most read articles

These are the most read articles in the last six months.

Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes. D. König & S. C. Smith (2022). Acta Cryst. B78, 643-664. 
N-Iodosaccharin–pyridine co-crystal system under pressure: experimental evidence of reversible twinning. V. Vijayakumar-Syamala, E. Aubert, M. Deutsch, E. Wenger, A. Dhaka, M. Fourmigué, M. Nespolo & E. Espinosa (2022). Acta Cryst. B78, 436-449. 
Interplay of thermal diffuse scattering and correlated compositional disorder in KCl1–xBrx. E. M. Schmidt, S. Thomas, J. M. Bulled, A. Minelli & A. L. Goodwin (2022). Acta Cryst. B78, 385-391. 
Crystal structures. H.-B. Bürgi (2022). Acta Cryst. B78, 283-289. 
Role of lone-pair electron localization in temperature-induced phase transitions in mimetite. G. Cametti, M. Nagashima & S. V. Churakov (2022). Acta Cryst. B78, 618-626. 
Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions. S. Habermehl, C. Schlesinger & M. U. Schmidt (2022). Acta Cryst. B78, 195-213. 
Bone hierarchical structure: spatial variation across length scales. N. K. Wittig & H. Birkedal (2022). Acta Cryst. B78, 305-311. 
Dynamics and disorder: on the stability of pyrazinamide polymorphs. A. A. Hoser, T. Rekis & A. Ø. Madsen (2022). Acta Cryst. B78, 416-424. 
Resolving the structure of V3O7·H2O and Mo-substituted V3O7·H2O. J. Schoiber, D. Söllinger, V. Baran, T. Diemant, G. J. Redhammer, R. J. Behm & S. Pokrant (2022). Acta Cryst. B78, 637-642. 
X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrate. M. L. Davidson, S. Grabowsky & D. Jayatilaka (2022). Acta Cryst. B78, 397-415. 
X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review. M. L. Davidson, S. Grabowsky & D. Jayatilaka (2022). Acta Cryst. B78, 312-332. 
Obtaining diffuse scattering patterns from computer simulations – a retrospective. T. R. Welberry (2022). Acta Cryst. B78, 344-355. 
Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material. T. Aree, C. J. McMonagle, A. A. L. Michalchuk & D. Chernyshov (2022). Acta Cryst. B78, 376-384. 
Dynamic simulation of orientational disorder in organic crystals: methyl groups, tri­fluoro­methyl groups and whole mol­ecules. A. Gavezzotti (2022). Acta Cryst. B78, 333-343. 
Formation of contact and multiple cyclic cassiterite twins in SnO2-based ceramics co-doped with cobalt and niobium oxides. N. Daneu, G. Dražič, M. Mazaj, F. Barou & J. A. Padrón-Navarta (2022). Acta Cryst. B78, 695-709. 
Structure correlation and dynamics in crystals – a tribute to Hans-Beat Bürgi. S. Grabowsky & M. A. Spackman (2022). Acta Cryst. B78, 281-282. 
Preliminary observations of the interplay of radiation damage with spin crossover. D. Chernyshov, V. Dyadkin & K. W. Törnroos (2022). Acta Cryst. B78, 392-396. 
Metastable disordered phase in flash-frozen Prussian Blue analogues. Y. Kholina, J. Dössegger, M. C. Weber & A. Simonov (2022). Acta Cryst. B78, 369-375. 
Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes. J. M. Rey, F. Movilla, S. A. Suárez & F. Di Salvo (2022). Acta Cryst. B78, 520-536. 
π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis. R. Pal, C. Jelsch, K. Momma & S. Grabowsky (2022). Acta Cryst. B78, 231-246. 
Temperature-dependent crystal structure investi­gation of 4f hybridized thermoelectric clathrate Ba8–xCexAuySi46–y. J. Sandemann, H. Reardon & B. Brummerstedt Iversen (2022). Acta Cryst. B78, 359-368. 
Mesocrystalline structure and mechanical properties of biogenic calcite from sea urchin spine. H. Cölfen, H.-B. Bürgi, D. Chernyshov, M. Stekiel, A. Chumakova, A. Bosak, B. Wehinger & B. Winkler (2022). Acta Cryst. B78, 356-358. 
Remarks on X-ray constrained/restrained wavefunction fitting. H.-B. Bürgi & A. Genoni (2022). Acta Cryst. B78, 298-304. 
