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	30
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb n Bi4Te4S	28
Synthesis and structural characterization of a new dinuclear platinum(III) complex, [Pt2Cl4(NH3)2{μ-HN=C(O)But}2], and Synthesis and s	19
Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO3	18
Cs4Ca[Si8O19]: a new mixed tetrahedral–octahedral oxosilicate, its topological features and comparison with other interrupted framework silicates	15
Low-temperature phase transition and high-pressure phase stability of 1H-pyrazole-1-carboxamidine nitrate	14
Circumventing a challenging aspect of crystal structure determination from powder diffraction data	14
Zharchikhite, AlF(OH)2: a novel structure type related to α-PbO2	13
Is it possible to obtain a plausible experimental electronic structure without collecting high-order diffraction data?	13
Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis	13
Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.7	12
New data on the crystal chemistry of the natural two-layer aluminosilicates latiumite and tuscanite	12
Synthesis and characterization of an organic–inorganic hybrid crystal: 2[Co(en)3](V4O13)·4H2O	12
SARAh – web representational analysis	10
Exploring the thermal behaviour of the solvated structures of nifedipine	10
Shifting and tilting towards enhanced piezoelectricity in high-temperature ceramics: an average structure study of (1 − x)BiFe2/8Ti3/8Mg3/8O3–x	10
Mapping high-pressure crystallography in a structural chemistry landscape	10
Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction	9
Polymorphism of Pb5(PO4)3OHδ within the LK-99 mixture	9
A new guaninate hydrate K+·C5H4N5O−·H2O: crystal structure from 100 to 300 K in a comparison with 2Na+·C5H3	9
Magnetic structure of the noncentrosymmetric magnet Sr2MnSi2O7 through irreducible representation and magnetic space group analyses	9
Gladstone–Dale compatibility, electronic polarizability and vibrational spectroscopy of minerals and inorganic compounds with V4+O and V4+O2 vanadyl groups	9
Formation of contact and multiple cyclic cassiterite twins in SnO2-based ceramics co-doped with cobalt and niobium oxides	8
Guidelines for communicating commensurate magnetic structures. A report of the International Union of Crystallography Commission on Magnetic Structures	8
Morphotropism in fumarolic mineral-related anhydrous sulfates: novel representatives in A + 2 M	8

Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe3+-doped single-crystal samples	8
Conformational disorder in quercetin dihydrate revealed from ultrahigh-resolution synchrotron diffraction	8
Crystal structure solution and high-temperature thermal expansion in NaZr2(PO4)3-type materials	7
Pushing crystallography's frontiers through quantum mechanics	7
Correlated disorder and crystal structure of β-VOSO4	7
Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions	7
Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol	7
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	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
The physical space model of the Tsai-type quasicrystal	6
A rare case of Na/Zn isomorphism in the crystal structure of non-centrosymmetric zincophosphate Na5Zn[Zn(PO4)3]	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
Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl6] under high pressure	6
Structure stabilization effect of vacancies and entropy in hexagonal WN	6
Structures and phase transitions in barium sodium niobate tungsten bronze (BNN)	5
How much do molecular shapes matter?	5
The seventh blind test highlights exciting developments in crystal structure prediction	5
Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides	5
Structural phase transitions, dehydration and decomposition of ammonium hypodiphosphates	5
Response to comment on Properties and interactions – melting point of tribromobenzene isomers	5
Three-dimensional electron diffraction on clinkers: the belite α′ H incommensurate modulated structure	5
Spin-resolved charge density and wavefunction refinements using MOLLYNX: a review	5
X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review	5
(Na,Li)3(Cl,OH)[Cu3OAl(PO4)3]: a first salt-inclusion aluminophosphate oxocuprate with a new type of crystal structure	5
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
Refinement of the crystal structure of fresnoite, Ba2TiSi2O8, from Löhley (Eifel district, Germany); Gladstone–Dale compatibility, electronic polarizability and vibrat	4
Multipolar model and Hirshfeld atom refinement of tetraaquabis(hydrogenmaleato)iron(II)	4
Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates	4
Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug	4
A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function	4
Crystal structure, XANES and charge distribution investigation of krennerite and sylvanite: analysis of Au—Te and Te—Te bonds in Au1–x Ag	4
Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes. Corrigendum	4
Modulation of the modulated magnetic structure of an Ho i-MAX phase described by a magnetic (3+2)-dimensional superspace group	4
Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga, In) chalcopyrite compounds	4
Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives	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
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
Compressibility of structural modulation waves in the chain compounds BaCoX 2O7 (X = As, P): a powder study	4
Accurate H-atom parameters for the two polymorphs of L-histidine at 5, 105 and 295 K	4
Bromine versus chlorine substituent in breathing crystals of a copper(I) coordination compound with a triazolamine Schiff base	3
A general method for searching for homometric structures	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
N-Representable one-electron reduced density matrices reconstruction at non-zero temperatures	3
Quo vadis, quantum crystallography?	3
Following the guidelines for communicating commensurate magnetic structures: real case examples	3
A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1-methylpiperazinium)·S2O3·H2O versus 1-methylpiperazinediium·S2O	3
Application of the method for visualization of noncovalent interactions in conformational polymorphs of four organic acids	3
A comparison of the isostructural [Co(NH3)5NO2]XNO3 and [Co(NH3)5ONO]XNO3, X = Cl− or Br	3

The effect of hydrostatic compression on the crystal structure of glycinium phosphite	3
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates	3
The influence of refinement strategies on the wavefunctions derived from an experiment	3
Oxonium trans-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid	3
A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K+·C5H4N5O−·H2O	3
Polytypism of Ln(SeO3)(HSeO3)·2H2O compounds: synthesis and crystal structure of the first monoclinic modification of Nd(SeO3)(HSeO3)·2H2	3
Fast crystal growth of amorphous nimesulide: implication of surface effects	3
Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes	3
Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study	3
Investigation of polar crystalline materials containing hydrochlorothiazide: electron density distribution and optical properties	3
Structural studies of N-(methoxysalicylidene)-fluoroaniline, N-(methoxysalicylidene)-chloroaniline and N-(methoxysalicylidene)-bromoaniline derivatives	3
Crystallization induced by fungi and bacteria	3
Efficient modulation of a barium metal–organic framework using amino acids	3
1-Allyl-4-hydroxy-2,2-dioxo-N-(4-methoxyphenyl)-1H-2λ6,1-benzothiazine-3-carboxamide: polymorphic transition due to grinding with the loss of the biological activity	3
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	3
Concomitant polymorphs of 2-imino-2H-chromene-3-carboxylic acid amide: experimental and quantum chemical study	3
Current developments and trends in quantum crystallography	3
The role of local heteropolyhedral substitutions in the stoichiometry, topological characteristics and ion-migration paths in the eudialyte-related structures: a quantitative analysis	3
Structures of Ca5(VO4)3Cl and Ca4.78(1)Na0.22(PO4)3Cl0.78: positions of channel anions and repulsion on the anio	2
Study on the vertical Bridgman method of melt-grown CsPbBr3 single crystals for nuclear radiation detection	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
Computational analysis tools for magnetic structures in the Bilbao Crystallographic Server	2
Structural and magnetic properties of Y3(GaAlFe)5O12 liquid-phase epitaxy films with low ferromagnetic resonance losses	2
Rearrangements in the multiverse	2
Can the results of quantum refinement be improved with a continuum-solvation model?	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
From `crystallographic accuracy' to `thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor®)	2
Learning from approximate periodic symmetry in organic P1 structures	2
N-Iodosaccharin–pyridine co-crystal system under pressure: experimental evidence of reversible twinning	2
Substitutional/positional disorder of biguanide and guanylurea in the structure of a decavanadate complex [(Bg)(HV10O28 5−)]0.4[(HGU+	2
Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design	2
Structural and magnetic properties of β-Li2IrO3 after grazing-angle focused ion beam thinning	2
Hans-Beat Bürgi in Strasbourg – the story of an encounter	2
The bond valence model as a prospective approach: examination of the crystal structures of copper chalcogenides with Cu bond valence excess	2
Electronic structure of (MePh3P)2[NiII(bdtCl2)2]·2(CH3)2SO and (MePh3P)[NiIII(bdtCl2)	2
Proton tautomerism in 5-dimethylaminomethylidene-4-(o-,m-,p-hydroxyphenyl)amino-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies	2
