance for the lattice dynamical studies of this system.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 245
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 313-313 
    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 ...
  • 246
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 338-340 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The aim of the phase determination is formulated as a minimization of a function of estimated errors in the phases. It is concluded that a good phase-determining procedure in direct methods has to fulfil the following requirements. 1. The probability distributions of seminvariants used should contain the maximal amount of a priori structure information. 2. The whole information contained in probability distributions should be employed. 3. The choice of the starting set and the set of phase relations used should minimize Σ|FH|2 var φH. The procedures that are able to fulfil these requirements are described in the following papers [Hašek (1984). Acta Cryst. A40, 340-346, 346-350, 350-352].
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 247
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 331-337 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The interpretation of physical properties of incommensurate modulated crystals leads to the use of their point groups and their total character tables in their superspaces. Examples are chosen of point groups of holohedries of the two hypercubic crystal systems - primitive and body-centred- in four-dimensional space. A geometrical presentation is given of the point group - including its character table - of the primitive hypercubic crystal system, as it is useful for the prediction and simplification of tensorial physical properties of the corresponding crystals. Through geometrical considerations, the exceptional splitting of the hypercubic family of \bb E4 into two crystal systems is easily proved. Finally, the two different relations - according to the parity of n - existing between the point group of the primitive hypercube of \bb En and its subgroup of rotations are explained.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 248
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 350-352 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The proposed method of determination of a correct set of phases is based on a comparison between the trial and theoretical distributions of seminvariants using the Kolmogorov test. If the Kolmogorov test is restricted to a single region of magnitudes where only a small variance around the mean seminvariant value is expected, then the test is reduced to a simple rule. The smaller the number of seminvariants differing significantly from the expected mean value, the more probable the set of phases. In this simple form the Kolmogorov test has been used since the very beginnings of direct methods. In spite of the fact that the method seems to be less efficient than the distribution fitting using the x2 test [Hašek (1984). Acta Cryst. A40, its simplicity and low claim on computing time enables one to survey a large number of trial sets and so to increase the power of the method based on a combination of the Kolmogorov test with the x2 test, or with the low-order distribution moment test.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 249
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 364-366 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A comparison of the two methods available for the calculation of exact values of pseudorotation parameters P, τm, i.e. the Fourier-series (FS) method [Rao, Westhof & Sundaralingam (1981). Acta Cryst. A37, 421-425] and the least-squares (LS) method [Jaskólski (1983). J. Chem. Educ. 60, 980-981] reveals that they yield identical values for τm and P. The variances σ2(τm) and σ2(P) calculated by these methods are, however, different since they have different interpretations.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 250
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 355-363 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: By its two-dimensional nature, the Δω, Δ2θ intensity distribution of a Bragg X-ray reflexion has greater angular resolution and greater information content than the corresponding one-dimensional Δω reflexion profile. It allows for the measurement of integrated intensity, exactly and equally truncated, over the full range of θ. Also, it is potentially correctable point by point for extinction and simultaneous diffraction. Consequently, it has inherent capabilities for the estimation of structure-factor values with improved accuracy. To realize this potential, it is necessary to identify and appreciate the various factors which, convoluted together, determine the 2D distribution. Among these factors, important ones are the crystal mosaic/fragment distribution, μ, the X-ray source emission distribution and the wavelength distribution. By first treating the situation for a hypothetical point source, the relation of the reflectivity (or 'level of interaction') with the μ distribution is highlighted. Extension to a real source indicates the probable need for deconvolution in practical cases to extract meaningful estimates of the μ distribution and hence the reflectivity distribution, the most significant measured quantity for accurate structure-factor evaluation. The 2D distribution is discussed in relation to single (H) scattering, multiple (H.{\bar H}) scattering (extinction) and simultaneous (H. K) scattering.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 251
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 374-379 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: On the basis of a common characteristic observed in previously derived formulas for the evaluation of triplet phase invariants from either isomorphous replacement data or anomalous dispersion data, it has been found possible to combine mathematical expressions, certain differences of magnitudes, arising in the analysis of the two techniques to form a myriad of new mixed formulas. The common characteristic is that the various types of differences of magnitudes that are involved in the formulas are all definable in terms of the heavy-atom structure. The formulas involve the mixing of terms arising from several isomorphous derivatives or from a combination of such terms with various types of terms arising in anomalous dispersion or the mixing of various terms arising in anomalous dispersion alone. The evaluation of the triplet phase invariants is facilitated by the use of a simple rule, called the General Rule, that is generally applicable to the case of one predominant type of anomalous scatterer. In the case of more than one predominant type of anomalous scatterer, a slightly more complicated calculation is required and is described. Test calculations show that a very large number of invariants may be evaluated by these means with reliabilities that are potentially high, but depend, of course, on the reliability of the experimental data. A benefit from having the large variety of formulas is that triplet phase invariants can be evaluated at many points throughout the range -π to π and their reliability is enhanced because much information is obtained from only the largest differences of magnitudes.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 252
