[IUCr 2014 Congress]

Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 70, Part 3 (June 2014)


Special issue on Non-ambient Crystallography

Guest Editors: David G. Billing and Andrzej Katrusiak


[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Isothermal and isochoric crystallization can be used for growing high-quality single crystals of compounds which are liquids or unstable at normal conditions. The cover illustrates the differences in melting and boiling points of dibromobenzene isomers (top) and shows a single crystal of highly hygroscopic pyridine N-oxide (bottom), with a chip of ruby on its side used for pressure calibration, all inside the chamber of a diamond-anvil cell. For details see Patyk et al. [(2014), Acta Cryst. B70, 487-491] and Dziubek & Katrusiak [(2014), Acta Cryst. B70, 492-497].

editorial


thumbnail of article figure

[HTML version][PDF version]  [Open access]

Acta Cryst. (2014). B70, 399-400  [ doi:10.1107/S2052520614012323 ]

Non-ambient crystallography - is extreme becoming common?

D. G. Billing and A. Katrusiak

Synopsis: Non-ambient conditions are used with increasing regularity in structural studies of crystals and functional materials - this editorial summarizes very briefly the history of environment devices and describes selected recent achievements in this field.

Online 31 May 2014


scientific commentaries


thumbnail of article figure

[HTML version][PDF version]  [Buy article online]

Acta Cryst. (2014). B70, 401-402  [ doi:10.1107/S2052520614011640 ]

A simple approach to understand the high-pressure calcium conundrum

P. Dera

Synopsis: Framework and applications of a new approach, developed by Degtyareva to analyze the stability of non-close-packed structures of elemental metals in the context of Hume-Rothery rules and Fermi sphere-Brillouin zone interactions, are discussed.

Online 31 May 2014


thumbnail of article figure

[HTML version][PDF version]  [Buy article online]

Acta Cryst. (2014). B70, 403  [ doi:10.1107/S2052520614011652 ]

Crystallographic studies of gas sorption in metal-organic frameworks

L. J. Barbour

Synopsis: In situ structural analyses of gas-loaded crystals represent a rapidly growing field of study both in the home laboratory and at large central facilities, offering unique insights into the location of binding sites, the nature of the host-guest interactions and the effects of gas loading on the host frameworks.

Online 31 May 2014


feature articles


thumbnail of article figure

[HTML version][PDF version]  [Open access]

Acta Cryst. (2014). B70, 404-422  [ doi:10.1107/S2052520614009834 ]

Crystallographic studies of gas sorption in metal-organic frameworks

E. J. Carrington, I. J. Vitórica-Yrezábal and L. Brammer

Synopsis: Adsorption and separation of gases is one of the primary applications of the class of materials known as metal-organic frameworks (MOFs). The role of crystallography in characterizing adsorbed gas molecules and changes in framework structure upon gas sorption is reviewed.

Online 24 May 2014


non-ambient crystallography


thumbnail of article figure

[HTML version][PDF version]  [Buy article online]

Acta Cryst. (2014). B70, 423-428  [ doi:10.1107/S2052520614002704 ]

Structural simplicity and complexity of compressed calcium: electronic origin

V. F. Degtyareva

Synopsis: Transition of Ca under pressure from close-packed structures face-centred cubic (f.c.c.) and base-centred cubic (b.c.c.) to the open-packed simple cubic structure is explained by a core electron overlap with the valence band. Ca-VII and In5Bi3 exhibit similar crystal structures due to common features of their electronic structure.

Online 24 May 2014


thumbnail of article figure

[HTML version][PDF version]  [Buy article online]

Acta Cryst. (2014). B70, 429-435  [ doi:10.1107/S2052520614005277 ]

Structures of the elements - crystallography and art

W. B. Holzapfel

Synopsis: Phase diagrams of the elements and equations of state for a wide range of pressures and temperatures are presented with innovative artwork for better visualization.

Online 24 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 436-443  [ doi:10.1107/S2052520614003023 ]

Temperature- and pressure-dependent structural study of {Fe(pmd)2[Ag(CN)2]2}n spin-crossover compound by neutron Laue diffraction

J. A. Rodríguez-Velamazán, L. Cañadillas-Delgado, M. Castro, G. J. McIntyre and J. A. Real

Synopsis: The spin-crossover behaviour under applied pressure of {Fe(pmd)2[Ag(CN)2]2}n (pmd = pyrimidine) has been investigated from the structural point of view by means of neutron Laue diffraction, and the results correlated with those of magnetic measurements to describe the pressure-temperature phase diagram of this compound.

Online 24 May 2014


thumbnail of article figure

[HTML version][PDF version]  [Buy article online]

Acta Cryst. (2014). B70, 444-451  [ doi:10.1107/S2052520614008014 ]

High-pressure-induced structural changes, amorphization and molecule penetration in MFI microporous materials: a review

G. Vezzalini, R. Arletti and S. Quartieri

Synopsis: The paper reviews the results of recent studies on the high-pressure behavior of microporous materials with MFI framework type, based on in situ experiments performed with both penetrating and non-penetrating pressure-transmitting media. Different high-pressure-induced phenomena and deformation mechanisms (e.g. pressure-induced over-hydration, pressure-induced amorphization) and the influence of framework and extra-framework composition, and of the presence of silanol defects on the response to high pressure of MDI-type zeolites are discussed.

