# Acta crystallographica. Section B, Structural science (Acta Crystallogr B )

Publisher: International Union of Crystallography

## Description

Acta Crystallographica Section B: Structural Science publishes papers in which structure is the primary focus of the work reported. The central themes of Structural Science are the acquisition of structural knowledge from novel experimental observations or from existing data, the correlation of structural knowledge with physico-chemical and other properties, and the application of this knowledge to solve problems in the structural domain. Structural Science has broad chemical coverage, encompassing metals and alloys, inorganics and minerals, metal-organics and purely organic compounds.

• Impact factor
1.80
• 5-year impact
0.00
• Cited half-life
0.00
• Immediacy index
0.73
• Eigenfactor
0.01
• Article influence
0.75
• Website
Acta Crystallographica Section B website
• Other titles
Acta crystallographica
• ISSN
1600-5740
• OCLC
300269793
• Material type
Periodical, Internet resource
• Document type
Internet Resource, Journal / Magazine / Newspaper

## Publisher details

• Pre-print
• Author can archive a pre-print version
• Post-print
• Author can archive a post-print version
• Conditions
• On author's personal web site, an employer's web site/repository, or free public servers in the subject area
• Pre-print must acknowledge submission to journal
• Encouraged to post publishers version (authorised electronic reprint )
• Full bibliographic references to the article and journal
• Other post-print versions can be archived via Paid Option
• Classification
​ green

