Acta Crystallographica Section B-Structural Science Crystal Engineerin

Article	Citations
A half-salamo-based pyridine-containing ligand and its novel NiII complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirsh	42
Czochralski growth of mixed cubic sesquioxide crystals in the ternary system Lu2O3–Sc2O3–Y2O3	26
Single crystals of ferroelectric lithium niobate–tantalate LiNb1–x Ta x	23
A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction	22
Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr2CO4	19
Flux growth, structure refinement and Mössbauer studies of Fe1– x	17
Developing orbital-free quantum crystallography: the local potentials and associated partial charge densities	16
A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database	16
A novel energetic cocrystal composed of CL-20 and 1-methyl-2,4,5-trinitroimidazole with high energy and low sensitivity	15
X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review	14
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles	14
Seven new metal–organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties	13
Bone hierarchical structure: spatial variation across length scales	12
X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrate	11
Phase transition in an organic ferroelectric: glycinium phosphite, with and without X-ray radiation damage	11
Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction	11
Polymorphism and surface diversity arising from stress-induced transformations – the case of multicomponent forms of carbamazepine	10
Anion substitution and influence of sulfur on the crystal structures, phase transitions, and electronic properties of mixed TiO2/TiS2 compounds	10
X-ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations	9
Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective	9
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	9
Synthesis, crystal growth, characterization and DFT investigation of a nonlinear optically active cuminaldehyde derivative hydrazone	9
Fine details of crystal structure and atomic vibrations in YbB12with a metal–insulator transition	9
The classification of 1D `perovskites'	9
The role of local heteropolyhedral substitutions in the stoichiometry, topological characteristics and ion-migration paths in the eudialyte-related structures: a quantitative analysis	9

X-ray diffraction study of the atomic interactions, anharmonic displacements and inner-crystal field in orthorhombic KNbO3	9
Pressure-induced Pb–Pb bonding and phase transition in Pb2SnO4	9
On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuri	9
The tetrel bonding role in supramolecular aggregation of lead(II) acetate and a thiosemicarbazide derivative	8
Crystal design by CH...N and N...N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds	8
X-ray diffraction and Mössbauer spectroscopy study of oxoborate azoproite (Mg,Fe2+)2(Fe3+,Ti,Mg,Al)O2(BO3): an in situ temperature-depende	8
Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li6La3ZrTaO12: an in situ temperature-dependence investigation (2.5 ≤	8
Fast crystal growth of amorphous nimesulide: implication of surface effects	8
AB-stacked nanosheet-based hexagonal boron nitride	8
HAR, TAAM and BODD refinements of model crystal structures using Cu Kα and Mo Kα X-ray diffraction data	8
Self-assembling of three rare structurally various homomultinuclear CuII complexes derived from a bis(salamo)-based multioxime ligand	7
Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions	7
Polytypism in mcalpineite: a study of natural and synthetic Cu3TeO6	7
Crystal structure of bismuth-containing NdFe3(BO3)4 in the temperature range 20–500 K	7
The influence of refinement strategies on the wavefunctions derived from an experiment	7
A new linear phenyloxazole–benzothiadiazole luminophore: crystal growth, structure and fluorescence properties	7
Structures and phase transitions in barium sodium niobate tungsten bronze (BNN)	6
Charge density analysis of abiraterone acetate	6
A general model for the crystal structure of orthorhombic martensite in Ti alloys	6
Preliminary observations of the interplay of radiation damage with spin crossover	6
Effect of synchrotron X-ray radiation damage on phase transitions in coordination polymers at high pressure	6