Circumventing a challenging aspect of crystal structure determination from powder diffraction data. K. D. M. Harris (2022). Acta Cryst. B78, 96-99. 
A four-dimensional model for the Ba–Ti–O dodeca­gonal quasicrystal. T. Yamada (2022). Acta Cryst. B78, 247-252. 
Hans-Beat Bürgi in Strasbourg – the story of an encounter. J.-M. Lehn (2022). Acta Cryst. B78, 295-297. 
Phase transitions and (p–T–X) behaviour of centrosymmetric perovskites: modelling with transformed crystallographic data. N. W. Thomas (2022). Acta Cryst. B78, 40-60. 
Ab initio simulations of α- and β-ammonium carbamate (NH4·NH2CO2), and the thermal expansivity of deuterated α-ammonium carbamate from 4.2 to 180 K by neutron powder diffraction. C. M. Howard, I. G. Wood, K. S. Knight & A. D. Fortes (2022). Acta Cryst. B78, 459-475. 
Rearrangements in the multiverse. R. Hoffmann (2022). Acta Cryst. B78, 290-291. 
Collaboration with Hans-Beat Bürgi: crystallography at Bern and Lausanne. D. Schwarzenbach (2022). Acta Cryst. B78, 292-294. 
Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals. M. Pianassola, M. Alexander, B. Chakoumakos, M. Koschan, C. Melcher & M. Zhuravleva (2022). Acta Cryst. B78, 476-484. 
Powder X-ray diffraction as a powerful tool to exploit in organic electronics: shedding light on the first N,N′,N′′-tri­alkyl­diindolocarbazole. A. Vilche, R. Bujaldón, X. Alcobé, D. Velasco & C. Puigjaner (2022). Acta Cryst. B78, 253-260. 
Synthesis and investigation of the thermal properties of [Co(NH3)6][Co(C2O4)3]·3H2O and [Ir(NH3)6][Ir(C2O4)3]. E. Filatov, V. Lagunova, I. Kochetygov, P. Plyusnin, N. Kuratieva, G. Kostin & S. Korenev (2022). Acta Cryst. B78, 537-545. 
Mol­ecular structures of two copper com­plexes with the pharmaceuticals nor­flox­acin and tin­id­az­ole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffraction. G. E. Tobón Zapata, D. M. Martínez Carmona, G. A. Echeverría & O. E. Piro (2022). Acta Cryst. B78, 490-498. 
Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester. D. Langer, B. Wicher & E. Tykarska (2022). Acta Cryst. B78, 450-458. 
Crystal structure, absolute configuration and characteristic tem­per­atures of SmFe3(BO3)4 in the tem­per­ature range 11–400 K. E. S. Smirnova, O. A. Alekseeva, A. P. Dudka, T. A. Sorokin, D. N. Khmelenin, V. O. Yapaskurt, M. V. Lyubutina, K. V. Frolov, I. S. Lyubutin & I. A. Gudim (2022). Acta Cryst. B78, 546-556. 
Polymorphic transition due to grinding: the case of 3-[1-(tert-but­oxy­carbonyl)­azetidin-3-yl]-1,2-oxaz­ole-4-carb­oxy­lic acid. I. S. Konovalova, A. M. Shaposhnyk, V. N. Baumer, B. A. Chalyk & S. V. Shishkina (2022). Acta Cryst. B78, 510-519. 
Defects in hafnium-doped lutetium oxide and the corresponding electron traps: a meta-generalized gradient approximation study. A. Shyichuk, D. Kulesza & E. Zych (2022). Acta Cryst. B78, 564-575. 
Exploring new belousovite-related zinc and cadmium alkali sulfate halides: synthesis and structural variability. A. S. Borisov, O. I. Siidra, D. O. Charkin, K. A. Zagidullin, R. K. Burshtynovich & N. S. Vlasenko (2022). Acta Cryst. B78, 499-509. 
Analytical description of nanowires III: regular cross sections for wurtzite structures. D. König & S. C. Smith (2022). Acta Cryst. B78, 665-677. 
Solid-state multinuclear magnetic resonance and X-ray crystallographic investigation of the phospho­rus...iodine halogen bond in a bis(di­cyclo­hexyl­phenyl­phosphine)(1,6-di­iodo­perfluoro­hexane) cocrystal. D. N. Zheng, P. M. J. Szell, S. Khiri, J. S. Ovens & D. L. Bryce (2022). Acta Cryst. B78, 557-563. 