## Publications in this journal

• ##### Article: Crystalline metal-organic frameworks (MOFs): synthesis, structure and function.
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ABSTRACT: Metal-organic frameworks (MOFs) are a class of hybrid network supramolecular solid materials comprised of organized organic linkers and metal cations. They can display enormously high surface areas with tunable pore size and functionality, and can be used as hosts for a range of guest molecules. Since their discovery, MOFs have experienced widespread exploration for their applications in gas storage, drug delivery and sensing. This article covers general and modern synthetic strategies to prepare MOFs, and discusses their structural diversity and properties with respect to application perspectives.
Acta crystallographica. Section B, Structural science 02/2014; 70(Pt 1):3-10.
• ##### Article: The charge-flipping algorithm in crystallography.
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ABSTRACT: The charge-flipping algorithm (CFA) is a member of the diverse family of dual-space iterative phasing algorithms. These algorithms use alternating modifications in direct and reciprocal space to find a solution to the phase problem. The current state-of-the-art CFA is reviewed and it is put in the context of related dual-space algorithms with relevance for crystallography. The CFA has found applications in many crystallographic problems. The principal applications in various fields are described with sections devoted to routine structure solution, the solution of complex structures from powder diffraction data, the solution of incommensurately modulated crystals and quasicrystals, macromolecular crystallography and single-particle imaging.
Acta crystallographica. Section B, Structural science 02/2013; 69(Pt 1):1-16.
• ##### Article: On the shortest B(III)-O bonds.
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ABSTRACT: For the crystal structures of oxoborates, the value of ∼ 1.2 Å can be regarded as the lower physical limit for B(III)-O bond lengths. The oxoborate crystal structures with B(III)-O bond lengths shorter than ∼ 1.2 Å have been found to be either doubtful or clearly erroneous.
Acta crystallographica. Section B, Structural science 02/2013; 69(Pt 1):86-9.
• ##### Article: Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by Venus fly trap' geometric parameters.
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ABSTRACT: A range of single-crystal structures of the type [Pd(cod)(LL'-Bid)]A, where LL'-Bid = acetylacetonato (acac), thenoyltrifluoroactetonato (thtfac) and hexafluoroacetylacetonato (hfacac), and A = tetrafluoroborate (BF(4)(-)) and hexafluorophosphate (PF(6)(-)), are reported. The complexes [Pd(cod)(acac)]PF(6) (I), [Pd(cod)(thtfac)]PF(6) (III), [Pd(cod)(thtfac)]BF(4) (IV) and [Pd(cod)(hfacac)]PF(6) (V) are isostructural in the monoclinic space group P2(1)/c. The influence of the variation of the β-diketonato-type ligands on the coordination geometry of cis,cis-1,5-cycloocta-1,5-diene (cod) was investigated and found that no significant changes to the Pd-C and C=C bond distances were observed. The Venus fly trap' parameters vary by 7.8° for the jaw' angle (ψ), while the bite' angle (χ) remains virtually constant.
Acta crystallographica. Section B, Structural science 02/2013; 69(Pt 1):36-42.
• ##### Article: Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn(II) complexes.
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ABSTRACT: The synthesis and characterization of a series of halogen-substituted pseudoterpyridine Zn(II) homoleptic mononuclear complexes, based on ligands L(11)-L(44) [2,6-pyridinedicarboxaldehydebis(p-R-phenylimines), R = F, Cl, Br, I] are reported. Neither of the structures contain relatively strong classical hydrogen bonds (OH...O, NH...O, OH...N, NH...N) and the structure packing is thus determined by a subtle interplay of weaker interactions. Isostructurality of the four halogen analogues is very rare, and in this study -Br, -Cl and -F are found to be isostructural in different degrees, whereas -I is not. Interestingly, although it is closely isostructural to the -Cl and -Br compounds, the F analogue is shown not to form F...O bonds, while the Cl and the Br analogues do form Hal...O bonds. This raises an important question on the role of Hal...O bonds in the structuration of the crystal packing, particularly the stabilization effect. Similarly, while the CH...Hal interaction seems to give one-dimensional cohesion in the -Cl and -Br analogues, this feature is absent in the -F analogue, despite its close isostructurality. CH...O interactions appear to dominate to a first degree the cohesion between the anionic trifluoromethanesulfonate network and the cationic Zn-pyridinedicarboxaldehydebis(p-R-phenylimines) network. The analysis of these interactions is corroborated by reduced density gradient calculations based on promolecular densities.
Acta crystallographica. Section B, Structural science 02/2013; 69(Pt 1):43-54.
• ##### Article: Structural and electronic aspects of hydrogen bonding in two polymorphs of butylene-N,N'-bis(O,O'-diarylphosphoramidate).
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ABSTRACT: The bisphosphoramidate (C(6)H(5)O)(2)P(O)NH(CH(2))(4)NHP(O)(OC(6)H(5))(2) crystallizes in two polymorphs, one (ndl) with a needle habit from tetrahydrofuran (THF)/ethanol and another (prm) which forms prisms from H(2)O/ethanol. The molecules in the two forms differ from each other in some torsion angles and the orientation of the diaminobutane bridge, although the differences between the similar bond lengths are not significant for the two polymorphs. The geometry optimizations at the B3LYP/6-31+G* level for isolated molecules show that the two conformers which exist in the crystalline state also represent local gas-phase energy minima. The decrease in the N-H distance from the optimized to the crystal structures has been described in terms of the decrease in electron density (ρ) at the bond-critical point (b.c.p.) of the N-H bond path when the molecule participates in hydrogen bonding, comparing the results of atoms-in-molecules (AIM) and natural bond orbital (NBO) analyses for fully optimized structures ndl and prm with their hydrogen-bonded model clusters.
Acta crystallographica. Section B, Structural science 02/2013; 69(Pt 1):55-61.
• ##### Article: The role of the coordination defect (CD) in the structures of anion-deficient, fluorite-related compounds.
[hide abstract]
ABSTRACT: The various superstructure phases that occur with the anion-deficient compositions of binary oxides MO(2 - x) with the fluorite structure as parent are explored here in terms of the original coordination defect' (or CD) concept in which each vacant oxygen site, □, is coordinated' by six O atoms thereby creating the octahedral structure-determining' entity [M(3.5)□O(6)]. It emerges that the structure and composition of each anion-deficient (polymorph) phase can be described in terms of crystallographic motifs' which comprise sets of parallel coplanar polygons based on ½〈210〉(F) and ½〈111〉(F) CD linkages.