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 394-398 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Using a double crystal diffractometer with an additional crystal between the two crystals used as X-ray-optical polarizer and analyzer the phase relation between mutually perpendicularly polarized wave fields is examined in the Bragg case. The additional crystal is a (110)-surface oriented silicon crystal adjusted for the symmetric 220 Cu Kα1 Bragg case. In the case of coherent excitation of both σ- and π-polarized wave fields in the silicon crystal it is experimentally shown that a unique phase relation exists. In a further experiment it is demonstrated that in the case of incoherent excitation the rocking curve is the sum of the σ- and π-polarized intensities without any phase relation. Owing to the different half width of these two curves, step-shaped flanks of the rocking curve are found at excitation with unpolarized radiation.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 253
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 445-450 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Multiple Laue rocking curves of perfect crystals show a narrow central peak with a width of some 10-3s arc and an additional oscillatory structure. The finite structure of these curves is analyzed for two- and three-crystal Laue arrangements. These profiles can be used for precise determinations of structure factors and for an extension of small-angle scattering experiments to the extreme small-angle regime where large objects and long-range particle correlations become visible. An extremely high angular resolution can be achieved without significant reduction of the intensity, owing to a decoupling of the angular resolution from angular width of the beam. The analytically calculated rocking curves are compared to numerical results and to experimental results and show good agreement with both.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 254
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 459-465 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Diffraction experiments with resonant γ-radiation were performed on a single crystal of silicon at room temperature. The high energy resolution of the Mössbauer effect was used to separate elastically and inelastically scattered radiation. A special experimental setup is described, which in addition allows the determination of the total thermal diffuse scattered intensity. Inelastically scattered radiation was observed in the whole investigated angular range. In the vicinity of Bragg reflections the ratio of the integrated intensities of inelastically to elastically scattered radiation was in very good agreement with the results of calculations using different computer programs based on first-order thermal diffuse scattering theory for a wide range of chosen scan lengths. The measured ratios of the elastically scattered radiation of different Bragg reflections were used to determine the temperature factor B.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 255
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 482-484 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The anomalous dispersion factor, f', of sulfur for Cu Kα radiation has been determined to be 0.60 (3) using measurements of Bijvoet differences of 175 selected reflections for a 6-(4-nitrobenzyl)thioinosine crystal.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 256
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 187-187 
    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 ...
  • 257
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 189-190 
    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 ...
  • 258
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 487-488 
    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 ...
  • 259
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 489-495 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A direct-methods procedure has been proposed for separating the phase doublet resulting from the use of either isomorphous replacement or anomalous scattering techniques. The phase doublet is expressed as φH = φ′H ± |ΔφH|. Formulae combining the structure-factor relationships with the phase-doublet information are given. Problems concerning the practical applications are also discussed. A test calculation with the error-free data for the protein insulin showed a satisfactory result.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 260
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 498-502 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The application of hydrostatic pressure to crystals in which some atoms occupy sites with polar point-group symmetry causes the position coordinates of these atoms to change. This phenomenon is here related to inner compressibility tensors. These arise naturally in the theory of inner elasticity, where they are linear combinations of the macroscopic linear compressibilities weighted by components of the internal strain tensors, and they indicate the ease with which the separation between pairs of sublattices may change under pressure. The form of the inner compressibility tensors is presented for eleven simple crystal structures involving up to four atoms in the basis. Finally, the inner compressibilities and con- straining equations for components of the internal strain are obtained from the pressure dependence of the structure of the elements As, Sb, Bi, Se, Te and I.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 261
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 723-723 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A printers error is corrected in Table 2 on page 407 of Whittaker [Acta Cryst. (1984), A40, 404-407]. The correct lines are: Family XVII; wx/yzw[0111]*w[0110]/z[0\bar 110]: wx[0110].
