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 12 September 2014

Diamond structure cannot be stable in nm size particles

S. S. Batsanov


Accepted 3 September 2014

Two-dimensionally stacked heterometallic layers hosting a discrete chair dodecameric ring of water clusters: synthesis and structural study

P. Tsobnang Kenfack, E. Wenger, C. Biache, J. Ngolui Lambi, S. Ponou, S. Dahaoui and C. Lecomte

Synopsis: This work reports on the structural study of a two-dimensionally stacked heterometallic compound built by hydrogen bonds which hosts a well resolved chair from a discrete dodecameric ring of water clusters.


Accepted 25 August 2014

Metal distribution and disorder in the crystal structure of [NH2Et2][Cr7MF8(tBuCO2)16] wheel molecules for M = Mn, Fe, Co, Ni, Cu, Zn and Cd.

F. K. Larsen, J. Overgaard, M. Christensen, G. J. McIntyre, G. Timco and R. E. P. Winpenny

Synopsis: The hetero-metal distribution over the cyclic {Cr7M} cage molecule is partly ordered over the molecular wheel in the crystal structure of [NH2Et2][Cr7MF8(tBuCO2)16][C4H8O2]0.5 for the divalent transition metals M = Mn, Fe, Co, Ni, Cu, Zn and Cd.


Accepted 14 August 2014

Structure of a new chloroauric acid

M. Kubus, M. Ströbele and H.-J. Meyer

Synopsis: New chloroauric acid with water of crystallization and ethanol is prepared and discussed.


Accepted 6 August 2014

Cu3Sn - understanding the systematic absences

C. J. Müller and S. Lidin

Synopsis: The structure of Cu3Sn is best understood as a compositional modulation of a simple hexagonal close-packing. It is one member of a large family of such structures.


Accepted 2 August 2014

Bond valence at mixed occupied sites. I. Regular polyhedra

F. Bosi


Accepted 28 July 2014

XPAD X-ray hybrid pixel detector for charge density quality diffracted intensities on laboratory equipment

E. Wenger, S. Dahaoui, P. Alle, P. Parois, C. Palin, C. Lecomte and D. Schaniel

Synopsis: It is shown that high-resolution X-ray diffraction data collection with a laboratory diffractometer equipped with a hybrid pixel detector gives excellent quality structure-factor amplitudes for charge density analysis.


Accepted 28 July 2014

Role of the Li+ node in the Li-BH4 substructure of double-cation tetrahydroborates

P. Schouwink, L. Smrcok and R. Cerný

Synopsis: The phase diagram of combined alkaline light-metal and heavy-metal borohydrides is explored and revealed to be surprisingly rich. The Li cation is revealed to be a versatile node, allowing for three- and fourfold connectivity in the same structure. Topologies of the Li-BH4 substructure range from isolated chains to three-dimensional frameworks as a function of Li content.


Accepted 8 July 2014

Adsorption structure of dimethyl ether on silicalite-1 zeolite determined using single-crystal X-ray diffraction

S. Fujiyama, S. Seino, N. Kamiya, K. Nishi and Y. Yokomori

Synopsis: The most stable sorption site of dimethyl ether on silicalite-1 is the sinusoidal channel. The configuration of guest molecules (linear or bent) plays an important role in determining where the stable sorption site is situated.


Accepted 26 June 2014

The trimorphic structure of N,N'-bis(5-methyl­salicylidene)-4-methyl-1,3-phenylenediamine

M. T. Kaczmarek and M. Kubicki

Synopsis: Three crystal forms of the new Schiff base ligand, N,N'-bis(5-methylsalicylidene)-4-methyl-1,3-phenylenediamine, have been found in the course of the synthesis of its complexes with rare earth metals. These forms have different numbers of symmetry-independent molecules (Z' = 1, 3 and 4); only weak intermolecular interactions are involved in the crystal structure as the strong hydrogen bond donors are engaged in relatively strong intramolecular O-H...N bonds.


Accepted 18 June 2014

Experimental and theoretical investigation on the compression mechanism of FeF3 up to 62.0 GPa

F. Zhu, X. Lai, X. Wu, Y. Li and S. Qin

Synopsis: VF3-type FeF3 is predicted to become unstable above 51 GPa, as the result of enhanced structural distortion caused by development of octahedral elongation along the a axis.


Accepted 12 June 2014

Succinate esters: odd-even effects in melting points

S. Joseph and R. Sathishkumar


Accepted 12 June 2014

Structural aspects of intermolecular interactions in the 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\bar 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 8 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 initially contain a higher number of interlayer Mn3+, this transformation leads to a tunnel-like cryptomelane structure (2 × 2 tunnel size).


Accepted 5 June 2014

Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach

J. Zagorac, D. Zagorac, A. Zarubica, J. C. Schön, K. Djuris and B. Matovic

Synopsis: A theoretical study of CaMnO3 perovskite structures was performed combining various methods ranging from data mining to the ab initio local optimizations.




































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