Jack David Dunitz (1923–2021) and chemical crystallography. H.-B. Bürgi (2022). Acta Cryst. B78, 270-273. 
A modulated structure derived from the XA-type Mn2RuSn Heusler compound. X.-Z. Li, W.-Y. Zhang, R. Skomski & D. Sellmyer (2022). Acta Cryst. B78, 485-489. 
Engineering the band gap and optical properties of a two-dimensional molybdenum carbon fluoride MXene. D. T. K. Anh, L. V. Mui, P. H. Minh, N. T. Binh & M. Cadatal-Raduban (2022). Acta Cryst. B78, 714-720. 
Structural properties of defective (CH3NH3)2Cu(Cl1–xBrx)4 compounds. A. Martinelli, A. Ray, A. L. Abdelhady & F. Locardi (2022). Acta Cryst. B78, 425-435. 
Synthesis and structural characterization of a new dinuclear platinum(III) complex, [Pt2Cl4(NH3)2{μ-HN=C(O)But}2]. D. Vinci & D. Chateigner (2022). Acta Cryst. B78, 835-841. 
Heterocyclic 1,3-diazepine-based thio­nes and selones as versatile halogen-bond acceptors. A. C. Ragusa, A. J. Peloquin, M. M. Shahani, K. N. Dowling, J. A. Golen, C. D. McMillen, D. Rabinovich & W. T. Pennington (2022). Acta Cryst. B78, 745-755. 
A new home for studies of crystal growth and characterisation. A. J. Blake, M. de Boissieu, A. Nangia, E. Boldyreva, A. Katrusiak, T. B. Bekker & K. E. Knope (2021). Acta Cryst. B77, 456-457. 
One-dimensional diffuse scattering of 1,3-di(tert-butyl)cyclopentadienyl pentaphosphaferrocene modelled with closed-form expressions. B. Stöger, E. Peresypkina & A. Virovets (2022). Acta Cryst. B78, 734-744. 
Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodo­ethane – a comparative study. M. Bujak, A. Olejniczak & M. Podsiadło (2022). Acta Cryst. B78, 868-875. 
Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol. M. C. Scheepers & A. Lemmerer (2022). Acta Cryst. B78, 857-867. 
Lattice defects in quinacridone. D. Brey, B. Scherer & M. U. Schmidt (2022). Acta Cryst. B78, 763-780. 
Pervasive approximate periodic symmetry in organic P1 structures. C. P. Brock (2022). Acta Cryst. B78, 576-588. 
Learning from approximate periodic symmetry in organic P1 structures. V. G. Young (2022). Acta Cryst. B78, 712-713. 
Structure of boehmite-derived γ-alumina and its transformation mechanism revealed by electron crystallography. Z. Luo (2021). Acta Cryst. B77, 772-784. 
Crystal structure of copper perchlorophthalo­cyanine analysed by 3D electron diffraction. T. E. Gorelik, S. Habermehl, A. A. Shubin, T. Gruene, K. Yoshida, P. Oleynikov, U. Kaiser & M. U. Schmidt (2021). Acta Cryst. B77, 662-675. 
Czochralski growth of mixed cubic sesquioxide crystals in the ternary system Lu2O3–Sc2O3–Y2O3. C. Kränkel, A. Uvarova, É. Haurat, L. Hülshoff, M. Brützam, C. Guguschev, S. Kalusniak & D. Klimm (2021). Acta Cryst. B77, 550-558. 
Modelling the structural variation of quartz and germanium dioxide with temperature by means of transformed crystallographic data. M. Fricke & N. W. Thomas (2021). Acta Cryst. B77, 427-440. 
Detailed analysis of deformation potentials with application in orbital-free density functional theory. K. Finzel (2021). Acta Cryst. B77, 458-466. 
Comparison of the temperature- and pressure-dependent behavior of the crystal structure of CrAs. A. Eich, A. Grzechnik, C. Paulmann, T. Müller, Y. Su, T. Wolf & K. Friese (2021). Acta Cryst. B77, 594-604. 
Recommended X-ray single-crystal structure refinement and Rietveld refinement procedure for tremolite. P. Ballirano, B. Celata, A. Pacella & F. Bosi (2021). Acta Cryst. B77, 537-549. 
