journal menuforthcoming articles
The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.
See also Forthcoming articles in all IUCr journals.
research papersCombining Photoinduced Linkage Isomerism and Nonlinear Optical Properties in Ruthenium Nitrosyl Complexes
Double optical functionality of a ruthenium nitrosyl compound is achieved by the combination of photoswitching of the nitrosyl ligands, giving rise to photochromic behaviour, with the second-harmonic generation enabled by the alignment of the molecular dipoles in the non-centrosymmetric structure of trans-[RuNO(NH3)4F]SiF6.
research papersresearch papersHodgesmithite, (Cu,Zn)6Zn(SO4)2(OH)10·3H2O, a new copper zinc sulfate mineral with a unique decorated, interrupted-sheet structure
The crystal structure of the new mineral hodgesmithite has been solved using synchrotron radiation. The structure contains a unique, decorated, interrupted sheet capped by ZnO4 and SO4 tetrahedra.
research papersSolvates of Acotiamide Hydrochloride: Characterization and Phase Transformation
Five novel crystal structures with acotiamide hydrochloride (AH) DMF hydrate (1AH-1 W-1DMF), DMSO solvates (1AH-1DMSO-I, 1AH-1DMSO-II), DMSO hydrate (1AH-1 W-1DMSO) and DMSO ethyl acetate solvate (2AM-2DMSO-1EA) were obtained. And phase transformation experiments show humidity-induced phase transformation is closely tied to moisture content
research papersTwo topologically different 3D CuII metal–organic frameworks assembled from the same ligands: control of reaction conditions
Two 3D CuII metal–organic frameworks were assembled from 2,2′-disulfonylbiphenyl-4,4′-dicarboxylic acid and 4,4′-bipyridine; compounds (1) and (2) show an unprecedented trinodal 4,4,5-connected topology and a 4,6-connected network with the fsc topology, respectively.
research papersThe structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C5H7N2)[FeIII(H2O)4(SO4)2]
A detailed investigation of three successive structural phase transitions from a disordered room-temperature phase through two incommensurately modulated structures to a completely ordered twinned low-temperature phase in the organic–inorganic hybrid compound (C5H7N2)[FeIII(H2O)4(SO4)2] is reported.
research papersThe first- and second-order isothermal phase transitions in Fe3Ga-type compounds
Structural features and kinetics of the transition between ordered metastable b.c.c.-derived D03 and equilibrium f.c.c.-derived L12 phases of Fe–xGa alloys (x = 27.2 and 28.0) during isothermal annealing have been analyzed.
research papersHow hard metal becomes soft: crystallographical analysis on the mechanical behavior of ultra-coarse cemented carbide
Based on the designed experiments and microstructural characterization combined with crystallographical analysis, the evolution of slip systems, motion and interaction of dislocations with the temperature were quantified for the WC hard phase. Mechanisms were proposed for the formation of the sessile dislocations in the main slip systems at the room temperature and the glissile dislocations in the new slip systems activated at high temperatures.
research papersAutomated oxidation state assignment for metal sites in coordination complexes in the Cambridge Structural Database
A procedure is described for the automated assignment of oxidation states of transition metals in coordination complexes in the Cambridge Structural Database.
research papersThree-dimensional morphology of anatase nanocrystals obtained from supercritical flow synthesis with industrial grade TiOSO4 precursor
Anatase nanocrystals are synthesized from industrial grade titanyl sulfate precursor in a supercritical flow reactor and their crystal morphology is extensively characterized using powder X-ray diffraction, transmission electron microscopy and Raman spectroscopy.
research papersThermomechanical, electronic and thermodynamic properties of ZnS cubic polymorphs: an ab initio investigation on the zinc-blende–rock-salt phase transition
A theoretical DFT investigation of the thermomechanical properties and phase boundary between zinc-blende and rock-salt ZnS polymorphs between 0 – 25 GPa and 0–800 K is reported.
research papersPolymorphs of 2,4,6-tris(4-pyridyl)-1,3,5-triazine and their mechanical properties
A new crystalline phase of the crystal sponge ligand 2,4,6-tris(4-pyridyl)-1,3,5-triazine was obtained as long needles showing elastic bending behaviour, in contrast with the known phase which is brittle under mechanical force.
research papersHighly luminescent crystals of a novel linear π-conjugated thiophene-phenylene co-oligomer with a benzothiadiazole fragment
The synthesis, growth from solutions, structure and photoluminescence of crystals of a new linear thiophene-phenylene co-oligomer (TMS-2T-Ph)2-BTD with a central benzothiadiazole fragment within the conjugated core are presented.
research papersStructural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids
Hydrogen-bonding patterns of six 2-methyl-5-nitroanilinium salts are analysed using the graph-set approach and mathematical relations among graph-set descriptors are presented. Conformation of the H2Me5NA+ ion is characterized by quantum chemical calculations and the strength of hydrogen bonds is analysed using IR spectroscopy.
research papersHardening tungsten carbide by alloying elements with high work function
Alloying elements with high work functions can increase the electron density of WC and strengthen its bonds, leading to higher hardness. A new type of Re-alloyed tungsten carbide was synthesized for the first time with remarkably increased high hardness.
research papersAtomic atmosphere: a way to understand phase evolution during vanadium slag roasting at the atomic level
The concept of `atomic atmosphere' is proposed, which includes chemical state, chemical and spatial environments, to uncover the atomic level reaction mechanism of crystal-involved solid reactions.
research papersresearch papersresearch papersExperimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole
A detailed investigation is presented of the experimental and theoretical charge density and electrostatic properties of the metronidazole molecule. The topological properties of electron density reveal the charge-density distribution of the molecule and non-bonding regions.
research papersresearch papersCrystal structure and structural phase transition in bismuth-containing HoFe3(BO3)4 in the temperature range 11–500 K
An accurate X-ray diffraction study of (Ho0.96Bi0.04)Fe3(BO3)4 single crystals in the temperature range 11–500 K has been performed on a laboratory diffractometer and using synchrotron radiation. A structural phase transition at about 365 K has been studied.
