Acta Crystallographica Section B-Structural Science Crystal Engineerin

Article	Citations
Structural reasons for the formation of multicomponent products and the influence of high pressure	28
One-dimensional diffuse scattering of 1,3-di(tert-butyl)cyclopentadienyl pentaphosphaferrocene modelled with closed-form expressions	21
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
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb n Bi4Te4S	19
Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO3	18
A new home for studies of crystal growth and characterisation	17
Circumventing a challenging aspect of crystal structure determination from powder diffraction data	17
Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis	15
Low-temperature phase transition and high-pressure phase stability of 1H-pyrazole-1-carboxamidine nitrate	15
Cs4Ca[Si8O19]: a new mixed tetrahedral–octahedral oxosilicate, its topological features and comparison with other interrupted framework silicates	12
A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database	12
Is it possible to obtain a plausible experimental electronic structure without collecting high-order diffraction data?	12
Zharchikhite, AlF(OH)2: a novel structure type related to α-PbO2	12
Synthesis and characterization of an organic–inorganic hybrid crystal: 2[Co(en)3](V4O13)·4H2O	12
Mapping high-pressure crystallography in a structural chemistry landscape	11
New data on the crystal chemistry of the natural two-layer aluminosilicates latiumite and tuscanite	11
Exploring the thermal behaviour of the solvated structures of nifedipine	11
Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.7	11
Magnetic structure of the noncentrosymmetric magnet Sr2MnSi2O7 through irreducible representation and magnetic space group analyses	11
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
SARAh – web representational analysis	9
A new guaninate hydrate K+·C5H4N5O−·H2O: crystal structure from 100 to 300 K in a comparison with 2Na+·C5H3	9
Gladstone–Dale compatibility, electronic polarizability and vibrational spectroscopy of minerals and inorganic compounds with V4+O and V4+O2 vanadyl groups	9
Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions	9

Formation of contact and multiple cyclic cassiterite twins in SnO2-based ceramics co-doped with cobalt and niobium oxides	8
Correlated disorder and crystal structure of β-VOSO4	8
Conformational disorder in quercetin dihydrate revealed from ultrahigh-resolution synchrotron diffraction	8
Morphotropism in fumarolic mineral-related anhydrous sulfates: novel representatives in A + 2 M	8
Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol	8
Properties and interactions – melting point of tribromobenzene isomers	8
Pushing crystallography's frontiers through quantum mechanics	7
The physical space model of the Tsai-type quasicrystal	7
Crystal structure solution and high-temperature thermal expansion in NaZr2(PO4)3-type materials	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
Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe3+-doped single-crystal samples	7
Guidelines for communicating commensurate magnetic structures. A report of the International Union of Crystallography Commission on Magnetic Structures	7
A new topological semimetal candidate: SmMnBi2	6
A rare case of Na/Zn isomorphism in the crystal structure of non-centrosymmetric zincophosphate Na5Zn[Zn(PO4)3]	6
Structure stabilization effect of vacancies and entropy in hexagonal WN	6
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
Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl6] under high pressure	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
Developing orbital-free quantum crystallography: the local potentials and associated partial charge densities	6
The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides	5
Structures and phase transitions in barium sodium niobate tungsten bronze (BNN)	5
Refinement of the crystal structure of fresnoite, Ba2TiSi2O8, from Löhley (Eifel district, Germany); Gladstone–Dale compatibility, electronic polarizability and vibrat	5
Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides	5
Spin-resolved charge density and wavefunction refinements using MOLLYNX: a review	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
X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review	5
How much do molecular shapes matter?	5
The seventh blind test highlights exciting developments in crystal structure prediction	5
Site-occupancy scheme in disordered Ca3RE2(BO3)4: a dependence on rare-earth (RE) ionic radius	5
Solid-state electronegativity of atoms: new approaches	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
(Na,Li)3(Cl,OH)[Cu3OAl(PO4)3]: a first salt-inclusion aluminophosphate oxocuprate with a new type of crystal structure	4
Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates	4
Accurate H-atom parameters for the two polymorphs of L-histidine at 5, 105 and 295 K	4