Mg(H2O)2[TeO2(OH)4]: a polytypic structure with a two-mode disordered stacking arrangement. B. Stöger, H. Krüger & M. Weil (2021). Acta Cryst. B77, 605-623. 
Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments. F. Kleemiss, P. Puylaert, D. Duvinage, M. Fugel, K. Sugimoto, J. Beckmann & S. Grabowsky (2021). Acta Cryst. B77, 892-905. 
Crystal structure of Z-DNA in com­plex with the polyamine putrescine and potassium cations at ultra-high resolution. P. Drozdzal, M. Gilski & M. Jaskolski (2021). Acta Cryst. B77, 331-338. 
Can the results of quantum refinement be improved with a continuum-solvation model?. J. Bergmann, E. Oksanen & U. Ryde (2021). Acta Cryst. B77, 906-918. 
2/1 and 1/1 cubic approximants in the ternary R-Cd-Mg (R = Y, Er) systems. T. Yamada, N. Fujita & F. Labib (2021). Acta Cryst. B77, 638-648. 
A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database. A. D. Bond (2021). Acta Cryst. B77, 357-364. 
AB-stacked nanosheet-based hexagonal boron nitride. J.-K. Lee, J.-G. Kim, K. P. S. S. Hembram, S. Yu & S.-G. Lee (2021). Acta Cryst. B77, 260-265. 
A novel energetic cocrystal composed of CL-20 and 1-methyl-2,4,5-trinitroimidazole with high energy and low sensitivity. P. Lian, L. Zhang, H. Su, J. Chen, L. Chen & J. Wang (2022). Acta Cryst. B78, 133-139. 
Quo vadis, quantum crystallography?. J. M. Gillet & P. Macchi (2021). Acta Cryst. B77, 862-864. 
Properties and interactions – melting point of tri­bromo­benzene isomers. M. Bujak, M. Podsiadło & A. Katrusiak (2021). Acta Cryst. B77, 632-637. 
Crystal structure or chemical composition of salt–sugar-based metal–organic frameworks: what are the nonlinear optical properties due to?. D. Marabello, P. Antoniotti, P. Benzi, F. Beccari, C. Canepa, E. Cariati, A. Cioci & L. Lo Presti (2021). Acta Cryst. B77, 506-514. 
Interpreting the different emissive properties of cyclic tri­imidazole-based CuI and AgI coordination polymers: a QTAIM and IQA study. A. Forni, E. Cariati, L. Carlucci, E. Lucenti, D. Marinotto, S. Pieraccini & M. Sironi (2021). Acta Cryst. B77, 865-870. 
Effect of synchrotron X-ray radiation damage on phase transitions in coordination polymers at high pressure. I. E. Collings & M. Hanfland (2022). Acta Cryst. B78, 100-106. 
Polymorphism of di­methyl­amino­borane N(CH3)2-BH2. A. Bodach, T. Bernert, M. Fischer, M. B. Ley & C. Weidenthaler (2021). Acta Cryst. B77, 299-306. 
Crystal structures of zinc(II) com­plexes with β-hy­droxy­pyri­dine­carboxyl­ate ligands: examples of structure-directing effects used in inorganic crystal engineering. N. V. May, K. Nys, H. Y. V. Ching, L. Bereczki, T. Holczbauer, V. B. Di Marco & P. Bombicz (2021). Acta Cryst. B77, 193-204. 
A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function. G. Gallo, M. W. Terban, I. Moudrakovski, T. Huber, M. Etter, M. Ernst, B. Hinrichsen & R. E. Dinnebier (2021). Acta Cryst. B77, 986-995. 
Crystal and magnetic structures of R2Ni1.78In compounds (R = Tb, Ho, Er and Tm). S. Baran, A. Deptuch, A. Hoser, B. Penc, Y. Tyvanchuk & A. Szytuła (2021). Acta Cryst. B77, 824-832. 
Crystal structure of the uranyl arsenate mineral hügelite, Pb2(UO2)3O2(AsO4)2(H2O)5, revisited: a correct unit cell, twinning and hydrogen bonding. J. Plášil, V. Petříček & P. Škácha (2021). Acta Cryst. B77, 378-383. 
Unusual thermal expansion in organic molecular crystals: a rare phenomenon. D. Das (2021). Acta Cryst. B77, 309-310. 
