Acta Crystallographica Section B-Structural Science Crystal Engineerin

Article	Citations
One-dimensional diffuse scattering of 1,3-di(tert-butyl)cyclopentadienyl pentaphosphaferrocene modelled with closed-form expressions	68
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb n Bi4Te4S	64
Is it possible to obtain a plausible experimental electronic structure without collecting high-order diffraction data?	32
EuPdSn 2 : magnetic structures in view of resonant X-ray Bragg diffraction	23
Cs4Ca[Si8O19]: a new mixed tetrahedral–octahedral oxosilicate, its topological features and comparison with other interrupted framework silicates	20
Zharchikhite, AlF(OH)2: a novel structure type related to α-PbO2	20
Synthesis and structural characterization of a new dinuclear platinum(III) complex, [Pt 2 Cl 4 (NH	16
Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO3	14
Phase formation of LiB 3 O 5 and other lithium borates in the multicomponent system NaF–B	12
Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.7	10
Synthesis and characterization of an organic–inorganic hybrid crystal: 2[Co(en)3](V4O13)·4H2O	10
Magnetic structure of the noncentrosymmetric magnet Sr2MnSi2O7 through irreducible representation and magnetic space group analyses	10
New data on the crystal chemistry of the natural two-layer aluminosilicates latiumite and tuscanite	9
SARAh – web representational analysis	9
Exploring the thermal behaviour of the solvated structures of nifedipine	8
Shifting and tilting towards enhanced piezoelectricity in high-temperature ceramics: an average structure study of (1 − x)BiFe2/8Ti3/8Mg3/8O3–x	8
Gladstone–Dale compatibility, electronic polarizability and vibrational spectroscopy of minerals and inorganic compounds with V4+O and V4+O2 vanadyl groups	8
Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction	7
Polymorphism of Pb5(PO4)3OHδ within the LK-99 mixture	7
The charge density and force-field view of bonding interactions in crystals with photomechanical properties: [Co(NH 3 ) 5	7
Design and synthesis of diverse Cd2+/Zn2+/Cu2+ coordination polymers tuned by dicarboxylate and auxiliary 1,4-bis(pyridin-4-ylmethyl)piperazine ligands with luminescen	6
Effect of pre-rolling aging treatment on evolutions of the microstructure and the texture of aluminium alloy 7005 subjected to heavy cold rolling	6
Structural and magnetic investigations of the Weyl semimetal family CeAlSi 1– x	6
Correlated disorder and crystal structure of β-VOSO4	6
Crystal structure solution and high-temperature thermal expansion in NaZr2(PO4)3-type materials	6

Structure stabilization effect of vacancies and entropy in hexagonal WN	6
Formation of contact and multiple cyclic cassiterite twins in SnO2-based ceramics co-doped with cobalt and niobium oxides	6
Conformational disorder in quercetin dihydrate revealed from ultrahigh-resolution synchrotron diffraction	6
Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol	6
Guidelines for communicating commensurate magnetic structures. A report of the International Union of Crystallography Commission on Magnetic Structures	6
A rare case of Na/Zn isomorphism in the crystal structure of non-centrosymmetric zincophosphate Na 5 Zn[Zn(PO 4	6
Pushing crystallography's frontiers through quantum mechanics	6
Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe 3+ -doped single-crystal samples	6
X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review	5
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	5
How much do molecular shapes matter?	5
Multipolar model and Hirshfeld atom refinement of tetraaquabis(hydrogenmaleato)iron(II)	5
Structural phase transitions, dehydration and decomposition of ammonium hypodiphosphates	5
The physical space model of the Tsai-type quasicrystal	5
Dehydration, polymorphism and ionic conductivity of sodium hypodiphosphates	5
Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes. Corrigendum	5
Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl6] under high pressure	5
Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides	5
(Na,Li)3(Cl,OH)[Cu3OAl(PO4)3]: a first salt-inclusion aluminophosphate oxocuprate with a new type of crystal structure	5
The seventh blind test highlights exciting developments in crystal structure prediction	5
Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga, In) chalcopyrite compounds	4
Bromine versus chlorine substituent in breathing crystals of a copper(I) coordination compound with a triazolamine Schiff base	4
Current developments and trends in quantum crystallography	4
The effect of hydrostatic compression on the crystal structure of glycinium phosphite	4
Refinement of the crystal structure of fresnoite, Ba2TiSi2O8, from Löhley (Eifel district, Germany); Gladstone–Dale compatibility, electronic polarizability and vibrat	4
Three-dimensional electron diffraction on clinkers: the belite α′ H incommensurate modulated structure	4
Effect of nano-SiC doping on the structure and superconducting properties of Mg(B1–x C x )2	4
Elastic and piezoelectric properties of β-glycine – a quantum crystallography view on intermolecular interactions and a high-pressure phase transition	4
Application of the method for visualization of noncovalent interactions in conformational polymorphs of four organic acids	4
A comparison of the isostructural [Co(NH3)5NO2]XNO3 and [Co(NH3)5ONO]XNO3, X = Cl− or Br	4
Symmetry Relationships between Crystal Structures. Second edition. By Ulrich Müller and Gemma de la Flor. IUCr/Oxford Science Publications, 2024. Pp. XVIII + 368. Price GBP 55.00. ISBN 978-0-19	4
Hydrogen bonding patterns and C—H...π interactions in the structure of the antiparkinsonian drug (R)-rasagiline mesylate determined using laboratory and synchrotron X-ray powder diffraction dat	4
Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates	4
Modulation of the modulated magnetic structure of an Ho i-MAX phase described by a magnetic (3+2)-dimensional superspace group	4
Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives	4
Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes	4
Incommensurately modulated structures of the M 1/8 Pr 5/8 MoO	4
Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study	4
Resolving the structure of V3O7·H2O and Mo-substituted V3O7·H2O	4
A linear/quadratic order parameter coupling description of the Verwey transition in magnetite, Fe3O4	4
Sodium dodecyl sulfate induced formation of a messy structure methane hydrate: a molecular dynamics simulation study	4
Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles	3
Polytypism of Ln(SeO3)(HSeO3)·2H2O compounds: synthesis and crystal structure of the first monoclinic modification of Nd(SeO3)(HSeO3)·2H2	3
Structures of Ca5(VO4)3Cl and Ca4.78(1)Na0.22(PO4)3Cl0.78: positions of channel anions and repulsion on the anio	3
Concomitant polymorphs of 2-imino-2H-chromene-3-carboxylic acid amide: experimental and quantum chemical study	3
Learning from approximate periodic symmetry in organic P1 structures	3
From `crystallographic accuracy' to `thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor®)	3
Study on the vertical Bridgman method of melt-grown CsPbBr3 single crystals for nuclear radiation detection	3
Following the guidelines for communicating commensurate magnetic structures: real case examples	3
Ultrasound-assisted synthesis of a Eu3+-functionalized ZnII coordination polymer as a fluorescent dual detection probe for highly sensitive recognition of HgII and	3

Efficient modulation of a barium metal–organic framework using amino acids	3
Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design	3
Computation screening for incorrectly determined cocrystal structures	3
Comparative study of conventional and synchrotron X-ray electron densities on molecular crystals	3
Elastic and piezoelectric properties of ( R )-3-quinuclinidol under pressure: a quantum crystallography study	3
Crystallization induced by fungi and bacteria	3
Substitutional/positional disorder of biguanide and guanylurea in the structure of a decavanadate complex [(Bg)(HV10O28 5−)]0.4[(HGU+	3
A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1-methylpiperazinium)·S2O3·H2O versus 1-methylpiperazinediium·S2O	3
A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K+·C5H4N5O−·H2O	3
The seventh blind test of crystal structure prediction: structure ranking methods	3
Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional group	3
Structure and properties of (Nd,Sr)(Al,Ta)O 3 (NSAT) substrate crystals	3
