Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 69, Part 4 (August 2013)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Reduction of volumes of the voids in the crystal structures of DL-alanine and L-alanine on application of 6 GPa of pressure. Yellow voids are shown within the ball-and-stick structure models. The molecules as well as the topologies and symmetries of their packings are preserved over the whole pressure range of 0-6 GPa. See Fig. 4 in Tumanov & Boldyreva [(2012), Acta Cryst. B68, 412-423].

editorial


 

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Acta Cryst. (2013). B69, 311-312  [ doi:10.1107/S205251921301909X ]

Expanding the scope and influence of Acta Crystallographica Section B

A. J. Blake and M. de Boissieu

Synopsis: Editorial

Online 18 July 2013


lead articles


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Acta Cryst. (2013). B69, 313-328  [ doi:10.1107/S2052519213018861 ]

Why don't we find more polymorphs?

S. L. Price

Synopsis: Crystal structure prediction methods usually generate more thermodynamically feasible structures than known polymorphs. Some reasons for this are discussed in the light of studies where computed crystal energy landscapes have been contrasted with experimental searches for solid forms.

Online 18 July 2013


research papers


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Acta Cryst. (2013). B69, 329-335  [ doi:10.1107/S2052519213014231 ]

Modulated structure of Lu4AlCu2B9O23 from low-temperature single-crystal X-ray data

N. Bolotina, P. Plachinda and E. Belokoneva

Synopsis: The origins and features of incommensurate structural modulation are discovered in a single crystal of Lu4AlCu2B9O23 on cooling down to 110 K.

B-IncStrDB reference: 8012ELVkXA

Online 22 June 2013


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Acta Cryst. (2013). B69, 336-343  [ doi:10.1107/S2052519213013092 ]

Proton ordering in (NH4)3H(SO4)2 at low-temperature phase transitions

Y. J. Sohn, K. M. Sparta, S. Prinz, M. Meven, G. Roth and G. Heger

Synopsis: The proton ordering plays an important role in the structural phase transitions of (NH4)3H(SO4)2 at low temperature. Crystal structure analysis using neutron diffraction reveals a sequential ordering of the ammonium groups and of the proton in the (SO4)H(SO4) dimer with decreasing temperature, related to the different phase transitions.

Online 22 June 2013


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Acta Cryst. (2013). B69, 344-355  [ doi:10.1107/S2052519213017442 ]

Electron density distribution in tetralithium hypodiphosphate hexahydrate, Li4P2O6·6H2O

V. Kinzhybalo, A. Mermer, T. Lis and P. Starynowicz

Synopsis: Charge density distribution in tetralithium hypodiphosphate hexahydrate Li4P2O6·6H2O has been studied experimentally and by theoretical calculations; the reasons for the rigidity of the electron density distribution in the hypodiphosphate anion are discussed.

Online 18 July 2013


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Acta Cryst. (2013). B69, 356-361  [ doi:10.1107/S2052519213013183 ]

An alternative approach to rationalizing the structures of the cyclotrisilicates: Rb10[Si6O17], Cs8[Si6O16] and Na3Y[Si6O15] by viewing them in light of the extended Zintl-Klemm concept

Á. Vegas

Synopsis: The extended Zintl-Klemm concept accounts for the structures of the three dimeric cyclotrisilicate anions [Si6O17]10-, [Si6O16]8- and [Si6O15]6- as Zintl polyanions of composition [[Psi]-S4P2]10-, [[Psi]-S2P4]8- and [[Psi]-P6]6-, respectively.

Online 22 June 2013


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Acta Cryst. (2013). B69, 362-370  [ doi:10.1107/S2052519213016989 ]

Structure and properties of domperidone and its succinate salt

G. Bruni, M. Maietta, F. Scotti, L. Maggi, M. Bini, S. Ferrari, D. Capsoni, M. Boiocchi, V. Berbenni, C. Milanese, A. Girella and A. Marini

Synopsis: Crystal structure of domperidone {or 5-chloro-1-(1-[3-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)propyl]piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one} and domperidone succinate salt. The domperidone succinate salt shows higher solubility and dissolution rate with respect to the pure drug.

Online 18 July 2013


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Acta Cryst. (2013). B69, 371-378  [ doi:10.1107/S2052519213015054 ]

The importance of screening solid-state phases of a racemic modification of a chiral drug: thermodynamic and structural characterization of solid-state phases of etiracetam

C. Herman, V. Vermylen, B. Norberg, J. Wouters and T. Leyssens

Synopsis: In this contribution different solid-state forms of the racemic compound (RS)-2-(2-oxo-pyrrolidin-1yl)-butyramide are studied from a structural and thermal point of view and compared to the enantiopure compound.

Online 22 June 2013


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Acta Cryst. (2013). B69, 379-388  [ doi:10.1107/S2052519213015078 ]

Role of chloroform and dichloromethane solvent molecules in crystal packing: an interaction propensity study

F. H. Allen, P. A. Wood and P. T. A. Galek

Synopsis: Analysis of 770 structures containing chloroform and 919 structures containing dichloromethane shows that around 80% of both molecules use their acidic C-H protons in hydrogen-bond formation in crystal structures, but their Cl atoms would appear to make only a limited contribution to crystal aggregation.

Online 18 July 2013


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Acta Cryst. (2013). B69, 389-394  [ doi:10.1107/S2052519213013961 ]

Influence of supramolecular structures in crystals on parallel stacking interactions between pyridine molecules

G. V. Janjic, D. B. Ninkovic and S. D. Zaric

Synopsis: Parallel stacking interactions between pyridine molecules in crystal structures and the influence of supramolecular structures in crystals on the geometry of interactions were studied by analyzing data in the Cambridge Structural Database (CSD).

Online 18 July 2013


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Acta Cryst. (2013). B69, 395-404  [ doi:10.1107/S2052519213013365 ]

Decafluorocyclohex-1-ene at 4.2 K - crystal structure and theoretical analysis of weak interactions

L. Smrcok, P. Mach and A. Le Bail

Synopsis: The crystal structure of the title compound was solved from neutron powder diffraction data and refined by energy minimization in the solid state. Weak intermolecular interactions were analysed by theoretical molecular calculations.

Online 22 June 2013


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Acta Cryst. (2013). B69, 405-413  [ doi:10.1107/S2052519213013481 ]

Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns

P. G. Jones, C. Taouss, N. Teschmit and L. Thomas

Synopsis: The structures of three methyl-substituted thioureas and three related adducts with morpholine or 1,4-dioxane are presented and their hydrogen-bonding patterns discussed.

Online 22 June 2013


short communications


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Acta Cryst. (2013). B69, 414-417  [ doi:10.1107/S2052519213017545 ]

Zn- and Co-based layered double hydroxides: prediction of the a parameter from the fraction of trivalent cations and vice versa

I. G. Richardson

Synopsis: A recently proposed method to calculate the a parameter of the unit cell of layered double hydroxides from the fraction of trivalent cations is extended to Zn- and Co-based phases. It is shown to be useful as a sanity test for extant and future structure determinations and computer-simulation studies.

Online 18 July 2013


book reviews


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Acta Cryst. (2013). B69, 418  [ doi:10.1107/S2052519213012141 ]

Problems in Structural Inorganic Chemistry

Online 22 June 2013


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