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 262
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 726-727 
    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 ...
  • 263
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 728-728 
    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 ...
  • 264
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 287-297 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A refinement of earlier models used to compute intensity distributions for the diffuse to phase is described. The model includes both faulted to regions and untransformed b.c.c. regions. The diffuse intensity generated by this model is compared with experiment. A result of this calculation is that, unlike its predecessors, it causes the observed diffuse maxima under the sharp fundamental Bragg reflections. The model is shown to be compatible with measurements of the integrated intensities of the fundamental reflections. A correction to our single-variant intensity calculation to account for interference effects among the variants is displayed. Our result is compared with those of other structural models for the diffuse to phase, and the implications of its details are discussed.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 265
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 322-325 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Mass attenuation coefficients for pyrolytic graphite have been determined by an X-ray energy-dispersive method with a relative experimental error of about 0.5%. Results are given for the Fe, Co, Cu and Mo Kα1 and Kβ1 lines.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 266
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 624-631 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: From a given standard setting (O, A, B) (conventional unit-cell origin and vectors) of a two-dimensional space group G(p4), it is possible, for each isomorphic subgroup g(p4), to select exactly one standard setting (o, a, b) subject to the following conditions. (1) Vector conditions: a = p1A + p2B, b = -p2A + p1B, P1 〉 0, P2 ≥ 0 (P1, P2 ∈ \bb Z). (2) Origin conditions: (a) if (P1 + P2) is odd, then the coordinates X, Y of o, with respect to (O, A, B), obey the next conditions: X, Y integers, 0 ≤ X 〈 GCD(P1, P2), 0 ≤ Y 〈 (P21 + P22)/ GCD(P1, P2), GCD = greatest common divisor; (b) if (P1 + P2)/GCD(P1,P2) is even, then 2X and 2Y are both even or odd, 0 ≤ X 〈 GCD(P1, P2), 0 ≤ Y 〈 (P21 + P22)/2GCD(P1, P2); (c) if P1, P2 are even and (P1 + P2)/GCD(P1, P2) is odd then 2X and 2Y are both even or odd, 0 ≤ X 〈 GCD (P1, P2)/2 and 0 ≤ Y 〈 (P21 + P22) /GCD(P1, P2). In any case there are exactly (P21 + P22) subgroups relevant to the same vector conditions. Tables of isomorphic subgroups p(4) are given for indices up to 25.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 267
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 642-645 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Orientation relationships between two crystal lattices are frequently specified in terms of parallel directions and planes in each lattice. The corresponding matrix, relating the vector bases of the lattices, can be obtained by a general method involving the metric matrices of the two lattices and the crystallographic indices of parallel planes and directions. Equivalent matrices can be defined by changing the lattice bases: different selections of the invariants of such matrices are indicated. Finally, criteria for choosing the 'best' matrix relating the two lattices are discussed in the context of phase transformations and of interfacial structure.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 268
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 411-415 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The relationships associating the structure amplitudes, measured in a diffraction experiment, with the diamagnetic susceptibility and the static electron polarizability of ions for crystals with the NaCl-type structure are obtained. The calculations, carried out for a number of alkali halides and alkaline-earth oxides, have shown a good coincidence with the results of magnetic and optical measurements. The accuracy of the obtained results is analyzed; it is shown that when using accurate diffraction data the diamagnetic susceptibility and the electron polarizability may be determined with an accuracy of about 1%.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 269
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 425-480 
    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 ...
  • 270
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 727-728 
    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 ...