Detailed analysis of deformation potentials with application in orbital-free density functional theory	4
Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga, In) chalcopyrite compounds	4
Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes. Corrigendum	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
Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study	4
Compressibility of structural modulation waves in the chain compounds BaCoX 2O7 (X = As, P): a powder study	4
Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug	3
Resolving the structure of V3O7·H2O and Mo-substituted V3O7·H2O	3
Crystal structure, XANES and charge distribution investigation of krennerite and sylvanite: analysis of Au—Te and Te—Te bonds in Au1–x Ag	3
Current developments and trends in quantum crystallography	3
A general method for searching for homometric structures	3
A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K+·C5H4N5O−·H2O	3
A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1-methylpiperazinium)·S2O3·H2O versus 1-methylpiperazinediium·S2O	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
A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function	3
Effect of nano-SiC doping on the structure and superconducting properties of Mg(B1–x C x )2	3
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates	3
Structural studies of N-(methoxysalicylidene)-fluoroaniline, N-(methoxysalicylidene)-chloroaniline and N-(methoxysalicylidene)-bromoaniline derivatives	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
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
Czochralski growth of mixed cubic sesquioxide crystals in the ternary system Lu2O3–Sc2O3–Y2O3	3
Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes	3
The effect of hydrostatic compression on the crystal structure of glycinium phosphite	3
Elastic and piezoelectric properties of β-glycine – a quantum crystallography view on intermolecular interactions and a high-pressure phase transition	3
Bromine versus chlorine substituent in breathing crystals of a copper(I) coordination compound with a triazolamine Schiff base	3
A comparison of the isostructural [Co(NH3)5NO2]XNO3 and [Co(NH3)5ONO]XNO3, X = Cl− or Br	3
Investigation of polar crystalline materials containing hydrochlorothiazide: electron density distribution and optical properties	3
Application of the method for visualization of noncovalent interactions in conformational polymorphs of four organic acids	3
Concomitant polymorphs of 2-imino-2H-chromene-3-carboxylic acid amide: experimental and quantum chemical study	3
Crystallization induced by fungi and bacteria	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
Predicting co-crystal structures of N-halide phthalimides with 3,5-dimethylpyridine	2
Can the results of quantum refinement be improved with a continuum-solvation model?	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
Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups	2
Following the guidelines for communicating commensurate magnetic structures: real case examples	2
Computational analysis tools for magnetic structures in the Bilbao Crystallographic Server	2
Structures of Ca5(VO4)3Cl and Ca4.78(1)Na0.22(PO4)3Cl0.78: positions of channel anions and repulsion on the anio	2
Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles	2
Efficient modulation of a barium metal–organic framework using amino acids	2
Oxonium trans-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid	2
From `crystallographic accuracy' to `thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor®)	2
Electronic structure of (MePh3P)2[NiII(bdtCl2)2]·2(CH3)2SO and (MePh3P)[NiIII(bdtCl2)	2
Pressure-induced structural phase transitions in bismuth tungstate Bi2WO6	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
Structural and magnetic properties of β-Li2IrO3 after grazing-angle focused ion beam thinning	2
Computation screening for incorrectly determined cocrystal structures	2
Crystal structure and hyperfine interactions of delafossite (CuFeO2) synthesized hydrothermally	2
The seventh blind test of crystal structure prediction: structure ranking methods	2
Structure of the high-temperature phase of caesium nitrate – the importance of high-resolution data	2
Quo vadis, quantum crystallography?	2
Hydrogen-bond directionality and symmetry in [C(O)NH](N)2P(O)-based structures: a comparison between X-ray crystallography data and neutron-normalized values, and evaluation of reliability	2
Analytical description of nanowires. I. Regular cross sections for zincblende and diamond structures. Corrigendum	2
Learning from approximate periodic symmetry in organic P1 structures	2
Structural and magnetic properties of Y3(GaAlFe)5O12 liquid-phase epitaxy films with low ferromagnetic resonance losses	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
Study on the vertical Bridgman method of melt-grown CsPbBr3 single crystals for nuclear radiation detection	2
