[IUCr 2014 Congress]

Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 70, Part 2 (April 2014)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: A trajectory plot showing the gradient vector field of electron density through the pyridine ring of the isoniazid molecule. Gradient trajectories originate at the atomic centres and terminate at the bond critical points. The thick solid lines represent the boundaries of the atomic basins. See Fig. 7 in Rajalakshmi et al. [(2014), Acta Cryst. B70, 331-341].

research papers


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Acta Cryst. (2014). B70, 197-211  [ doi:10.1107/S2052520613031375 ]

Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopent­anedione, a compound displaying a resonance-assisted hydrogen bond

A. Nassour, M. Kubicki, J. Wright, T. Borowiak, G. Dutkiewicz, C. Lecomte and C. Jelsch

Synopsis: The electron density of 2-methyl-1,3-cyclopentanedione was refined versus synchrotron ultra-high-resolution data using a multipolar model and a virtual and real spherical atoms model. The electrostatic properties were analyzed.

Online 4 March 2014


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Acta Cryst. (2014). B70, 212-217  [ doi:10.1107/S2052520613030709 ]

LiZn4 - x (x = 0.825) as a (3 + 1)-dimensional modulated derivative of hexagonal close packing

V. Pavlyuk, I. Chumak, L. Akselrud, S. Lidin and H. Ehrenberg

Synopsis: The derivative from the hexagonal close packing LiZn4 - x (x = 0.825) binary compound crystallizes in the orthorhombic superspace group Cmcm([alpha]00)0s0.

B-IncStrDB reference: 8692EytSde

Online 4 March 2014


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Acta Cryst. (2014). B70, 218-226  [ doi:10.1107/S2052520613029892 ]

MmHn(XO4)(m+n)/2 crystals: structure, phase transitions, hydrogen bonds, conductivity. I. K9H7(SO4)8·H2O crystals - a new representative of the family of solid acid conductors

I. Makarova, V. Grebenev, E. Dmitricheva, V. Dolbinina and D. Chernyshov

Synopsis: Diffraction studies of K9H7(SO4)8·H2O crystals were performed using synchrotron radiation in the temperature range 293-450 K in order to reveal the structural conditionality for anomalies in physical properties.

Online 4 March 2014


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Acta Cryst. (2014). B70, 227-235  [ doi:10.1107/S2052520613030357 ]

Calcium carbonate microparticle growth controlled by a conjugate drug-copolymer and crystallization time

F. Doroftei, M. D. Damaceanu, B. C. Simionescu and M. Mihai

Synopsis: The influence of reaction time on the CaCO3 microparticle growth in the presence of a conjugate drug-copolymer has been studied. The sorption capacity of composite materials is influenced by the ratio between polymorphs, and increased with the increase of calcite content and ageing time.

Online 4 March 2014


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Acta Cryst. (2014). B70, 236-242  [ doi:10.1107/S2052520613029351 ]

X-ray crystal structures of Al-doped (Y,Ca)Ba2Cu3O7-y whiskers

F. Bertolotti, L. Calore, G. Gervasio, A. Agostino, M. Truccato and L. Operti

Synopsis: The gradual transition from orthorhombic to tetragonal space group of Al+3-doped (Y,Ca)Ba2Cu3O7-y (YBCO) whiskers has been studied, focusing on the relationships between structural aspects and the physical properties of these materials.

Online 4 March 2014


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Acta Cryst. (2014). B70, 243-258  [ doi:10.1107/S2052520613031247 ]

Superspace description of wagnerite-group minerals (Mg,Fe,Mn)2(PO4)(F,OH)

B. Lazic, T. Armbruster, C. Chopin, E. S. Grew, A. Baronnet and L. Palatinus

Synopsis: A unified superspace model, based on average triplite structure, for the description of different modulation periodicities of wagnerite and related phases

B-IncStrDB reference: 8712E0W5yP

Online 4 March 2014


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Acta Cryst. (2014). B70, 259-267  [ doi:10.1107/S205252061303268X ]

Assessing the performance of density functional theory in optimizing molecular crystal structure parameters

J. Binns, M. R. Healy, S. Parsons and C. A. Morrison

Synopsis: A computational study to assess the performance of dispersion-corrected plane-wave density functional theory to simulate reliable structural information for molecular crystal structures dominated by hydrogen bonding and dispersion interactions is reported.