  • 271
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 576-584 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The small-angle approximation usually encountered in dynamical theories of fast electrons essentially leads to a transformation of the propagation-direction variable z into a time-like parameter [Berry (1971). J. Phys. C, 4, 697-722]. The three-dimensional stationary Schrödinger equation is then approximated by a two-dimensional 'time'-dependent equation which may be solved by using the standard time-perturbation techniques encountered in quantum mechanics. The basic idea of the present approach consists in studying the evolution operator U(z,z0) instead of the wave function. Depending on the choice of bases, the matrix elements of U(z,z0) represent either the transition probabilities of diffraction or the kernel function of the propagation issued from Feynman-path integral theory [Berry & Mount (1972). Rep. Prog. Phys. 35, 315-397; Van Dyck (1975). Phys. Status Solidi, 72, 321-336; Jap & Glaeser (1978). Acta Cryst. A34, 94-102]. Special attention is devoted to the so-called 'Bloch waves' and 'physical-optics' formulations which both correspond to the same perturbation expansion but with two different unperturbed 'Hamiltonians'.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 272
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 58-66 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The nature of the four-dimensional crystallographic symmetry operations is clarified by representation of their effects in hyperstereograms presented in the form of stereo-pairs. Appropriate graphical symbols have been devised to indicate the orientations of the corresponding symmetry elements. Typographical symbols have been devised for the operations themselves, and for their symmetry elements, which are adaptable for use in a system of symbolic nomenclature of the four-dimensional classes following the general principles of the Hermann-Mauguin notation.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 273
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 88-88 
    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 ...
  • 274
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 99-102 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Anomalous scattering lengths of natural Sm for thermal neutrons with wavelengths between 0.827 and 1.300 Å have been determined by single-crystal diffraction from a Sm complex of known structure. 140 selected reflections were measured at a temperature of 37 K at each wavelength and b0 + b' and b" refined in each case. The values obtained are in good agreement with values obtained from a Breit-Wigner calculation using tabulated absorption resonance parameters for 149Sm. A value of b0 = 4.3 ± 0.2 fm is deduced from the diffraction experiments.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 275
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 40 (1984), S. 143-151 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Many-beam lattice images obtained at 200 kV from V2O3 crystals are discussed in comparison with those calculated in the Bloch-wave approach. The technique of optical diffractogram and equal-thickness fringes is utilized, if possible, to determine the defocus value and the crystal thickness which are the essential parameters for objective interpretation at atomic resolution. Whereas images observed in a thin region (∼ 50 Å) of crystal have been reproduced fairly well by simulation, there are others from thicker regions which are not always explained for lack of knowledge of the parameters. As for the effect of the partial coherence, the validity of the envelope-function approximation is examined with the aid of the first principle involving image-intensity summation, and under the experimental conditions used it proved to be satisfactory for qualitatively reproducing the observed image even for relatively thick (∼ 450 Å) regions.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 276
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 153-154 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A general expression for the diffracted intensities from an aggregate of cylindrically curved crystallites with rotational shifts of layers by different amounts has been worked out using a model and treatments similar to those of previous work [Ray, De & Bhattacherjee (1978). Acta Cryst. A34, 637-638]. Numerical computations for several cases of layer shift showed that the heights of the diffraction peaks decrease accompanying slight changes in peak positions as the unit of angular shift decreases.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 277
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 157-157 
    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 ...
  • 278
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 382-389 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: If N denotes the number of symmetry rotations of a crystal lattice, the number, n, of different rotations connecting two orientations of this lattice is a multiple of N and a factor of 2N2. Among these n equivalent rotations those with minimum angle are considered. Usually one, but in exceptional cases two or three, of these has its axis in the standard stereographic triangle and is called a disorientation. How equivalent disorientations are connected by symmetry rotations and how the number, n, of equivalent rotations can be found for any disorientation are shown. Additional conditions for selecting a unique reduced rotation among the disorientations are proposed.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 279
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 7-15 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A neutron diffraction study of cubic CsPbX3 (X = Cl or Br) has been carried out over the temperature ranges 325-623 K for CsPbCl3 and 408-673 K for CsPbBr3. The temperature factors for the perovskite structure were derived following the method of Matsubara [Prog. Theor. Phys. (1975), 53, 1210-1211] which includes the use of cumulant coefficients to characterize anharmonic components for an Einstein model. The potential parameters were then obtained using a numerical integration method to analyse the temperature dependence of the temperature factors. It was found that the anharmonic components in the potential were very large for the Cs and X atoms which undergo displacements on passing through the phase transitions at lower temperatures (321 K for CsPbCl3 and 403 K for CsPbBr3). On the other hand, a harmonic potential is quite adequate to describe the thermal vibration of the Pb atoms, which are not displaced at the phase transitions. Thus, the existence of the anharmonicity in the cubic phase seems to be anticipating the atomic displacement through the successive phase transitions for these substances. In addition to this anharmonicity, the temperature factors of the X atoms parallel to the (100) plane show an anomalous behaviour near the cubic to tetragonal phase-transition temperature, which should be connected with the softening of phonon mode at this phase transition.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 280
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 493-493 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is pointed out that the definition of crystal system as given in Neubüser, Wondratschek & Billow [Acta Cryst. (1971), A27, 517-520] is not dimension-independent. Nevertheless it leads to no ambiguity for dimensions 1, 2, 3, and 4, which are the only ones in which it has been used in subsequent papers. An emendation will be given in Neubüser, Plesken & Wondratschek [match (Informal Commun. Math. Chem.) (1980), to be published].