Structure evolution and high-temperature luminescence versus negative thermal expansion of Ho,Tm-doped Yb 2 Mo 3	2
Effect of the transition metal on the structure and order–disorder phase transition in layered hybrid metal halides (CH3CH2NH3)2[MCl4] (	2
Structural and magnetic properties of Y3(GaAlFe)5O12 liquid-phase epitaxy films with low ferromagnetic resonance losses	2
A short note on the use of irreducible representations for tilted octahedra in perovskites	2
1D and 2D coordination polymers with a new rigid chelating linker: diacetylenedisalicylic acid	2
Asymmetric rotations and dimerization driven by normal to modulated phase transition in 4-biphenylcarboxy coupledL-phenylalaninate	2
Competition of interactions and a new high-temperature phase of selenourea	2
Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG	2
Features of the crystal structure and surface of superprotonic conductor caesium hydrogen sulfate phosphate	2
Exploring new belousovite-related zinc and cadmium alkali sulfate halides: synthesis and structural variability	2
Synthesis, chiral crystal structure, and magnetic properties of Ba3Ga2O5Cl2	2
Structural studies of hydrated rare earth nitrates within the stereoatomic model of crystal structures	2
Incommensurate magnetic structure of CrAs at low temperatures and high pressures	2
Atypical phase transition, twinning and ferroelastic domain structure in bis(ethylenediammonium) tetrabromozincate(II) bromide, [NH3(CH2)2NH3]2[Z	2
The study of mineral behavior at low and high temperatures and their properties using a combination of different methods has not become routine yet	2
Structure correlation and dynamics in crystals – a tribute to Hans-Beat Bürgi	2
Proton tautomerism in 5-dimethylaminomethylidene-4-( o -, m -, p	2
Structural and magnetic properties of β-Li2IrO3 after grazing-angle focused ion beam thinning	2
Three polytypes of lapachol, a natural pigment with promising pharmacological properties	2
Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors	2
Magnetoelastic effect in R 5 Pt 2 In 4	2
Magnetic space groups versus representation analysis in the investigation of magnetic structures: the happy end of a strained relationship	2
New insights into the magnetism and magnetic structure of LuCrO3 perovskite	2
The bond valence model as a prospective approach: examination of the crystal structures of copper chalcogenides with Cu bond valence excess	2
Preparation and crystallographic characterization of 1H-tetrazole/NaClO4 energetic cocrystal	2
Synthesis and structural characterization of a new dinuclear platinum(III) complex, [Pt 2 Cl 4 (NH	2
Structural changes in Rochelle salt on phase transitions revisited in a multi-temperature single-crystal X-ray diffraction study	2
Chalcogen Chemistry: Fundamentals and Applications. Edited by Vito Lippolis, Claudio Santi, Eder J. Lenardão and Antonio L. Braga. Royal Society of Chemistry, 2023. Hardcover. Pp. 728. Price EU	2
Predicting co-crystal structures of N-halide phthalimides with 3,5-dimethylpyridine	2
Solid-state multinuclear magnetic resonance and X-ray crystallographic investigation of the phosphorus...iodine halogen bond in a bis(dicyclohexylphenylphosphine)(1,6-diiodoperfluorohexane) cocrystal	2
Computational analysis tools for magnetic structures in the Bilbao Crystallographic Server	2
Synthesis and properties of Sr2La2NiW2O12, a new S = 1 triangular lattice magnet	2
Analysis of diffuse scattering in electron diffraction data for the crystal structure determination of Pigment Orange 13, C32H24Cl2N8O2	2
Understanding and rationalizing the structure of ionic solids by computational application of Beck's extended coordination number rule	2
In data we trust: X-ray diffraction experiments for charge density investigations	2
Engineering the band gap and optical properties of a two-dimensional molybdenum carbon fluoride MXene	2
Crystal structure and compressibility of magnesium chloride heptahydrate found under high pressure	2
Magnetic structures in R 5Pt2In4 (R = Tb–Tm) investigated by neutron powder diffraction	2
Structural and computational studies of new Schiff base ligands derived from 2-(methylamino)- and 2-(ethylamino)benzaldehyde: synthesis, characterization, QTAIM, NCI plot, TD-DFT and energy decomposit	2