Online 24 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Powder data files][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 452-458  [ doi:10.1107/S2052520614007379 ]

High-pressure phase transitions in the rare-earth orthoferrite LaFeO3

M. Etter, M. Müller, M. Hanfland and R. E. Dinnebier

Synopsis: Rietveld refinements of high-pressure synchrotron powder X-ray diffraction measurements of lanthanum ferrite (LaFeO3) reveal two phase transitions (second and first order) on the room-temperature isotherm up to a pressure of 48 GPa. Equations of state were used to determine the bulk modulus of B0 = 172 GPa and the corresponding pressure derivative of B'0 = 4.3.

Online 24 May 2014


thumbnail of article figure

[HTML version][PDF version]  [Buy article online]

Acta Cryst. (2014). B70, 459-468  [ doi:10.1107/S2052520614010063 ]

High-pressure study of binary thorium compounds from first principles theory and comparisons with experiment

V. Kanchana, G. Vaitheeswaran, A. Svane, S. Heathman, L. Gerward and J. Staun Olsen

Synopsis: The high-pressure structural behaviour of ThX compounds has been studied by ab-initio calculations using the linear muffin-tin orbital method with the generalized gradient approximation. The results are compared with experiments.

Online 24 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 469-486  [ doi:10.1107/S2052520614008786 ]

High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes

D. R. Allan, D. Bailey, N. Bird, A. J. Blake, N. R. Champness, D. Huang, C. P. Keane, J. McMaster, T. J. Prior, J. P. Tidey and M. Schröder

Synopsis: The behaviour under compression of a series of six isomorphous coordination complexes [MX2(1,4,7-trithiacyclononane)] (M = Pd, Pt; X = Cl, Br, I) is reported. The different structural properties of these complexes are described and analysed, including by the use of density functional theory (DFT) and bond-order calculations.

Online 31 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 487-491  [ doi:10.1107/S2052520614011226 ]

Isothermal and isochoric crystallization of highly hygroscopic pyridine N-oxide of aqueous solution

E. Patyk, J. Marciniak, H. Tomkowiak, A. Katrusiak and K. Merz

Synopsis: An oil-like aqueous solution of highly hygroscopic pyridine N-oxide (PNO) has been compressed in a diamond-anvil cell and single crystals of PNO have been grown under isothermal and isochoric conditions. The PNO anhydrate ambient-pressure structure is stabilized by CH...O contacts up to 2 GPa at least.

Online 31 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 492-497  [ doi:10.1107/S2052520614011445 ]

Structure-melting relations in isomeric dibromobenzenes

K. F. Dziubek and A. Katrusiak

Synopsis: The crystal structures of three isomeric dibromobenzenes have been inspected and the relations between the short intermolecular Br...Br contacts, and characteristic bulk properties discussed. The ortho and meta isomers have been crystallized under low-temperature and high-pressure conditions.

Online 31 May 2014


thumbnail of article figure

[HTML version][PDF version][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 498-509  [ doi:10.1107/S2052520614011238 ]

In-situ X-ray diffraction activation study on an Fe/TiO2 pre-catalyst

M. K. Rayner, D. G. Billing and N. J. Coville

Synopsis: It is well known that pre-treatment procedures affect catalyst performance. In situ X-ray diffraction was used in this study to monitor the changes in phase composition and crystallite size during the pre-treatment of Fe/TiO2 catalysts, yielding insight into crystalline and non-crystalline phase changes and metal-support interactions.

Online 31 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Powder data file][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 510-516  [ doi:10.1107/S2052520614011317 ]

In-situ high-pressure powder X-ray diffraction study of [alpha]-zirconium phosphate

J. E. Readman, A. Lennie and J. A. Hriljac

Synopsis: Layered [alpha]-Zr(HPO4)2·H2O has been studied under hydrostatic and non-hydrostatic pressures up to 10 GPa using synchrotron X-ray powder diffraction techniques. There is no evidence for pressure-induced hydration with the main structural changes due to flexibility in the angles about the O atoms linking the zirconium and phosphorus polyhedra.

Online 31 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 517-532  [ doi:10.1107/S205252061401035X ]

Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups

E. A. Kapustin, V. S. Minkov and E. V. Boldyreva

Synopsis: Phase transitions with fragmentation of the single crystals into fine powder were observed for partially methylated N-methyl and N,N-dimethylglycine, whereas the structural changes in N,N,N-trimethylglycine were continuous with some peculiar features in the 1.4-2.0 GPa pressure range, and accompanied by splitting of the crystals into several large fragments. Structural rearrangements in N-methylglycine and N,N,N-trimethylglycine were strongly dependent on the rate of pressure variation: the higher the rate of increasing pressure, the lower the pressure at which the phase transition occurred.

