Structural Science

 

Acta Cryst. (2007). B63, 1-3  [ doi:10.1107/S0108768106048257 ]

Erwin Parthé (1928-2006)

S. C. Abrahams and W. Jeitschko

Synopsis: Obituary for Erwin Parthé.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 4-16  [ doi:10.1107/S0108768106051652 ]

Temperature-dependent crystal structure refinement and ⁵⁷Fe Mössbauer spectroscopy of Cu₂Fe₂Ge₄O₁₃

G. J. Redhammer, M. Merz, G. Tippelt, K. Sparta, G. Roth, W. Treutmann, W. Lottermoser and G. Amthauer

Synopsis: Temperature-dependent structural changes of the quasi-one-dimensional compound Cu₂Fe₂Ge₄O₁₃ were evaluated from powder and single-crystal X-ray data between 10 and 900 K. ⁵⁷Fe Mössbauer spectroscopy between 20 and 298 K provides supplementary data relating to the magnetic properties of the title compound.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 17-25  [ doi:10.1107/S0108768106039462 ]

Structures of incommensurate and commensurate composite crystals Na_xCuO₂ (x = 1.58, 1.6, 1.62)

S. van Smaalen, R. Dinnebier, M. Sofin and M. Jansen

Synopsis: The crystal structures of the composite-type compounds Na_xCuO₂ are compared for incommensurate, x = 1.58 and 1.62, and commensurate, x = 1.6, compositions.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 26-36  [ doi:10.1107/S0108768106041929 ]

Structural filiations in the new complex titanates SrLiMTi₄O₁₁ (M = Cr, Fe)

I. Imaz, S. Péchev, I. Koseva, F. Bourée, P. Gravereau, P. Peshev and J.-P. Chaminade

Synopsis: Two new non-isostructural titanates with the composition SrLiMTi₄O₁₁ (M = Cr, Fe) were discovered and their structures were determined using single-crystal X-ray and neutron powder diffraction. Both structures were described in terms of close-packed Sr-O compact planes and relationships between them were established.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 37-48  [ doi:10.1107/S0108768106045538 ]

Ab initio constrained crystal-chemical Rietveld refinement of Ca₁₀(V_xP_1 - xO₄)₆F₂ apatites

P. H. J. Mercier, Z. Dong, T. Baikie, Y. Le Page, T. J. White, P. S. Whitfield and L. D. Mitchel

Synopsis: The constraining of crystal-chemical Rietveld refinements of vanadate phosphate fluorapatites for two oxygen-metal-oxygen angles extracted by ab initio modeling produces experimental results in agreement with quantum ones and residuals similar to unconstrained refinements. Expansion of the BO₄ tetrahedra and rotation of Ca-Ca-Ca triangular units is observed upon replacement of phosphorus by vanadium.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 49-55  [ doi:10.1107/S0108768106041681 ]

Multipole refinement and electron density analysis in natural borosilicate datolite using X-ray diffraction data

Y. V. Ivanov and E. L. Belokoneva

Synopsis: The topological analysis of the electron density in datolite, Ca[BOH(SiO₄)], was carried out using accurate X-ray diffraction data.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 56-62  [ doi:10.1107/S0108768106040109 ]

Structure of an aluminophosphate EMM-8: a multi-technique approach

G. Cao, M. Afeworki, G. J. Kennedy, K. G. Strohmaier and D. L. Dorset

Synopsis: The crystal structure of EMM-8, the calcined form of SSZ-51, was determined by the combined use of synchrotron powder diffraction, electron diffraction and solid-state NMR.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 63-68  [ doi:10.1107/S0108768106046465 ]

Structure of the novel ternary hydrides Li₄Tt₂D (Tt = Si and Ge)

H. Wu, M. R. Hartman, T. J. Udovic, J. J. Rush, W. Zhou, R. C. Bowman Jr and J. J. Vajo

Synopsis: The crystal structures of novel Li₄Tt₂D (Tt = Si and Ge) ternary hydrides were solved using neutron powder diffraction data. All hydrogen atoms were found to occupy Li₆-octahedral interstices.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 69-74  [ doi:10.1107/S0108768106045381 ]

Sensitive detection of mirror symmetry by CBED applied to LaAlO₃ and GdAlO₃

D. M. Jones

Synopsis: High sensitivity to the presence of mirror symmetry has been found in HOLZ reflections from convergent-beam electron diffraction patterns tilted away from the major zone axes. This sensitivity has been used to re-examine the space groups of LaAlO₃ and GdAlO₃ perovskites and has relevance for the more precise observation of screw and glide operators.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 75-80  [ doi:10.1107/S0108768106044843 ]

Structure determination of di--hydroxo-bis[(2-(2-pyridyl)phenyl-²N,C¹)palladium(II)] by X-ray powder diffractometry

J. Pérez, J. L. Serrano, J. M. Galiana, F. L. Cumbrera, A. L. Ortiz, G. Sánchez and J. García

Synopsis: X-ray powder diffractometry has been used in conjunction with IR spectroscopy, thermogravimetry and mass spectrometry to establish the solid-state structure of the [{Pd(-OH)(phpy)}₂] [phpy = 2-(2-pyridyl)phenyl] complex. It adopts a planar conformation forming trimers created by groups of parallel molecules.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 81-92  [ doi:10.1107/S0108768106041668 ]