Incommensurately modulated crystal structure of α′ (O′3)-type sodium cobalt oxide Na x CoO2 (x ∼ 0.78)	2
A four-dimensional model for the Ba–Ti–O dodecagonal quasicrystal	2
The influence of refinement strategies on the wavefunctions derived from an experiment	2
Bone hierarchical structure: spatial variation across length scales	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
N-Iodosaccharin–pyridine co-crystal system under pressure: experimental evidence of reversible twinning	2
Comparative study of conventional and synchrotron X-ray electron densities on molecular crystals	2
Structural studies of hydrated rare earth nitrates within the stereoatomic model of crystal structures	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
Ferromagnetoelectric phases of hexaferrites: a group-theoretical analysis	1
Structure correlation and dynamics in crystals – a tribute to Hans-Beat Bürgi	1
Crystallography meets orbital-free DFT – two-pronged approach towards chemical bonding characteristics in chemical bonding analysis	1
New insights into the magnetism and magnetic structure of LuCrO3 perovskite	1
Hans-Beat Bürgi in Strasbourg – the story of an encounter	1
Synthesis, chiral crystal structure, and magnetic properties of Ba3Ga2O5Cl2	1
Synthesis and properties of Sr2La2NiW2O12, a new S = 1 triangular lattice magnet	1
Preparation and crystallographic characterization of 1H-tetrazole/NaClO4 energetic cocrystal	1
Obtaining diffuse scattering patterns from computer simulations – a retrospective	1
Exploring new belousovite-related zinc and cadmium alkali sulfate halides: synthesis and structural variability	1
Tailoring the dimensionality of metal complexes via ligand modifications	1
Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors	1
A recapitulation of magnetic space groups and their UNI symbols	1
Atypical phase transition, twinning and ferroelastic domain structure in bis(ethylenediammonium) tetrabromozincate(II) bromide, [NH3(CH2)2NH3]2[Z	1
Pyrite contact twins	1
Competition of interactions and a new high-temperature phase of selenourea	1
Analysis of diffuse scattering in electron diffraction data for the crystal structure determination of Pigment Orange 13, C32H24Cl2N8O2	1
Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG	1
Anion substitution and influence of sulfur on the crystal structures, phase transitions, and electronic properties of mixed TiO2/TiS2 compounds	1
Asymmetric rotations and dimerization driven by normal to modulated phase transition in 4-biphenylcarboxy coupledL-phenylalaninate	1
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	1
Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester	1
Crystal structure and compressibility of magnesium chloride heptahydrate found under high pressure	1
Solid-state multinuclear magnetic resonance and X-ray crystallographic investigation of the phosphorus...iodine halogen bond in a bis(dicyclohexylphenylphosphine)(1,6-diiodoperfluorohexane) cocrystal	1

Structural changes in Rochelle salt on phase transitions revisited in a multi-temperature single-crystal X-ray diffraction study	1
Incommensurate magnetic structure of CrAs at low temperatures and high pressures	1
Engineering the band gap and optical properties of a two-dimensional molybdenum carbon fluoride MXene	1
Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives	1
Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia	1
1D and 2D coordination polymers with a new rigid chelating linker: diacetylenedisalicylic acid	1
Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands	1
Magnetic structures in R 5Pt2In4 (R = Tb–Tm) investigated by neutron powder diffraction	1
Crystal structure of Z-DNA in complex with the polyamine putrescine and potassium cations at ultra-high resolution	1
π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis	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
The classification of 1D `perovskites'	1
Features of the crystal structure and surface of superprotonic conductor caesium hydrogen sulfate phosphate	1
In data we trust: X-ray diffraction experiments for charge density investigations	1
Rearrangements in the multiverse	1
Synthesis and structural characterization of a new dinuclear platinum(III) complex, [Pt2Cl4(NH3)2{μ-HN=C(O)But}2]	1
The bond valence model as a prospective approach: examination of the crystal structures of copper chalcogenides with Cu bond valence excess	1
The varying temperature- and pressure-induced phase transition pathways in hybrid improper ferroelectric Sr3Sn2O7	1
Order–disorder (OD) polytypism of K3FeTe2O8(OH)2(H2O)1+x	1
Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid	1
Effect of synchrotron X-ray radiation damage on phase transitions in coordination polymers at high pressure	1
X-ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations	1
Synthesis, crystal structure and phase transitions of novel hybrid perovskite: bis(1,2-diaminopropane) di-μ-chloro-bis[diaquadichloromanganate(II)] dichloride	1