(IUCr) Contents for Acta Crystallographica Section A Vol. 59 Part 3 (May 2003)

Acta Cryst. (2003). A59, 201-209 [ doi:10.1107/S0108767303002812 ]

Solution of the crystallographic phase problem by iterated projections

V. Elser

Synopsis: A new method of ab initio phase determination is demonstrated which does not rely on reciprocal-space formulations of atomicity.

Online 25 April 2003

Acta Cryst. (2003). A59, 210-220 [ doi:10.1107/S0108767303004161 ]

Enantiomorphism of crystallographic groups in higher dimensions with results in dimensions up to 6

B. Souvignier

Synopsis: Classification levels for crystallographic groups are reconsidered and for each level enantiomorphism is discussed. Explicit results are given for dimensions up to 6.

Online 25 April 2003

Acta Cryst. (2003). A59, 221-227 [ doi:10.1107/S0108767303004689 ]

X-ray scattering amplitude of an atom in a permanent external electric field

V. G. Tsirelson, S. V. Gorfman and U. Pietsch

Synopsis: The X-ray scattering by a many-electron atom in a permanent external electric field is developed. It was found that field-induced atomic shell deformations can be neglected during the structure analysis of a crystal in an electric field.

Online 25 April 2003

Acta Cryst. (2003). A59, 228-234 [ doi:10.1107/S0108767303005488 ]

Multiparametric scaling of diffraction intensities

Z. Otwinowski, D. Borek, W. Majewski and W. Minor

Synopsis: A novel method of scaling diffraction intensities is presented.

Online 25 April 2003

Acta Cryst. (2003). A59, 235-244 [ doi:10.1107/S0108767303005208 ]

X-ray Takagi-Taupin dynamical theory generalized to n-beam diffraction cases

K. Okitsu

Synopsis: A new X-ray dynamical diffraction theory that can deal with n-beam cases comprehensively (n [element of] {3, 4, 6, 8, 12}) has been derived based on the Takagi-Taupin dynamical theory.

Online 25 April 2003

Acta Cryst. (2003). A59, 245-249 [ doi:10.1107/S0108767303004665 ]

Ab initio protein phasing at 1.4 Å resolution

M. C. Burla, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo and G. Polidori

Synopsis: A new phasing approach able to solve ab initio protein structures via diffraction data at 1.4 Å resolution is described and tested.

Online 25 April 2003

Acta Cryst. (2003). A59, 250-254 [ doi:10.1107/S010876730300521X ]

The phase problem in neutron crystallography

H. A. Hauptman and D. A. Langs

Synopsis: The phase problem of neutron crystallography is formulated as a problem in constrained global minimization, the solution of which, by means of a modified Shake-and-Bake algorithm (Neutron Shake-and-Bake), exploits the property of the neutron density function that it takes negative as well as positive values. The applications show that the positivity of the density function is not only not required for the solution of the phase problem but that positivity is actually a hindrance.

Online 25 April 2003

Acta Cryst. (2003). A59, 255-261 [ doi:10.1107/S0108767303005233 ]

Solving non-periodic structures using direct methods: phasing diffuse scattering

J. C. H. Spence, J. S. Wu, C. Giacovazzo, B. Carrozzini, G. L. Cascarano and H. A. Padmore

Synopsis: The reconstruction of the charge density of an isolated non-periodic object from X-ray scattering is simulated using direct methods. The ability to phase diffuse scattering is relevant to the imaging of inorganic nanoparticles.

Online 25 April 2003

Acta Cryst. (2003). A59, 262-265 [ doi:10.1107/S0108767303005506 ]

The estimate of the protein phases for the SAD case: a simplified formula

C. Giacovazzo, M. Ladisa and D. Siliqi

Synopsis: A simple probabilistic formula is derived to estimate protein phases in the single-wavelength diffraction (SAD) case.

Online 25 April 2003

Acta Cryst. (2003). A59, 266-272 [ doi:10.1107/S0108767303006251 ]

Relations between the zinc-blende and the NaCl structure type

H. Sowa

Synopsis: A new transition mechanism is proposed for the transformation from the zinc-blende to the NaCl type. It is described by means of a deformation of a heterogeneous sphere packing in space group P3₂.

Online 25 April 2003

Acta Cryst. (2003). A59, 273-280 [ doi:10.1107/S0108767303007153 ]

Local squaring functions for non-spherical templates

J. Roach and C. Carter

Synopsis: Local squaring functions for individual atoms are effective phase refinement and automatic model building tools. The generalization to multiatom fragments is developed.