Online 17 March 2014


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Acta Cryst. (2014). B70, 268-274  [ doi:10.1107/S2052520613034252 ]

Monoclinic superstructure in orthorhombic Ce10W22O81 from transmission electron microscopy

L. Patout, D. Jacob, M. Arab, C. Pereira de Souza and C. Leroux

Synopsis: A monoclinic superstructure occurring in a Ce10W22O81 compound was identified by transmission electron microscopy. The partial oxidation of Ce3+ along with interstitial oxygen ions could explain this superstructure.

Online 17 March 2014


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Acta Cryst. (2014). B70, 275-282  [ doi:10.1107/S2052520613034410 ]

Structure refinement of the [delta]1p phase in the Fe-Zn system by single-crystal X-ray diffraction combined with scanning transmission electron microscopy

N. L. Okamoto, K. Tanaka, A. Yasuhara and H. Inui

Synopsis: The structure of the title compound has been refined by single-crystal synchrotron X-ray diffraction combined with spherical-aberration-corrected scanning transmission electron microscopy. The structure consists of iron-centred normal and disordered Zn12 icosahedra, zinc-centred Zn12 icosahedra, zinc-centred Zn16 icosioctahedra, and dangling Zn atoms that do not constitute any polyhedra.

Online 17 March 2014


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Acta Cryst. (2014). B70, 283-295  [ doi:10.1107/S2052520614000407 ]

Average structures of the disordered [beta]-phase of Pigment Red 170: a single-crystal X-ray diffraction study

R. Warshamanage, A. Linden, M. U. Schmidt and H.-B. Bürgi

Synopsis: Single-crystal X-ray diffraction of the [beta]-phase of Pigment Red 170 reveals lines of strong diffuse scattering indicating severe layer stacking disorder. An attempt to deduce an average structure resulted in two plausible solutions, thus challenging the concept of an average structure for this material.

Online 17 March 2014


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Acta Cryst. (2014). B70, 296-305  [ doi:10.1107/S2052520613031636 ]

Explanation of the stacking disorder in the [beta]-phase of Pigment Red 170

J. L. Teteruk, J. Glinnemann, T. E. Gorelik, A. Linden and M. U. Schmidt

Synopsis: Possible stacking sequences of this organic layer structure were derived by order-disorder theory. Lattice-energy minimizations revealed local structures and stacking probabilities, and explained the disorder and the diffuse scattering observed by X-ray single-crystal, powder and electron diffraction.

Online 17 March 2014


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Acta Cryst. (2014). B70, 306-314  [ doi:10.1107/S2052520613032575 ]

High-temperature structural study of decagonal Al-Cu-Rh

P. Kuczera, J. Wolny and W. Steurer

Synopsis: This article discusses the structural variation of decagonal Al-Cu-Rh as a function of temperature.

Online 17 March 2014


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Acta Cryst. (2014). B70, 315-330  [ doi:10.1107/S2052520614001115 ]

The quasiperiodic average structure of highly disordered decagonal Zn-Mg-Dy and its temperature dependence

T. Ors, H. Takakura, E. Abe and W. Steurer

Synopsis: The results of the first quantitative structure analysis of the Frank-Kasper decagonal Zn-Mg-Dy phase based on single-crystal X-ray diffraction data taken at different temperatures are reported.

Online 17 March 2014


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Acta Cryst. (2014). B70, 331-341  [ doi:10.1107/S2052520613033209 ]

Topological analysis of electron density and the electrostatic properties of isoniazid: an experimental and theoretical study

G. Rajalakshmi, V. R. Hathwar and P. Kumaradhas

Synopsis: The charge-density analysis of isoniazid reveals the electron-density distribution and its electrostatic properties. The topological study on hydrogen bonding shows the strength of intermolecular interactions.