Computation screening for incorrectly determined cocrystal structures	2
A four-dimensional model for the Ba–Ti–O dodecagonal quasicrystal	2
The seventh blind test of crystal structure prediction: structure ranking methods	2
Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles	2
Structure of the high-temperature phase of caesium nitrate – the importance of high-resolution data	2
Comparative study of conventional and synchrotron X-ray electron densities on molecular crystals	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
Synthesis, chiral crystal structure, and magnetic properties of Ba3Ga2O5Cl2	2
Effect of the transition metal on the structure and order–disorder phase transition in layered hybrid metal halides (CH3CH2NH3)2[MCl4] (	2
Principles of Inorganic Materials Design, third edition. By John N. Lalena, David A. Cleary, Olivier B. M. Hardouin Duparc. Wiley, 2020. Hardcover, pp. 720. Price EUR 166.70. ISBN 978-1-119-486	2
Predicting co-crystal structures of N-halide phthalimides with 3,5-dimethylpyridine	2
Analytical description of nanowires. I. Regular cross sections for zincblende and diamond structures. Corrigendum	2
Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups	2
Bone hierarchical structure: spatial variation across length scales	2
Structural changes in Rochelle salt on phase transitions revisited in a multi-temperature single-crystal X-ray diffraction study	1
Structure correlation and dynamics in crystals – a tribute to Hans-Beat Bürgi	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
Analysis of diffuse scattering in electron diffraction data for the crystal structure determination of Pigment Orange 13, C32H24Cl2N8O2	1
Magnetic space groups versus representation analysis in the investigation of magnetic structures: the happy end of a strained relationship	1
A short note on the use of irreducible representations for tilted octahedra in perovskites	1
Asymmetric rotations and dimerization driven by normal to modulated phase transition in 4-biphenylcarboxy coupledL-phenylalaninate	1
Atypical phase transition, twinning and ferroelastic domain structure in bis(ethylenediammonium) tetrabromozincate(II) bromide, [NH3(CH2)2NH3]2[Z	1
In data we trust: X-ray diffraction experiments for charge density investigations	1
Exploring new belousovite-related zinc and cadmium alkali sulfate halides: synthesis and structural variability	1
Synthesis and properties of Sr2La2NiW2O12, a new S = 1 triangular lattice magnet	1
Anion substitution and influence of sulfur on the crystal structures, phase transitions, and electronic properties of mixed TiO2/TiS2 compounds	1
Incommensurate magnetic structure of CrAs at low temperatures and high pressures	1
Magnetic structures in R 5Pt2In4 (R = Tb–Tm) investigated by neutron powder diffraction	1
Obtaining diffuse scattering patterns from computer simulations – a retrospective	1
Effect of synchrotron X-ray radiation damage on phase transitions in coordination polymers at high pressure	1
Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia	1
Engineering the band gap and optical properties of a two-dimensional molybdenum carbon fluoride MXene	1
Ferromagnetoelectric phases of hexaferrites: a group-theoretical analysis	1
Competition of interactions and a new high-temperature phase of selenourea	1
Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester	1
Preparation and crystallographic characterization of 1H-tetrazole/NaClO4 energetic cocrystal	1
Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors	1
Crystal structure and compressibility of magnesium chloride heptahydrate found under high pressure	1
Features of the crystal structure and surface of superprotonic conductor caesium hydrogen sulfate phosphate	1
The varying temperature- and pressure-induced phase transition pathways in hybrid improper ferroelectric Sr3Sn2O7	1
Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives	1
Pyrite contact twins	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
Low-temperature investigation of natural iron-rich oxoborates vonsenite and hulsite: thermal deformations of crystal structure, strong negative thermal expansion and cascades of magnetic transitions	1
X-ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations	1
New insights into the magnetism and magnetic structure of LuCrO3 perovskite	1
Structural studies of hydrated rare earth nitrates within the stereoatomic model of crystal structures	1
Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG	1
1D and 2D coordination polymers with a new rigid chelating linker: diacetylenedisalicylic acid	1
Crystallography meets orbital-free DFT – two-pronged approach towards chemical bonding characteristics in chemical bonding analysis	1
Synthesis and structural characterization of a new dinuclear platinum(III) complex, [Pt2Cl4(NH3)2{μ-HN=C(O)But}2]	1
π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis	1