The varying temperature- and pressure-induced phase transition pathways in hybrid improper ferroelectric Sr3Sn2O7	2
Structural transitions and mechanical properties of Zr2C under ambient and high-pressure conditions	1
Incommensurate structures and radiation damage in Rb2V3O8 and K2V3O8 mixed-valence vanadate fresnoites	1
Crystal structure predictions for molecules with soft degrees of freedom using intermonomer force fields derived from first principles	1
Introduction to the magnetic structures special issue	1
New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations	1
Three polytypes of lapachol, a natural pigment with promising pharmacological properties. Corrigendum	1
Floating zone growth of high-purity MgO substrate single crystals	1
The Ammann–Kramer–Neri tiling model of a P-ZnMgEr Bergman-type quasicrystal based on in-house X-ray diffraction	1
A modulated structure derived from the XA-type Mn2RuSn Heusler compound	1
Structures of hexamethyl-[1,1′-biphenyl]-4,4′-diammonium salts	1
Pyrite contact twins	1
Unravelling superstructure and electronic ordering in LiNiO 2 bulk single crystals grown by optical floating zone technique	1
Order–disorder (OD) polytypism of K3FeTe2O8(OH)2(H2O)1+x	1
Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia	1
Non-crystallographic helices in polymers and close-packed metallic crystals determined by the four-dimensional counterpart of the icosahedron	1
Analysis of magnetic structures in JANA2020	1
A fresh view on the structure and twinning of owyheeite, a rod-polytype and twofold superstructure	1
An approach to investigate the crystallographic unit cell of human tooth enamel	1
Arsenic(III) oxide intercalate with ammonium chloride: crystal structure revision and thermal characterization	1
High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients	1
Thermal decomposition of ZnO 2 to ZnO: driven by peroxide bond rupture and shear-induced stacking faults	1
Ring formation of transition metal trichalcogenide TaSe3 using vapor liquid process	1
Unravelling the complexity of co-existing phases in piezoelectrics	1
A photoinert member of a photosensitive family. Structural studies of cobalt(III) nitropentammine malonate, [Co(NH 3 ) 5	1
Disappearance of peculiarly large atomic displacement in the high-temperature phase of magnetite with substitution of Fe 2+ by Ni	1
Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid	1
Disorder- and magnetism-driven structural changes in Sm2Mn1–x Ga6–y Ge y	1
Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands	1

A recapitulation of magnetic space groups and their UNI symbols	1
Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives	1
Modelling the structural evolution and polytypism of micas by tetrahedral transformation and polyhedral volumes	1
Modulation of the modulated magnetic structure of an Ho i-MAX phase described by a magnetic (3+2)-dimensional superspace group. Corrigendum	1
Magnetic structure determination and refinement using FullProf	1
Multidisciplinary study of thorium mobility: formation of turkestanite and steacyite analogues, and structural insights using an XRD-directed microcrystal preparation technique	1
Search for missing symmetry in the Inorganic Crystal Structure Database (ICSD)	1
Structural and theoretical studies of amantadinium fenamates	1
Synthesis of g-C 3 N 4 /TiO 2 -based photocatal	1
Evolution of microstructure and crystallographic texture throughout the rolling process of AA3104	1
Solid-state versatility in tranexamic acid drug: structural and thermal behavior of new salts and cocrystals	1
Structural and magnetic phase transitions in Eu 1– x La	1
Crystal growth, structure and infrared absorption of co-doped (Cr, Co, Fe):ZnSe single crystals	1
Importance of powder diffraction raw data archival in a curated database for materials science applications	1
A new crystal phase of calcium stannate CaSn2O4(OH)2 and its physico-chemical properties	1
Tailoring the dimensionality of metal complexes via ligand modifications	1
Synthesis, crystal structure and phase transitions of novel hybrid perovskite: bis(1,2-diaminopropane) di-μ-chloro-bis[diaquadichloromanganate(II)] dichloride	1