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 281
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 497-499 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: With the use of van Hove's pair correlation function it is shown that, in the Born-Oppenheimer approximation, X-ray Bragg scattering is elastic and thermal diffuse scattering is inelastic.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 282
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 500-500 
    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 ...
  • 283
    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 ...
  • 284
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 530-535 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Following the theoretical approach of Bansigir & Iyengar [Acta Cryst. (1961), 14, 670-674], an expression for P11 - P12 is developed for a mixed crystal of KC1-KBr with equimolar concentration. It was assumed that among the six nearest neighbours of the K+ ion, three are Cl- and the other three Br-, and that each K+ is accompanied by Cl- and Br- on either side in all three principal directions. The expression P11 - P12 is used to evaluate the polarizabilities, reversal wavelength, ratio and absolute values of strain-optical constants P11 and P12.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 285
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 559-572 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The structure of the proteolytic enzyme, actinidin, has been refined by fast Fourier least-squares methods [Agarwal (1978), Acta Cryst. A34, 791-809]. Atomic positions were refined independently by the least-squares program, with the whole protein structure being regularized at intervals. After an initial refinement phase with an overall temperature factor, B, only, individual isotropic B values for all atoms were also refined. Overall, the crystallographic R factor was reduced from 0.429 (for 14 800 reflections to 2.0 Å resolution) to 0.171 (for all 23 990 reflections between 10 and 1.7 Å resolution), with a final estimated accuracy in atomic positions of 〈0.1 Å. The final model comprises 1657 protein atoms, constrained close to standard geometry, and 163 solvent molecules, the latter identified using somewhat selective criteria. Most of the structure refined automatically with an average shift of 0.45 Å for main-chain atoms and 0.56 Å for side-chain atoms (maximum shift about 1.5 Å). Some larger shifts resulted from manual intervention. Groups of atoms with high B values, or which were not refining well, were removed at intervals for scrutiny in difference maps, and major corrections were made to the conformations of 16 side chains and two peptide units. One correction to the amino-acid sequence was made (Asp 86 → Glx 86) and disordered conformations were introduced for five side chains. The whole refinement was completed in three months.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 286
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 588-591 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In a fragile packing of spheres, the density of the packed spheres is minimized. There are exactly nine distinct indecomposable fragile lattice packings in four-dimensional space; they are described in terms of their associated quadratic forms.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 287
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 633-640 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In order to establish identification criteria for polytypes of Mg-vermiculite, all its 44 polytypes with maximum degree of order (MDO polytypes, identical with 'standard', 'simple' or 'regular' polytypes) were systematically derived and their respective diffraction patterns calculated. According to the diffractions ± 20l (± 13l), all polytypes of Mg-vermiculite can be categorized into four groups; diffractions 02l suffice, then, to give an unambiguous determination of any MDO polytype. The geometrical analysis leading to the derivation of MDO polytypes was based on the idealized model of the vermiculite structure which can be interpreted as an OD structure (four kinds of layers, category IV), which in turn makes it possible to apply consistently the apparatus of the OD theory. A practical example is also included.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 288
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 670-678 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The absolute conformation determination of the achiral olefin 4,4'-dimethylchalcone (DMC), C17H16O, crystallizing in a chiral space group (P212121), was accomplished from the anomalous scattering of oxygen (Cu Kα) despite the small O:C ratio (0.059). The symmetry-equivalent intensities of seven enantiomer-sensitive reflections of two crystal specimens were measured with graphite-monochromated Cu Kα radiation on a Picker diffractometer. In addition, an extensive data set of one of the specimens was collected on a CAD4 diffractometer with Ni-filtered Cu Kα radiation. Bijvoet-difference analysis established that the two specimens were enantiomers. The probability that the absolute conformation has been wrongly determined is 〈0.1% in all three measurements. The results of this study established, for the first time, the correlation between the absolute conformation, in the crystal, of an achiral optically inactive molecule and the absolute configuration and optical rotation of one of the two possible enantiomers of its dibromide adduct obtained by gas/solid bromination reaction. Statistical analysis of the CAD4 data shows that the use of Friedel pairs tends to minimize the effects of systematic errors and yields a higher statistical confidence in the results.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 289