Thermal expansion and phase transformation in the rare earth di-titanate (R2Ti2O7) system	6
Revisiting stacking interactions in tetrathiafulvalene and selected derivatives using tight-binding quantum chemical calculations and local coupled-cluster method	6
Structure of boehmite-derived γ-alumina and its transformation mechanism revealed by electron crystallography	6
Remarks on X-ray constrained/restrained wavefunction fitting	6
Kilobytes of kilopascals: high-pressure depositions of the Cambridge Structural Database	5
Crystal structure, absolute configuration and characteristic temperatures of SmFe3(BO3)4 in the temperature range 11–400 K	5
High-pressure and environment effects in selenourea and its labile crystal field around molecules	5
π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis	5
Dynamics and disorder: on the stability of pyrazinamide polymorphs	5
Cation distribution in Cu2ZnSnSe4, Cu2FeSnS4and Cu2ZnSiSe4by multiple-edge anomalous diffraction	5
Solid-state electronegativity of atoms: new approaches	5
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	5
Positron lifetime spectroscopy of defect structures in Cd1–x Zn x Te mixed crystals grown by vertical Bridg	5
The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene	4
Analytical description of nanowires. I. Regular cross sections for zincblende and diamond structures. Corrigendum	4
A cocrystal of L-ascorbic acid with picolinic acid: the role of O—H...O, N—H...O and C—H...O hydrogen bonds and L-ascorbic acid conformation in structure stabilization	4
Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia	4
K(Na,K)Na2[Cu2(SO4)4]: a new highly porous anhydrous sulfate and evaluation of possible ion migration pathways	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
The crystal structure of Cu2GeSe3 and the structure-types of the I2-IV-VI3 family of semiconducting compounds	4
Crystal structures	4
Clarification of the ordering of intercalated Fe atoms in Fe x TiS2 and its effect on the magnetic properties	4
Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)	4
Structure of lithium tellurite and vanadium lithium tellurite glasses by high-energy X-ray and neutron diffraction	4
Interpreting the different emissive properties of cyclic triimidazole-based CuI and AgI coordination polymers: a QTAIM and IQA study	4
Polymorphism, polytypism and modular aspect of compounds with the general formula A 2 M 3(TO4	4
Site-occupancy scheme in disordered Ca3RE2(BO3)4: a dependence on rare-earth (RE) ionic radius	4
Comparative study of conventional and synchrotron X-ray electron densities on molecular crystals	4
Two conformational polymorphs of 4-methylhippuric acid	4

Analysis of diffuse scattering in electron diffraction data for the crystal structure determination of Pigment Orange 13, C32H24Cl2N8O2	4
Structure–property relationships of molecular shape and orientation with compression and expansion of xylitol	4
Dynamic simulation of orientational disorder in organic crystals: methyl groups, trifluoromethyl groups and whole molecules	4
Single crystal X-ray structure determination and temperature-dependent structural studies of the smectogenic compound 7OS5	4
Low-temperature phase transition and high-pressure phase stability of 1H-pyrazole-1-carboxamidine nitrate	3
A new look at two polymorphic crystal structures of dibenzoylmethane: relationship between the crystal packing and the hydrogen atom position revealed by quantum chemistry and quantum crystallography	3
Accurate H-atom parameters for the two polymorphs of L-histidine at 5, 105 and 295 K	3
Preparation of polyethylene oxide single crystals via liquid gating technology and morphology design strategy	3
Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material	3
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates	3
Crystal structure of Z-DNA in complex with the polyamine putrescine and potassium cations at ultra-high resolution	3
Study on the structural phase transitions in NaSICON-type compounds using Ag3Sc2(PO4)3 as a model system	3
Deformation of polyiodides in Cs2I8 crystals at high pressure	3
Structural properties of defective (CH3NH3)2Cu(Cl1–x Br x )4 co	3
Crystal structure, hydrogen bonds and thermal transformations of superprotonic conductor Cs6(SO4)3(H3PO4)4	3