Mapping high-pressure crystallography in a structural chemistry landscape. D. R. Allan (2021). Acta Cryst. B77, 930-931. 
Crystallography meets orbital-free DFT – two-pronged approach towards chemical bonding characteristics in chemical bonding analysis. A. Krawczuk (2021). Acta Cryst. B77, 932-933. 
Impact of synchrotron X-ray radiation damage on a molecular ferroelectric crystal. I. E. Collings (2021). Acta Cryst. B77, 307-308. 
Deformation of polyiodides in Cs2I8 crystals at high pressure. T. Poreba, G. Garbarino, D. Comboni & M. Mezouar (2021). Acta Cryst. B77, 934-939. 
High-pressure and environment effects in seleno­urea and its labile crystal field around molecules. K. Roszak & A. Katrusiak (2021). Acta Cryst. B77, 449-455. 
A rod- and tessellation-based comparative analysis of polymorphic and structurally-invariant molecular crystals: application to sulfa­thia­zole and 2-benzyl-5-benzyl­idene­cyclo­pentano­nes. N. W. Thomas & D. S. Hughes (2023). Acta Cryst. B79, 3-23. 
The potential of dispersion-corrected density functional theory calculations for distinguishing between salts and cocrystals. M. Hušák, S. Šajbanová, J. Klimeš & A. Jegorov (2022). Acta Cryst. B78, 781-788. 
Evolution of microstructure and crystallographic texture throughout the rolling process of AA3104. S. Papadopoulou, F. Tsiolis, E. Gavalas & S. Papaefthymiou (2022). Acta Cryst. B78, 721-733. 
Elucidation of molecular crystals with one-, two- or three-dimensional geometrical models. V. A. Blatov (2023). Acta Cryst. B79, 1-2. 
Zr3Mn3Sn4Ga: a new hexagonal Ti6Sn5-type quaternary intermetallic. T. Clausse, L. V. B. Diop, N. P. Martin, R. Sibille & T. Mazet (2022). Acta Cryst. B78, 817-822. 
New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations. S. A. Bojarowski, B. Gruza, D. Trzybiński, R. Kamiński, A. A. Hoser, P. Kumar, K. Woźniak & P. M. Dominiak (2022). Acta Cryst. B78, 823-834. 
Correlated disorder and crystal structure of β-VOSO4. C. A. Fuller, D. L. Quintero-Castro, A. Bosak, V. Dyadkin & D. Chernyshov (2022). Acta Cryst. B78, 842-847. 
Symmetry analysis of complex magnetic structure in monoclinically distorted Er3Cu4Sn4. S. Baran, A. Deptuch, B. Penc, A. Hoser & A. Szytuła (2021). Acta Cryst. B77, 219-224. 
Analytical description of nanowires. I. Regular cross sections for zincblende and diamond structures. Corrigendum. D. König & S. C. Smith (2021). Acta Cryst. B77, 861. 
Structures of Ca5(VO4)3Cl and Ca4.78(1)Na0.22(PO4)3Cl0.78: positions of channel anions and repulsion on the anion in apatite-type compounds. M. Matsuura & H. Okudera (2022). Acta Cryst. B78, 789-797. 
A general model for the crystal structure of orthorhombic martensite in Ti alloys. S. Demakov, I. Kylosova, S. Stepanov & M. Bönisch (2021). Acta Cryst. B77, 749-762. 
Synthesis, chiral crystal structure, and magnetic properties of Ba3Ga2O5Cl2. J. Rine, Y. Yang, Z. Shu, J. Zhao, W. Xie & T. Kong (2022). Acta Cryst. B78, 589-592. 
Fast crystal growth of amorphous nimesulide: implication of surface effects. Q. Shi, Y. Wang, J. Xu, Z. Liu & C.-Y. Chin (2022). Acta Cryst. B78, 33-39. 
The effect of hydro­static compression on the crystal structure of glycinium phosphite. N. E. Bogdanov, D. V. Korabel'nikov, I. A. Fedorov, B. A. Zakharov & E. V. Boldyreva (2022). Acta Cryst. B78, 756-762. 
Preparation and crystallographic characterization of 1H-tetrazole/NaClO4 energetic cocrystal. K. Inoue, S. Matsumoto & M. Kumasaki (2022). Acta Cryst. B78, 876-883. 
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