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 686-696 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The critical-voltage effect has been combined with the convergent-beam electron diffraction technique using a high-voltage electron microscope. The method allows the critical voltage Vc to be detected to within approximately ± 1 kV, compared with ± 5 kV in previous methods. This accuracy is achievable throughout the 100 to 1000 kV accelerating-voltage range of the high-voltage microscope used. Vc has also been determined by varying the specimen temperature at constant voltage, which has the advantage that all electron-optical parameters are kept constant: thus the 'transfer function' of the microscope is constant. The critical voltage is easily identified experimentally by the appearance of a characteristic 'dark band' in the Bragg-satisfied second-order convergent-beam disc. Changes in the asymmetry of the Kikuchi line within the dark band enable the precise localization of Vc to ± 1 kV to be made. The improved precision of this new method considerably increases its application to the determination of scattering factors in pure materials and to ordering and electron-transfer effects in certain alloys. The method is illustrated by applying it to Cu and Cu-Al alloys.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 290
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 715-723 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The detailed conformations of benzene clusters containing 2, 3, 5, 7, 9, 11, 13 and 15 molecules were calculated. The nonbonded potential energy of the clusters was minimized by the Newton-Raphson method with exp-6-1 potential functions. All of the clusters exhibited a predominating edge-to-side or herringbone pattern of packing. The concept of intershell coordination, as contrasted to ligand coordination, was introduced and illustrated with the undecamer and larger clusters. The pentadecamer clearly showed the beginning of a second coordination shell. The tridecamer conformation was related to a 13-molecule fragment from crystalline orthorhombic benzene. This crystal fragment has a higher energy than the tridecamer. The fragment can convert to the tridecamer conformation by a process of plane slippage with cooperative molecular motion. Two examples, an isoheptamer and an isotridecamer conformation, are given of clusters with lower total cluster energy but with a higher energy for the reference molecule. In neither case do the conformations follow a smooth trend with increasing cluster size. The isotridecamer has approximate threefold symmetry and has a conformation quite different from the crystal fragment.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 291
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 734-736 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is shown that the azimuthal angle ψ of rotation around the diffraction vector and the four angles χ0, χ, φ' and 90 - ω, all belong to one right spherical triangle from which the new relations sin ψ = sin χ sin φ' and cos φ' = cos ω cos ψ are derived. These angles are in fact related by ten trigonometric equations which can also be derived by matrix methods. The setting angles for a full ψ rotation of 360° are easily determined when results of both methods are used together.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 292
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 737-738 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is shown that, for the general centrosymmetric crystal, both the signs and magnitudes of all structure amplitudes may be obtained uniquely and explicitly from an analysis of the variation with angle of incidence of the three-beam elastic intensities. The solution derives from certain symmetries which are shown to be inherent in the three-beam dynamical wavefunction.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 293
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 779-784 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Bright-field lattice images of three syntactically coalesced polytypes of SiC were taken with a view to deriving structural information. A high-period structure 400H is found to consist of seven unit cells of 150R and one unit cell of 150RA. The 150R structure is built up of ten 15R unit cells; consecutive 15R subunits in obverse and reverse orientation give rise to sudden changes in contrast in the image. Complete structure determination of 150R and 150RA is thus possible. The structures were confirmed by comparing the calculated and observed X-ray intensities. An imaging code was established which helped in the structure determination of the 400H polytype.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 294
