most read articles

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

Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia. E. M. Schmidt, R. B. Neder, J. D. Martin, A. Minelli, M.-H. Lemée & A. L. Goodwin (2023). Acta Cryst. B79, 138-147. 
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. 
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. 
Analysis of diffuse scattering in electron diffraction data for the crystal structure determination of Pigment Orange 13, C32H24Cl2N8O2. T. E. Gorelik, S. L. Bekő, J. Teteruk, W. Heyse & M. U. Schmidt (2023). Acta Cryst. B79, 122-137. 
Incommensurate structures and radiation damage in Rb2V3O8 and K2V3O8 mixed-valence vanadate fresnoites. A. Grzechnik, V. Petříček, D. Chernyshov, C. McMonagle, T. Geise, H. Shahed & K. Friese (2023). Acta Cryst. B79, 104-113. 
Asymmetric rotations and dimerization driven by normal to modulated phase transition in 4-biphenylcarboxy coupled L-phenylalaninate. S. Dey, S. Sasmal, S. Mondal, S. Kumar, R. Chowdhury, D. Sarkar, C. Malla Reddy, L. Peters, G. Roth & D. Haldar (2023). Acta Cryst. B79, 148-156. 
Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol. M. C. Scheepers & A. Lemmerer (2022). Acta Cryst. B78, 857-867. 
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. 
Crystal structures. H.-B. Bürgi (2022). Acta Cryst. B78, 283-289. 
Structure of boehmite-derived γ-alumina and its transformation mechanism revealed by electron crystallography. Z. Luo (2021). Acta Cryst. B77, 772-784. 
How much do molecular shapes matter?. M. Bhadbhade (2023). Acta Cryst. B79, 101-103. 
Exploring the thermal behaviour of the solvated structures of nifedipine. E. C. L. Jones, K. E. Goldsmith, M. R. Ward, L. M. Bimbo & I. D. H. Oswald (2023). Acta Cryst. B79, 164-175. 
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. 
Elucidation of molecular crystals with one-, two- or three-dimensional geometrical models. V. A. Blatov (2023). Acta Cryst. B79, 1-2. 
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. 
Bone hierarchical structure: spatial variation across length scales. N. K. Wittig & H. Birkedal (2022). Acta Cryst. B78, 305-311. 
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. 
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. 
Mapping structural correlations in real space. R. Osborn (2023). Acta Cryst. B79, 99-100. 
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. 
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. 
Dynamics and disorder: on the stability of pyrazinamide polymorphs. A. A. Hoser, T. Rekis & A. Ø. Madsen (2022). Acta Cryst. B78, 416-424. 
Dynamic simulation of orientational disorder in organic crystals: methyl groups, tri­fluoro­methyl groups and whole mol­ecules. A. Gavezzotti (2022). Acta Cryst. B78, 333-343. 
Phase transitions and (p–T–X) behaviour of centrosymmetric perovskites: modelling with transformed crystallographic data. N. W. Thomas (2022). Acta Cryst. B78, 40-60. 
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. 
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. 
Metastable disordered phase in flash-frozen Prussian Blue analogues. Y. Kholina, J. Dössegger, M. C. Weber & A. Simonov (2022). Acta Cryst. B78, 369-375. 
Lattice defects in quinacridone. D. Brey, B. Scherer & M. U. Schmidt (2022). Acta Cryst. B78, 763-780. 
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. 
Obtaining diffuse scattering patterns from computer simulations – a retrospective. T. R. Welberry (2022). Acta Cryst. B78, 344-355. 
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. 
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. 
Circumventing a challenging aspect of crystal structure determination from powder diffraction data. K. D. M. Harris (2022). Acta Cryst. B78, 96-99. 
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. 
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. 
A four-dimensional model for the Ba–Ti–O dodeca­gonal quasicrystal. T. Yamada (2022). Acta Cryst. B78, 247-252. 
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. 
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. 
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. 
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. 
Preliminary observations of the interplay of radiation damage with spin crossover. D. Chernyshov, V. Dyadkin & K. W. Törnroos (2022). Acta Cryst. B78, 392-396. 
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. 
Structure correlation and dynamics in crystals – a tribute to Hans-Beat Bürgi. S. Grabowsky & M. A. Spackman (2022). Acta Cryst. B78, 281-282. 
Remarks on X-ray constrained/restrained wavefunction fitting. H.-B. Bürgi & A. Genoni (2022). Acta Cryst. B78, 298-304. 
Hans-Beat Bürgi in Strasbourg – the story of an encounter. J.-M. Lehn (2022). Acta Cryst. B78, 295-297. 
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. 
Synthesis and structure of two novel trans-platinum complexes. D. Vinci & D. Chateigner (2023). Acta Cryst. B79, https://doi.org/10.1107/S205252062300327X. 
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. 
Rearrangements in the multiverse. R. Hoffmann (2022). Acta Cryst. B78, 290-291. 
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. 
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. 
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. 
Molecular structure of two copper complexes with pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domains single-crystal X-ray diffraction. Addendum. G. E. Tobón Zapata, D. M. Martínez Cardona, G. A. Echeverría & O. E. Piro (2023). Acta Cryst. B79, 98. 
Analytical description of nanowires III: regular cross sections for wurtzite structures. D. König & S. C. Smith (2022). Acta Cryst. B78, 665-677. 
Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes. Corrigendum. D. König & S. C. Smith (2023). Acta Cryst. B79, 195. 
