forthcoming articles in Acta Crystallographica Section B

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science.

See also Forthcoming articles in all IUCr journals.

Accepted 8 July 2014

Sixth blind test of organic crystal-structure prediction methods

C. R. Groom and A. M. Reilly

Accepted 25 June 2014

Synthesis and structural characterization of donor stabilized disubstituted diphenyldithiophosphates of nickel(II)

S. Kumar, R. Khajuria, A. K. Jassal, G. Hundal, M. S. Hundal and S. K. Pandey

Accepted 24 June 2014

Aperiodic crystals and superspace concepts

T. Janssen and A. Janner

Synopsis: Aperiodic crystals may conveniently be described in a higher dimensional `superspace'. An overview of the method and applications to various families is given.

Accepted 19 June 2014

The use of Mo K[alpha] radiation in the assignment of the absolute configuration of light-atom molecules; the importance of high resolution data

E. C. Escudero-Adán, J. Benet-Buchholz and P. Ballester

Synopsis: The use of Mo K[alpha] radiation for the absolute structure determination of crystals made up of enantiopure light-atom molecules was explored. The combination of the methodologies described by Parsons and Hooft and the use of high-resolution reflections was found to be effective to achieve accurate values of the absolute structure parameters.

Accepted 12 June 2014

Structural aspects of intermolecular interactions in solid state of 1,4-dibenzylpiperazines bearing nitrile or amidine groups

M. Rezler, T. Zolek, I. Wolska and D. Maciejewska

Synopsis: X-ray diffraction analyses for new pentamidine analogs are presented: 1,4-bis(4-cyanobenzyl)piperazine (1) crystallizes in the triclinic space group (P-1) and 1,4-bis(4-amidinobenzyl)piperazine tetrahydrochloride tetrahydrate (2) in the monoclinic space group (P21/n) revealing a complex system of hydrogen bonds for (2).

Accepted 11 June 2014

Solid-state transformation of nanocrystalline phyllomanganate into tectomanganate. Influence of initial layer and interlayer structure.

S. Grangeon, B. Lanson and M. Lanson

Synopsis: Synthetic vernadite was equilibrated at pH values ranging from 3 to 10 and its crystal structure elucidated using X-ray diffraction on fresh samples and on samples aged for up to eight years. The main structural transformation with time is related to the migration of Mn3+ from the octahedral layer to the interlayer. For low pH samples, which contain initially the higher number of interlayer Mn3+, this transformation leads to a tunnel-like cryptomelane structure (2 × 2 tunnel size).

Accepted 4 June 2014

Structure of calcinaksite KNa[Ca(H2O)][Si4Ol0], the first hydrous member of the litidionite group of silicates with [Si8O20]8- tubes

S. M. Aksenov, R. K. Rastsvetaeva, N. V. Chukanov and U. Kolitsch

Accepted 21 May 2014

Supramolecular structures and physicochemical properties of norfloxacin salts

Y. Xu, L. Jiang and X. Mei

Synopsis: Seven new molecular salts of norfloxacin were synthesized and structurally elucidated by single-crystal structure analysis. Physical and chemical properties were evaluated by a variety of analytical techniques.

Accepted 20 May 2014

Incommensurate modulations of relaxor ferroelectric Ca0.24Ba0.76Nb2O6 (CBN24) and Ca0.31Ba0.69Nb2O6 (CBN31)

H. A. Graetsch, C. S. Pandey, J. Schreuer, M. Burianek and M. Mühlberg

Synopsis: CBN crystals are polymorphic with an orthorhombic one-dimensionally and a tetragonal two-dimensionally modulated superstructure.

Accepted 18 May 2014

Mean bond-length variation in crystal structures: a bond-valence approach

F. Bosi

Synopsis: The deficiencies present in the bond-valence theory in explaining mean bond-length variations observed in crystal structures can be overcome by taking into account the contribution of bond topology and bond strain to a constant bond-length value.

Accepted 10 May 2014

Structure of decagonal Al-Ni-Rh

D. Logvinovich, A. Simonov and W. Steurer

Synopsis: The crystal structure of the decagonal phase in the system Al-Ni-Rh (d-Al-Ni-Rh) was analyzed in the five-dimensional embedding approach based on single-crystal synchrotron X-ray diffraction data. The structure can be described as a quasiperiodic packing of partially overlapping decagonal and pentagonal columnar clusters with ~ 21 Å diameter and ~ 4 Å period along the tenfold axis.

Accepted 7 May 2014

Charge-density distribution in sodium bis(4-nitrophenyl)phosphate

P. Starynowicz and T. Lis

Synopsis: The charge-density distribution in sodium bis(4-nitrophenyl)phosphate has been studied experimentally and by density-functional theory calculations.

Accepted 7 April 2014

N-H...O and C-H...F hydrogen bonds in the incommensurately modulated crystal structure of adamantan-1-ammonium 4-fluorobenzoate

A. Schönleber, S. van Smaalen, H.-C. Weiss and A. J. Kesel

Synopsis: The incommensurately modulated crystal structure and the intermolecular interactions of the organic salt C10H18N+·C7H4FO2- are studied by analysing single-crystal X-ray diffraction data within the (3+1)-dimensional superspace approach and superspace group P21/n([alpha]0[gamma])00.

Accepted 5 April 2014

Similarities and peculiarities between the crystal structures of the hydrates of sodium sulfate and selenate

S. Kamburov, H. Schmidt, W. Voigt and C. Balarew

Synopsis: Salt hydrates of different water content and different crystal structures (Na2SO4·7H2O, tetragonal, space group P41212 and Na2SeO4·7.5H2O, monoclinic, space group C2/c) can act mutually as a crystal nucleus, so that either of these salts can initiate crystallization of the other from their supersaturated solutions (a kind of heteroepitaxy). This phenomenon is attributed to similarities between particular elements of their structures.

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