Extended structures of polyiodide salts of transition metal macrocyclic complexes

A. J. Blake, W.-S. Li, V. Lippolis, S. Parsons and M. Schröder

Synopsis: Complex cations of transition metals with thioether macrocycles act as templates for the assembly of a wide range of polyiodide anions and their polyanionic networks.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 93-100  [ doi:10.1107/S0108768106044831 ]

Low-temperature enantiotropic k2 phase transition in the ionic 222-cryptand complex with LiClO₄

I. A. Guzei, L. C. Spencer, J. W. Su and R. R. Burnette

Synopsis: The 222-cryptand/LiClO₄ complex undergoes an orthorhombic unit-cell phase transition at 253 (2) K from the space group P2₁2₁2₁ below the transition to P2₁2₁2 (2c' = c) above it. A detailed study of the dynamic positional disorder of the Li⁺ and ClO ions in the system in the temperature range 100-295 K is presented.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 101-110  [ doi:10.1107/S0108768106041358 ]

Three isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, including three polymorphs of 1-(2-chloronicotinoyl)-2-(2-nitrophenyl)hydrazine: hydrogen-bonded supramolecular structures in two and three dimensions

S. M. S. V. Wardell, M. V. N. de Souza, J. L. Wardell, J. N. Low and C. Glidewell

Synopsis: In isomeric 1-(2-chloronicotinoyl)-2-(nitrophenyl)hydrazines, the molecules may be linked into supramolecular structures in two or three dimensions by various combinations of N-HO, N-HN, C-HN and C-HO hydrogen bonds, sometimes augmented by stacking interactions.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 111-117  [ doi:10.1107/S010876810603477X ]

In-situ high-pressure study of the ordered phase of ethyl propionate

R. Gajda and A. Katrusiak

Synopsis: Pressure freezing of ethyl propionate yields the ordered structure, with no group-subgroup symmetry relation with the disordered low-temperature phase.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 118-123  [ doi:10.1107/S0108768106045344 ]

Pitfalls of data mining: triclinic polymorph of 2,2-aziridinedicarboxamide revisited

M. Podsiadlo, K. Dziubek and A. Katrusiak

Synopsis: Polymorph of 2,2-aziridinedicarboxamide, originally described in the space group P1, with an exceptionally high Z = 16, has been redetermined in the space group (Z' = 8). Comparisons of the structural models and their diffraction patterns have been applied as validation tests.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 124-131  [ doi:10.1107/S0108768106046684 ]

Halogenhalogen interactions in pressure-frozen ortho- and meta-dichlorobenzene isomers

M. Bujak, K. Dziubek and A. Katrusiak

Synopsis: The high-pressure crystal structures of 1,2- and 1,3-dichlorobenzene isomers have been determined at room temperature and at 0.18 (5) and 0.17 (5) GPa, respectively. The non-planar association of molecules in these crystals can be rationalized by the electrostatic potential distribution on the molecular surfaces and electrostatic intermolecular interactions.

Online 15 January 2007

    

Acta Cryst. (2007). B63, 132-141  [ doi:10.1107/S0108768106045046 ]

Analysis of structures with saturated hydrogen bonding

J. H. Loehlin and E. L. N. Okasako

Synopsis: A method is presented to classify all structures with saturated hydrogen bonding. Examples are included from the CSD, as are five examples from this study.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 142-150  [ doi:10.1107/S0108768106046003 ]

Determination of covalent bond orders and atomic valence indices using topological features of the experimental electron density

V. G. Tsirelson, E. V. Bartashevich, A. I. Stash and V. A. Potemkin

Synopsis: Determination of covalent bond orders and atomic valence indices from the experimental electron density and its derivatives at the bond critical points in a series of organic compounds has been described.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 151-156  [ doi:10.1107/S0108768106047306 ]

Structural study of four complexes of the M-N₂S₂ type derived from diethylphenylazothioformamide and the metals palladium, platinum, copper and nickel

K. T. Nielsen, P. Harris, K. Bechgaard and F. C. Krebs

Synopsis: The crystal structures at low temperature of four electron-transfer complexes of the M-N₂S₂ type are reported. The nickel and copper complexes show an unusual tetrahedral coordination, whereas the palladium and platinum complexes show the more conventional square-planar coordination.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 157-160  [ doi:10.1107/S0108768106053870 ]

Cu₃MgCl₂(OH)₆ and the bond-valence parameters of the OH-Cl bond

T. Malcherek and J. Schlüter

Synopsis: The crystal structure of Cu₃MgCl₂(OH)₆ consists of sheets of edge-sharing Cu(OH)₄Cl₂ and Mg(OH)₆ octahedra, weakly linked by Cl-H bonds. Based on the structural data of similar compounds, the bond-valence parameters of hydroxychlorides have been redetermined.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 161  [ doi:10.1107/S0108768106055753 ]

Structures of mono-unsaturated triacylglycerols. II. The ₂ polymorph. Corrigendum

J. B. van Mechelen, R. Peschar and H. Schenk

Synopsis: A corrigendum to the paper by van Mechelen et al. (2006), Acta Cryst. B62, 1131-1138.

Online 15 January 2007

 

Acta Cryst. (2007). B63, 162-167  [ doi:10.1107/S0108768106044806 ]

Notes for authors 2007

Online 15 January 2007