Size-dependent strain in fivefold twins of gold	3
Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis	3
Properties and interactions – melting point of tribromobenzene isomers	3
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 p	3
Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy	3
The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides	3
Mg(H2O)2[TeO2(OH)4]: a polytypic structure with a two-mode disordered stacking arrangement	3
Conductivity, its anisotropy and changes as a manifestation of the features of the atomic and real structures of superprotonic [K1–x (NH4)	3
Jack David Dunitz (1923–2021) and chemical crystallography	3
Crystal structure and enantiomeric layer disorder of a copper(I) nitrate π-coordination compound	3
The effect of hydrostatic compression on the crystal structure of glycinium phosphite	3
Refinement of the crystal structure of fresnoite, Ba2TiSi2O8, from Löhley (Eifel district, Germany); Gladstone–Dale compatibility, electronic polarizability and vibrat	3
Synthesis and investigation of the thermal properties of [Co(NH3)6][Co(C2O4)3]·3H2O and [Ir(NH3)6][Ir(C2	3
Revisiting the antiferromagnetic structure of Tb14Ag51: the importance of distinguishing alternative symmetries for a multidimensional order parameter	3
Crystal structure refinement, low- and high-temperature X-ray diffraction and Mössbauer spectroscopy study of the oxoborate ludwigite from the Iten'yurginskoe deposit	3
Oxonium trans-bis(oxalato)rhodate and related sodium salts: a rare example of crystalline complex acid	3
Synthesis and structural characterization of a new dinuclear platinum(III) complex, [Pt2Cl4(NH3)2{μ-HN=C(O)But}2]	3
Defects in hafnium-doped lutetium oxide and the corresponding electron traps: a meta-generalized gradient approximation study	2
Ferromagnetoelectric phases of hexaferrites: a group-theoretical analysis	2
Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors	2
A general method for searching for homometric structures	2
Crystal structure and magnetic properties of the layered hybrid organic–inorganic compounds M 2(OH)2(C14H8O4) (M	2
Structural effects of halogen bonding in iodochalcones	2
Obtaining diffuse scattering patterns from computer simulations – a retrospective	2
Resolving the structure of V3O7·H2O and Mo-substituted V3O7·H2O	2
Synthesis, crystal structure and phase transitions of novel hybrid perovskite: bis(1,2-diaminopropane) di-μ-chloro-bis[diaquadichloromanganate(II)] dichloride	2
Comparison of the temperature- and pressure-dependent behavior of the crystal structure of CrAs	2
The bond valence model as a prospective approach: examination of the crystal structures of copper chalcogenides with Cu bond valence excess	2
Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments	2
A first-order phase transition in Blatter's radical at high pressure	2
A topological approach to reconstructive solid-state transformations and its application for generation of new carbon allotropes	2
Incommensurate structures and radiation damage in Rb2V3O8 and K2V3O8 mixed-valence vanadate fresnoites	2
Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester	2
Analytic description of nanowires II: morphing of regular cross sections for zincblende- and diamond-structures to match arbitrary shapes	2
Size effect of the guest cation on the AlO4framework in aluminate sodalite-type oxidesM8[Al12O24](SO4)2(M = Sr2+	2
Crystal structure and hyperfine interactions of delafossite (CuFeO2) synthesized hydrothermally	2
Interplay of thermal diffuse scattering and correlated compositional disorder in KCl1–x Br x	2
Polymorphism in Molecular Crystals. Second Edition. By Joel Bernstein. Oxford University Press, 2020, Pp. 608, Hardcover. Price GBP 85.00. ISBN 9780199655441	2
Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug	2
Modelling the structural variation of quartz and germanium dioxide with temperature by means of transformed crystallographic data	2
The first bismuth borate oxyiodide, Bi4BO7I: commensurate or incommensurate?	2
Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering	2
N-Iodosaccharin–pyridine co-crystal system under pressure: experimental evidence of reversible twinning	2
2/1 and 1/1 cubic approximants in the ternary R-Cd-Mg (R = Y, Er) systems	2
Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11H-pyrido[2,1-b]quinazolin-11-ones	2
Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals	2
Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol	2
Polytypism of Ln(SeO3)(HSeO3)·2H2O compounds: synthesis and crystal structure of the first monoclinic modification of Nd(SeO3)(HSeO3)·2H2	2
Metastable disordered phase in flash-frozen Prussian Blue analogues	2
The need for a new generation of substructure searching software	2
Application of the method for visualization of noncovalent interactions in conformational polymorphs of four organic acids	2
Structure of 1,6-anhydro-β-D-glucopyranose in plastic crystal, orientational glass, liquid and ordinary glass forms: molecular modeling and X-ray diffraction studies	2
Effect of disordered imidazole substructure on proton dynamics in imidazolium malonic acid salt	2
Spin-resolved charge density and wavefunction refinements using MOLLYNX: a review	2
Solid-state versatility in tranexamic acid drug: structural and thermal behavior of new salts and cocrystals	2
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	2
Circumventing a challenging aspect of crystal structure determination from powder diffraction data	2
Concomitance of octamolybdate isomers in metastable crystal structures isolated using homoleptic CoII/CoIII complexes as structure-directing templates	2
The crystal structure and thermal decomposition kinetics of cis-hexanitrostilbene	2
Crystal structure or chemical composition of salt–sugar-based metal–organic frameworks: what are the nonlinear optical properties due to?	2
Impact of synchrotron X-ray radiation damage on a molecular ferroelectric crystal	2
A new guaninate hydrate K+·C5H4N5O−·H2O: crystal structure from 100 to 300 K in a comparison with 2Na+·C5H3	2
Pervasive approximate periodic symmetry in organic P1 structures	2
Synthesis and structure of two noveltrans-platinum complexes	1
Powder X-ray diffraction as a powerful tool to exploit in organic electronics: shedding light on the first N,N′,N′′-trialkyldiindolocarbazole	1

A modulated structure derived from the XA-type Mn2RuSn Heusler compound	1
As predicted and more: modulated channel occupation in YZn5+x	1
Lattice response to the radiation damage of molecular crystals: radiation-induced versus thermal expansivity	1
Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates	1
Crystal structure of the uranyl arsenate mineral hügelite, Pb2(UO2)3O2(AsO4)2(H2O)5, revisited: a correct unit c	1
Meta-generalized gradient approximation time-dependent density functional theory study of electron trapping in Hf- and Zr-doped lutetium oxide: influencing the oxygen vacancy	1
The role of hydrogen bonding in the incommensurate modulation of myo-inositol camphor ketal	1
A new home for studies of crystal growth and characterisation	1
The physical space model of the Tsai-type quasicrystal	1
Efficient modulation of a barium metal–organic framework using amino acids	1
Natural Quasicrystals: The Solar System's Hidden Secrets. By Luca Bindi. Springer Briefs in Crystallography, Vol. 1, Springer, 2020, x+89 pp. Softcover. Price EUR 51.99. ISBN 978-3-030-45676-4	1
A high-pressure single-crystal X-ray diffraction study of potassium guaninate hydrate, K+·C5H4N5O−·H2O	1
Guidelines for communicating commensurate magnetic structures. A report of the International Union of Crystallography Commission on Magnetic Structures	1
Formation and crystallization of TiO2nanostructures on various surfaces	1
Comment on the article Properties and interactions – melting point of tribromobenzene isomers	1
Insights into isostructural and non-isostructural crystals of esters of oleanolic acid and its 11-oxo derivatives	1
Asymmetric rotations and dimerization driven by normal to modulated phase transition in 4-biphenylcarboxy coupledL-phenylalaninate	1
Exploring the thermal behaviour of the solvated structures of nifedipine	1
Polymorphism of dimethylaminoborane N(CH3)2-BH2	1
Polymorphs of phenazine hexacyanoferrate(II) hydrate: supramolecular isomerism in a 2D hydrogen-bonded network	1
Mesocrystalline structure and mechanical properties of biogenic calcite from sea urchin spine	1
Unusual thermal expansion in organic molecular crystals: a rare phenomenon	1