Online 17 March 2014


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Acta Cryst. (2014). B70, 342-346  [ doi:10.1107/S2052520614001140 ]

Structure determination of three polymorphs of xylazine from laboratory powder diffraction data

A. Zvirgzdins, A. Mishnev and A. Actins

Synopsis: This article is focused on the structure determination of three anhydrous xylazine hydrochloride forms by powder X-ray diffraction without X-ray monochromatization. The physical properties of the determined structures were analysed.

Online 28 March 2014


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Acta Cryst. (2014). B70, 347-359  [ doi:10.1107/S2052520613033994 ]

Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions

S. Habermehl, P. Mörschel, P. Eisenbrandt, S. M. Hammer and M. U. Schmidt

Synopsis: A method was developed and implemented for fitting a crystal structure to a powder pattern, even if the lattice parameters deviate strongly. The method is even successful for powder diagrams of very low quality. Applications include an automatic fit starting from predicted structures or isostructural compounds.

Online 28 March 2014


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Acta Cryst. (2014). B70, 360-371  [ doi:10.1107/S2052520613034574 ]

Structure determination of KLaS2, KPrS2, KEuS2, KGdS2, KLuS2, KYS2, RbYS2, NaLaS2 and crystal-chemical analysis of the group 1 and thallium(I) rare-earth sulfide series

J. Fábry, L. Havlák, M. Dusek, P. Vanek, J. Drahokoupil and K. Jurek

Synopsis: Crystal structures of KLaS2, KPrS2, KEuS2, KGdS2, KLuS2, KYS2 and RbYS2, which belong to the [alpha]-NaFeO2 structural family (R \bar 3 m), have been determined as well as NaLaS2, which is derived from the disordered NaCl structural type (Fm\bar 3 m). The article is accompanied by a crystal-chemical analysis of group 1 and thallium(I) rare-earth sulfides as well as by a table that critically considers the published data of this class of compounds.

Online 28 March 2014


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Acta Cryst. (2014). B70, 372-378  [ doi:10.1107/S2052520614000766 ]

Strong positive and negative deviations from Vegard's rule: X-ray powder investigations of the three quasi-binary phase systems BiSX1 - xYx (X, Y = Cl, Br, I)

P. Schultz and E. Keller

Synopsis: Some of the t(x) functions (t = a, b, c) in the systems BiSX1 - xYx (X, Y = Cl, Br, I) exhibit strong deviations from linearity.

Online 28 March 2014


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Acta Cryst. (2014). B70, 379-389  [ doi:10.1107/S2052520614001152 ]

Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine

K. M. Tawfiq, G. J. Miller, M. J. Al-Jeboori, P. S. Fennell, S. J. Coles, G. J. Tizzard, C. Wilson and H. Potgieter

Synopsis: The series of structures reported in this work illustrate the inherent unpredictability in the crystalline products of even closely related molecules. The main similarities in packing arrangements in the structures can be attributed to the formation of common intermolecular interactions.

Online 28 March 2014


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Acta Cryst. (2014). B70, 390-394  [ doi:10.1107/S2052520614003138 ]

X-ray resonant single-crystal diffraction technique, a powerful tool to investigate the kesterite structure of the photovoltaic Cu2ZnSnS4 compound

A. Lafond, L. Choubrac, C. Guillot-Deudon, P. Fertey, M. Evain and S. Jobic

Synopsis: Cu/Zn disorder in Cu2ZnSnS4 has been investigated by the X-ray resonant single-crystal diffraction technique.

Online 28 March 2014


short communications


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Acta Cryst. (2014). B70, 395-397  [ doi:10.1107/S2052520613031028 ]

Complete crystal structure of decafluorocyclohex-1-ene at 4.2 K from original neutron diffraction data

L. A. Solovyov, A. S. Fedorov and A. A. Kuzubov

Synopsis: The recently proposed crystal structure model of decafluorocyclohex-1-ene at 4.2 K is completed by an additional alternative molecular orientation. The structure is refined by the derivative difference method in the rigid-body approximation leading to perfect agreement between observed and calculated neutron powder patterns.

Online 4 March 2014


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