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 873-877 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: All the nine elastic constants of orthorhombic ammonium fluoroberyllate [(NH4)2.BeF4] have been determined at room temperature (305 K) from the measurement of the intensities of thermal diffuse scattering of X-rays using a single-crystal diffractometer. Monochromatic Mo Kα radiation obtained by reflection from a curved quartz crystal was used. The intensity of diffusely scattered X-rays has been corrected for divergence, polarization, skew correction, absorption, second-order thermal diffuse scattering and general scattering. Isodiffusion contours have been drawn around the 400 node. The values of elastic constants in units of 1010 Nm-2 are C11 = 3.82 (30), C22 = 3.56 (28), C33 = 2.45 (19), C44 = 0.96 (05), C55 = 1.01 (05), C66 = 0.79 (04), C12 = 1.78 (18), C13 = 1.52 (15), C23 = 1.41 (14). An estimate of the Debye temperature has been made by calculating the mean sound velocity in the crystal from these elastic-constant values.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 295
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 803-808 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The electron-density distribution in Ti2O3 at room temperature has been determined from single-crystal X-ray diffraction data. The deformation maps show maxima of 0.15 e Å-3 between the Ti atoms sharing a common face of O-atom octahedra, and maxima of 0.18 e Å-3 between the O atoms and their four nearest Ti neighbours. These observations support the general view concerning the bonding in Ti2O3 and correlate well with the results of theoretical band-structure calculations. In particular, they confirm the existence of a metal-metal bond which is directed parallel to the ternary axis and is responsible for the anomalously low c/a ratio of this compound.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 296
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 814-818 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Bond-length corrections for external and internal vibrations of the urea molecule were carried out at 293 and 123 K. The corrections for the external vibrations were performed by means of the rigid-body model after the vibration tensors of the internal vibrations had been subtracted from the observed vibration tensors. The corrections for the internal vibrations were calculated from the vibration and coupling tensors for urea which were recently determined by a spectroscopic analysis. If the external and internal vibrations in the crystal are not mixed, as is likely for the small urea molecule, the total correction can be calculated as the sum of the external and internal corrections. Since the internal vibrations contribute strongly to the vibrations of the H atoms, large total corrections for the N--H bonds are found; 0.030 and 0.027 Å for 293 K. The agreement of the corrected bond lengths for the C-N and N--H(1) bonds at 293 and 123 K is excellent (within 0.003 Å), for the N--H(2) bond (within 0.005 Å) and the C-O bond (within 0.010 Å) it is a little less satisfactory. The corrected N--H lengths are also in good agreement (within 0.003-0.005 Å) with those in the free ammonia molecule determined by gas electron diffraction and infrared spectroscopy. The correction with the rigid- body model alone, applied to the observed vibration tensors obtained from diffraction data, cannot be considered to be a satisfactory substitute for the correction obtained by the joint analysis. The riding model provides better corrections, but they are still too small for the N--H bonds. Most of the corrected bonds with terminal H atoms reported in the crystallographic literature were probably determined too short by about 0.01 Å or even more.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 297
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 834-834 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The scale mark on Fig. 2(a) of Frost & GaI [Acta Cryst. (1980). A36, 678-682] was deleted by the printer. The magnification factor for this figure is × 38 300.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 298
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 834-835 
    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 ...
  • 299
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 836-836 
    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 ...
  • 300
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 1033-1041 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Lattice images of high-temperature-phase vanadium sesquioxide (V2O3) were calculated within the Bloch-wave approach. At an accelerating voltage of 1000 kV the structure image can be produced while at 100 kV it cannot be obtained because of the small number of reflections available in the image formation, which demonstrates clearly an advantage of high voltages which are produced by improvement in the transfer condition of the objective lens. On the other hand, if an ideal phase-contrast lens is assumed in order to obtain the structure image at 100 kV, lattice-image calculations can be carried out with modified unit-cell size. The results show that the maximum allowable thickness to obtain the structure image varies more rapidly than in a linear manner with the required resolution. The maximum allowable thickness increases either with higher voltages (from about 20 Å at 100 kV to about 35 Å at 1000 kV) or with larger unit cells (e.g. a dilatation of 25% in unit-cell size increases the maximum thickness from about 20 to about 35 Å). However, the evolution of the image details as a function of crystal thickness is different for these two factors, due to the different dynamical interactions of electron waves.
    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...