Online 25 April 2003

short communications

Acta Cryst. (2003). A59, 281-282 [ doi:10.1107/S0108767303003659 ]

Variations in abundance of known crystalline compounds as a function of lattice constants

B. Constant and P. J. Shlichta

Synopsis: Preliminary plots of the abundance of inorganic compounds as a function of their crystallographic parameters disclosed sharp peaks which in some cases corresponded to specific sphere packing or structure types.

Online 25 April 2003

Acta Cryst. (2003). A59, 283-285 [ doi:10.1107/S0108767303004793 ]

C₇₂ to C₁₀₀ fullerenes: combinatorial types and symmetries

Y. L. Voytekhovsky and D. G. Stepenshchikov

Synopsis: The symmetry point-group statistics for all combinatorially different C₇₂ to C₁₀₀ fullerenes with free 5-gonal facets only are suggested for the first time. The shapes with automorphism group orders not less than 3 are drawn in Schlegel diagrams.

Online 25 April 2003

addenda and errata

Acta Cryst. (2003). A59, 286 [ doi:10.1107/S0108767303007037 ]

Structure, odd lines and topological entropy of disorder of amorphous silicon. Correction

F. Wooten

Synopsis: Erratum to Acta Cryst. (2002), A58, 346-351.

Online 25 April 2003

Acta Crystallographica Section A

Foundations of Crystallography

Volume 59, Part 3 (May 2003)

research papers

Solution of the crystallographic phase problem by iterated projections

V. Elser

Enantiomorphism of crystallographic groups in higher dimensions with results in dimensions up to 6

B. Souvignier

X-ray scattering amplitude of an atom in a permanent external electric field

V. G. Tsirelson, S. V. Gorfman and U. Pietsch

Multiparametric scaling of diffraction intensities

Z. Otwinowski, D. Borek, W. Majewski and W. Minor

X-ray Takagi-Taupin dynamical theory generalized to n-beam diffraction cases

K. Okitsu

Ab initio protein phasing at 1.4 Å resolution

M. C. Burla, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo and G. Polidori

The phase problem in neutron crystallography

H. A. Hauptman and D. A. Langs

Solving non-periodic structures using direct methods: phasing diffuse scattering

J. C. H. Spence, J. S. Wu, C. Giacovazzo, B. Carrozzini, G. L. Cascarano and H. A. Padmore

The estimate of the protein phases for the SAD case: a simplified formula

C. Giacovazzo, M. Ladisa and D. Siliqi

Relations between the zinc-blende and the NaCl structure type

H. Sowa

Local squaring functions for non-spherical templates

J. Roach and C. Carter

short communications

Variations in abundance of known crystalline compounds as a function of lattice constants

B. Constant and P. J. Shlichta

C₇₂ to C₁₀₀ fullerenes: combinatorial types and symmetries

Y. L. Voytekhovsky and D. G. Stepenshchikov

addenda and errata

Structure, odd lines and topological entropy of disorder of amorphous silicon. Correction

F. Wooten


	Cover illustration: Polyhedral representation of voids in the sodium-free sublattice of the crystal structure of NaAlSiO₄ zeolite. See Blatov & Shevchenko [Acta Cryst. (2003). A59, 34-44].

Acta Crystallographica Section A

Foundations of Crystallography

Volume 59, Part 3 (May 2003)

Solution of the crystallographic phase problem by iterated projections

Enantiomorphism of crystallographic groups in higher dimensions with results in dimensions up to 6

X-ray scattering amplitude of an atom in a permanent external electric field

V. G. Tsirelson, S. V. Gorfman and U. Pietsch

Multiparametric scaling of diffraction intensities

Z. Otwinowski, D. Borek, W. Majewski and W. Minor

X-ray Takagi-Taupin dynamical theory generalized to n-beam diffraction cases

Ab initio protein phasing at 1.4 Å resolution

M. C. Burla, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo and G. Polidori

The phase problem in neutron crystallography

H. A. Hauptman and D. A. Langs

Solving non-periodic structures using direct methods: phasing diffuse scattering

J. C. H. Spence, J. S. Wu, C. Giacovazzo, B. Carrozzini, G. L. Cascarano and H. A. Padmore

The estimate of the protein phases for the SAD case: a simplified formula

C. Giacovazzo, M. Ladisa and D. Siliqi

Relations between the zinc-blende and the NaCl structure type

Local squaring functions for non-spherical templates

J. Roach and C. Carter

Variations in abundance of known crystalline compounds as a function of lattice constants

B. Constant and P. J. Shlichta

C72 to C100 fullerenes: combinatorial types and symmetries

Y. L. Voytekhovsky and D. G. Stepenshchikov

Structure, odd lines and topological entropy of disorder of amorphous silicon. Correction

C₇₂ to C₁₀₀ fullerenes: combinatorial types and symmetries