Online 31 May 2014


thumbnail of article figure

[HTML version][PDF version]  [Buy article online]

Acta Cryst. (2014). B70, 533-538  [ doi:10.1107/S2052520614010816 ]

A combined study of the equation of state of monazite-type lanthanum orthovanadate using in situ high-pressure diffraction and ab initio calculations

O. Ermakova, J. López-Solano, R. Minikayev, S. Carlson, A. Kaminska, M. Glowacki, M. Berkowski, A. Mujica, A. Muñoz and W. Paszkowicz

Synopsis: Second-order Birch-Murnaghan equation of state parameters for monazite-type lanthanum orthovanadate were determined experimentally and theoretically.

Online 31 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 539-554  [ doi:10.1107/S205252061401049X ]

The [alpha] [left right arrow] [beta] phase transitions of Zn2P2O7 revisited: existence of an additional intermediate phase with an incommensurately modulated structure

B. Stöger, M. Weil and M. Dusek

Synopsis: The phase transitions of Zn2P2O7 were analyzed by differential scanning calorimetry and high-temperature single-crystal and powder X-ray diffraction.

B-IncStrDB reference: 9142Ec1aK6

Online 31 May 2014


research papers


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 555-567  [ doi:10.1107/S2052520614005125 ]

Understanding the structure details when drying hydrate crystals of pharmaceuticals - interpretations from diffuse scattering and inter-modulation satellites of a partially dehydrated crystal

E. J. Chan, Q. Gao and M. Dabros

Synopsis: A structural model has been developed to interpret the non-Bragg diffraction features that occur during the dehydration of an active pharmaceutical ingredient (API) hydrate crystal.

Online 24 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 568-579  [ doi:10.1107/S205252061303388X ]

Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study

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

Synopsis: The charge-density distribution of pyrazinamide reveals the nature of its chemical bonding. The electrostatic potential surface of the molecule predicts the locations of strong interactions.

Online 24 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors]  [Buy article online]

Acta Cryst. (2014). B70, 580-585  [ doi:10.1107/S2052520614003801 ]

New ordered phase in the quasi-binary UAl3-USi3 system

G. Rafailov, I. Dahan and L. Meshi

Synopsis: Current research was performed with the purpose of solving the structure of a new ordered phase revealed in the quasi-binary UAl3-USi3 system. The final atomic model derived from a combination of electron and powder X-ray diffraction data could be explained by theoretical crystallography through a Bärnighausen tree, using the UAl3 structure as an aristotype.

Online 24 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 586-594  [ doi:10.1107/S2052520614002285 ]

[beta]-Cyclodextrin dimethylformamide 12.5 hydrate: a deeper insight into [beta]-cyclodextrin crystal packing

R. Granero-García and F. P. A. Fabbiani

Synopsis: The structure of [beta]-cyclodextrin dimethylformamide 12.5 hydrate has been determined. The main factors responsible for the packing differences and similarities in related complexes have been investigated by a thorough structural analysis.

Online 31 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 595-601  [ doi:10.1107/S2052520614003497 ]

Anisotropic thermal expansion in a metal-organic framework

S. R. Madsen, N. Lock, J. Overgaard and B. B. Iversen

Synopsis: The response of a negatively charged metal-organic framework to temperature has been studied in detail with multi-temperature single-crystal X-ray diffraction.

Online 31 May 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 602-607  [ doi:10.1107/S2052520614004247 ]

Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization

J. A. Rood, A. L. Huttenstine, Z. A. Schmidt, M. R. White and A. G. Oliver

Synopsis: A series of linear alkaline earth coordination polymers incorporating diphenylphosphinate ligands are reported. The compounds have been characterized by single-crystal X-ray diffraction and 1H NMR and FT-IR spectroscopy.

Online 31 May 2014


short communications


thumbnail of article figure

[HTML version][PDF version]  [Buy article online]

Acta Cryst. (2014). B70, 608-611  [ doi:10.1107/S2052520614004181 ]

Universal `bond valence versus bond length' correlation curve for manganese-oxygen bonds

V. Sidey

Synopsis: The oxidation-state independent `bond valence (s) versus bond length (r)' correlation curve for manganese-oxygen bonds has been closely approximated using the two-parameter s = f(r) function s = [(r0 - l)/(r - l)]2, where r0 = 1.763 (2) Å and l = 1.148 (9) Å.

Online 24 May 2014


thumbnail of article figure

[HTML version][PDF version][Supplementary Material]  [Buy article online]

Acta Cryst. (2014). B70, 612-615  [ doi:10.1107/S2052520614003710 ]

Electronically driven structural transitions in A10(PO4)6F2 apatites (A = Ca, Sr, Pb, Cd and Hg)

P. V. Balachandran, K. Rajan and J. M. Rondinelli

Synopsis: Density functional lattice dynamical calculations uncover the key role played by A-site elements with (n - 1)d10ns0 valence configurations (n = 5 and 6) in controlling the hexagonal-to-triclinic transformation in fluorapatites. The uniqueness of this site occupancy and chemistry was previously detected by data-driven methods, and the present study provides an electronic structure-based explanation of the prior informatics findings.

Online 31 May 2014


Copyright © International Union of Crystallography
IUCr Webmaster