A comparison of the isostructural [Co(NH3)5NO2]XNO3 and [Co(NH3)5ONO]XNO3, X = Cl− or Br	1
Can the results of quantum refinement be improved with a continuum-solvation model?	1
Distorted Te nets in the modulated crystal structures ofRETe1.94(1)(RE= La, Pr, Nd)	1
Structural reasons for the formation of multicomponent products and the influence of high pressure	1
Structure stabilization effect of vacancies and entropy in hexagonal WN	1
Experimental charge density and topological analysis of tetraaquabis(hydrogenmaleato)nickel(II): a comparison with Hirshfeld atom refinement	1
Evolution of microstructure and crystallographic texture throughout the rolling process of AA3104	1
Tailoring the dimensionality of metal complexes via ligand modifications	1
Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl6] under high pressure	1
FOX-7 high-energy-density material: thermal expansion and phase transitions revisited	1
3D electron diffraction analysis of a novel, mechanochemically synthesized supramolecular organic framework based on tetrakis-4-(4-pyridyl)phenylmethane	1
Structural insight into the cooperativity of spin crossover compounds	1
Arsenic(III) oxide intercalate with ammonium chloride: crystal structure revision and thermal characterization	1
N-Representable one-electron reduced density matrices reconstruction at non-zero temperatures	1
Synthesis, chiral crystal structure, and magnetic properties of Ba3Ga2O5Cl2	1
Morphotropism in fumarolic mineral-related anhydrous sulfates: novel representatives in A + 2 M	1
Mapping high-pressure crystallography in a structural chemistry landscape	1
Role of lone-pair electron localization in temperature-induced phase transitions in mimetite	1
Structure and stability of γ1-AuZn2.1: a γ-brass-related complex phase in the Au–Zn System	1
A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function	1
A rod- and tessellation-based comparative analysis of polymorphic and structurally-invariant molecular crystals: application to sulfathiazole and 2-benzyl-5-benzylidenecyclopentanones	1
Investigation of polar crystalline materials containing hydrochlorothiazide: electron density distribution and optical properties	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
New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations	1
Electron traps and energy storage: modeling a bright path to the future	1
Detailed analysis of deformation potentials with application in orbital-free density functional theory	1
Structural studies of N-(methoxysalicylidene)-fluoroaniline, N-(methoxysalicylidene)-chloroaniline and N-(methoxysalicylidene)-bromoaniline derivatives	1
Proton tautomerism in 5-dimethylaminomethylidene-4-(o-,m-,p-hydroxyphenyl)amino-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies	1
Polymorphic transition due to grinding: the case of 3-[1-(tert-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid	1
A new ternary derivative of the Laves phases in the Mg–Co–Ga system	1
The study of mineral behavior at low and high temperatures and their properties using a combination of different methods has not become routine yet	1
The potential of dispersion-corrected density functional theory calculations for distinguishing between salts and cocrystals	1
Crystal structures and dielectric properties of 4,4′-dimethyl-6,6′-dichlorothioindigo (Pigment Red 181)	1
Phase transitions and (p–T–X) behaviour of centrosymmetric perovskites: modelling with transformed crystallographic data	1
A new topological semimetal candidate: SmMnBi2	1
Pyrite contact twins	1
Understanding distortions of inorganic substructures in chloridobismuthates(III)	1
A drug–drug cocrystal and a co-amorphous form, prepared from honokiol and ligustrazine, inspired by Chinese patent medicine	1
Synthesis and structure of high-purity BaCe0.25Mn0.75O3: an improved material for thermochemical water splitting	1
Correlated disorder and crystal structure of β-VOSO4	1
Low-temperature phase transition and magnetic properties of K3YbSi2O7	1
Synthesis, structural and electrochemical properties of a new family of amino-acid-based coordination complexes	1
Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction	1
Zharchikhite, AlF(OH)2: a novel structure type related to α-PbO2	1