Learning from approximate periodic symmetry in organic P1 structures. V. G. Young (2022). Acta Cryst. B78, 712-713. 
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. 
Collaboration with Hans-Beat Bürgi: crystallography at Bern and Lausanne. D. Schwarzenbach (2022). Acta Cryst. B78, 292-294. 
Jack David Dunitz (1923–2021) and chemical crystallography. H.-B. Bürgi (2022). Acta Cryst. B78, 270-273. 
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. 
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. 
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. 
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. 
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. 
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. 
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. 
Detailed analysis of deformation potentials with application in orbital-free density functional theory. K. Finzel (2021). Acta Cryst. B77, 458-466. 
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. 
The study of mineral behavior at low and high temperatures and their properties using a combination of different methods has not become routine yet. S. M. Aksenov (2023). Acta Cryst. B79, https://doi.org/10.1107/S2052520623002925. 
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. 
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. 
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. 
Properties and interactions – melting point of tri­bromo­benzene isomers. M. Bujak, M. Podsiadło & A. Katrusiak (2021). Acta Cryst. B77, 632-637. 
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. 
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. 
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. 
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 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. 
Crystallography meets orbital-free DFT – two-pronged approach towards chemical bonding characteristics in chemical bonding analysis. A. Krawczuk (2021). Acta Cryst. B77, 932-933. 
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. 
A topological approach to reconstructive solid-state transformations and its application for generation of new carbon allotropes. A. A. Kabanov, E. O. Bukhteeva & V. A. Blatov (2023). Acta Cryst. B79, https://doi.org/10.1107/S205252062300255X. 
Quo vadis, quantum crystallography?. J. M. Gillet & P. Macchi (2021). Acta Cryst. B77, 862-864. 
Efficient modulation of a barium metal–organic framework using amino acids. M. Safari, S. Sedghiniya, J. Soleimannejad & J. Janczak (2023). Acta Cryst. B79, 114-121. 
Mapping high-pressure crystallography in a structural chemistry landscape. D. R. Allan (2021). Acta Cryst. B77, 930-931. 
Pyrite contact twins. Y. Moëlo, M. Nespolo & F. Farges (2023). Acta Cryst. B79, 32-45. 
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. 
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. 
Solid-state versatility in tranexamic acid drug: structural and thermal behavior of new salts and cocrystals. S. K. Nechipadappu & S. Balasubramanian (2023). Acta Cryst. B79, 78-97. 
Comparative study of the short-range structure of α-V2O5, α-TeO2 and xV2O5–(100 − x)TeO2 glasses using X-ray diffraction, Rietveld analysis and reverse Monte Carlo simulations. N. Kaur, A. Khanna, P. Kaur, M. N. Singh & A. K. Sinha (2023). Acta Cryst. B79, 55-63. 
Conductivity, its anisotropy and changes as a manifestation of the features of the atomic and real structures of superprotonic [K1–x(NH4)x]3H(SO4)2 crystals. E. Selezneva, I. Makarova, R. Gainutdinov, A. Tolstikhina, I. Malyshkina, N. Somov & E. Chuprunov (2023). Acta Cryst. B79, 46-54. 
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. 
Refinement of the crystal structure of fresnoite, Ba2TiSi2O8, from Löhley (Eifel district, Germany); Gladstone–Dale compatibility, electronic polarizability and vibrational spectroscopy of minerals and inorganic compounds with pentacoordinated TiIV and a titanyl bond. N. V. Chukanov, O. N. Kazheva, R. X. Fischer & S. M. Aksenov (2023). Acta Cryst. B79, 184-194. 
(Na,Li)3(Cl,OH)[Cu3OAl(PO4)3]: a first salt-inclusion aluminophosphate oxocuprate with a new type of crystal structure. O. V. Yakubovich, G. V. Kiriukhina, S. V. Simonov, A. S. Volkov & O. V. Dimitrova (2023). Acta Cryst. B79, 24-31. 
Synthesis and structure of high-purity BaCe0.25Mn0.75O3: an improved material for thermo­chemical water splitting. R. T. Bell, N. A. Strange, D. A. Plattenberger, S. Shulda, J. E. Park, A. Ambrosini, K. N. Heinselman, J. D. Sugar, P. A. Parilla, E. N. Coker, A. McDaniel & D. S. Ginley (2022). Acta Cryst. B78, 884-892. 
Arsenic(III) oxide intercalate with ammonium chloride: crystal structure revision and thermal characterization. W. Wrześniewska, P. Paluch & P. A. Guńka (2023). Acta Cryst. B79, https://doi.org/10.1107/S2052520623003086. 
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. 
Structural and magnetic properties of Y3(GaAlFe)5O12 liquid-phase epitaxy films with low ferromagnetic resonance losses. Y. Zhang, Q. Yang, Y. Liu, A. Hu, D. Zhang, H. Li, J. Yu, J. Huang, Y. Lu, L. Zhang, Q. Xue, Y. Li, L. Jin, Q. Wen & H. Zhang (2023). Acta Cryst. B79, 157-163. 
Polytypism of Ln(SeO3)(HSeO3)·2H2O compounds: synthesis and crystal structure of the first monoclinic modification of Nd(SeO3)(HSeO3)·2H2O, DFT calculations and order/disorder description. A. F. Murtazoev, P. S. Berdonosov, S. M. Aksenov, A. N. Kuznetsov, V. A. Dolgikh, Y. V. Nelyubina & S. Merlino (2023). Acta Cryst. B79, 176-183. 
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