Acta crystallographica. Section B, Structural science 02/2013; 69(Pt 1):17-29.
• ##### Article: Thermodynamic and structural relationships between the two polymorphs of 1,3-dimethylurea.
[hide abstract]
ABSTRACT: The title compound exists as polymorph (I), Fdd2 with Z = 8 [Pérez-Folch et al. (1997). J. Chem. Cryst. 27, 367-369; Marsh (2004). Acta Cryst. B60, 252-253], and as polymorph (II), P2(1)2(1)2 with Z = 2 [Martins et al. (2009). J. Phys. Chem. A, 113, 5998-6003]. We have redetermined both structures at somewhat lower temperatures [(I) at 180 K rather than room temperature; (II) at 100 K rather than 150 K]. For polymorph (I) the space group Fdd2 is confirmed rather than the original choice of Cc. The molecular structures of both polymorphs are essentially identical, with exact crystallographic twofold symmetry, approximate C(2v) symmetry, and a trans orientation of the H-N-C=O moiety. In both polymorphs the molecules associate into chains of rings with graph set C(4)[R(2)(1)(6)] via bifurcated hydrogen-bond systems C(N-H)(2)...O=C. In the polar structure (I) the chains are necessarily all parallel, whereas in (II) equal numbers of parallel and antiparallel chains are present. Further physical investigations [differential scanning calorimetry (DSC), powder investigations, solvent-induced phase conversions] were undertaken: these showed: (i) that the commercially available compound consists predominantly of polymorph (II), which on heating transforms into polymorph (I) by an endothermic reaction, so that both polymorphs are related by enantiotropism; (ii) that polymorph (I) represents the more stable modification at room temperature, where polymorph (II) is metastable, with the thermodynamic transition temperature lying somewhere between 253 K and room temperature. An apparent third polymorph, consisting of fibrous needles, was shown by powder diffraction to consist of a mixture of polymorphs (I) and (II).
Acta crystallographica. Section B, Structural science 02/2013; 69(Pt 1):70-6.
• ##### Article: Entry point into new trimeric and tetrameric imide-based macrocyclic esters derived from isophthaloyl dichloride and methyl 6-aminonicotinate.
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ABSTRACT: The one-step reaction of isophthaloyl dichloride with the 2-aminopyridine derivative (methyl 6-aminonicotinate) yields (i) a trimer-based macrocycle (EsIO)(3) and (ii) a tetramer-based macrocycle (EsIO)(4) in modest isolated synthetic yields (total of 25%), together with (iii) longer open-chain oligomers. The macrocyclization relies on the semi-flexible imide hinge formed by reaction of the 2-amino(pyridine) functional group with two acyl chloride functional groups. The determining factors in macrocycle synthesis are: (a) imide formation using the heteroaromatic ortho-N functionality; (b) the inherent ability of the imide to twist by 85-115° from planarity (as measured by the CO...CO imide torsion angles), thereby providing a hinge for macrocyclic ring closure or potentially (non)helical assembly in oligomer/polymer formation; (c) the conformational flexibility of the isophthaloyl group with meta-related carbonyl groups to twist and adopt either syn or anti conformations, although the syn conformation is observed structurally for all isophthaloyl groups in both (EsIO)(3) (trezimide) and (EsIO)(4) (tennimide) macrocycles.
Acta crystallographica. Section B, Structural science 02/2013; 69(Pt 1):62-9.
• ##### Article: A high-pressure polymorph of chlorpropamide formed on hydrostatic compression of the α-form in saturated ethanol solution.
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ABSTRACT: The crystal structure of the high-pressure polymorph (α') of an antidiabetic drug, chlorpropamide [4-chloro-N-(propylaminocarbonyl)benzenesulfonamide, C(10)H(13)ClN(2)O(3)S], which is formed at ∼ 2.8 GPa from the α-polymorph (P2(1)2(1)2(1)) on hydrostatic compression in saturated ethanol solution, has been determined. As a result of the phase transition, the a, c and α parameters change jumpwise, whereas the changes in b parameter are continuous through the phase transition point. The high-pressure form is monoclinic (P2(1)11) and has Z' equal to 2, the two independent molecules differing in their conformations. The hydrogen bonds expand slightly in the high-pressure polymorph after the transition, and this expansion is interrelated with the changes in molecular conformations enabling a denser packing. The transition is reversible, but the crystal quality deteriorates as a result of multiple compression-decompression cycles, and a pseudomerohedral twinning accompanies the transformation.
Acta crystallographica. Section B, Structural science 02/2013; 69(Pt 1):77-85.
• ##### Article: Cl-OH ion-exchanging process in chlorapatite (Ca5 (PO4) 3Clx (OH) 1-x)-a deep insight
Acta crystallographica. Section B, Structural science 01/2013; 68(5):467.
• ##### Article: Structural transformation of Sb-based high-speed phase-change material.
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ABSTRACT: The crystal structure of a phase-change recording material (the compound Ag(3.4)In(3.7)Sb(76.4)Te(16.5)) enclosed in a vacuum capillary tube was investigated at various temperatures in a heating process using a large Debye-Scherrer camera installed in BL02B2 at SPring-8. The amorphous phase of this material turns into a crystalline phase at around 416 K; this crystalline phase has an A7-type structure with atoms of Ag, In, Sb or Te randomly occupying the 6c site in the space group. This structure was maintained up to around 545 K as a single phase, although thermal expansion of the crystal lattice was observed. However, above this temperature, phase separation into AgInTe(2) and Sb-Te transpired. The first fragment, AgInTe(2), reliably maintained its crystal structure up to the melting temperature. On the other hand, the atomic configuration of the Sb-Te gradually varied with increasing temperature. This gradual structural transformation can be described as a continuous growth of the modulation period γ.
Acta crystallographica. Section B, Structural science 12/2012; 68(Pt 6):559-70.
• ##### Article: Hydrothermal synthesis and crystal structure of novel bis(6-carboxypyridine-2-carboxylato-κ(3)O(2),N,O(6))nickel(II) trihydrate, Ni(Hpydc)(2)·3H(2)O.
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ABSTRACT: The synthesis and crystal structure of the compound bis(6-carboxypyridine-2-carboxylato-κ(3)O(2),N,O(6))nickel(II) trihydrate, Ni(Hpydc)(2)·3H(2)O, with a supramolecular network is reported (H(2)pydc is pyridine-2,6-dicarboxylic acid). The compound has been prepared by hydrothermal methods. The crystal structure has been solved by direct methods using single-crystal X-ray diffraction data collected at 293 K and refined by full-matrix least-squares procedures to a final R value of 0.0323 for 2779 observed reflections. The compound has distorted octahedral geometry around the metal centre. The complex contains two identical singly ionized ligand molecules. The nickel(II) is bonded to four O atoms and two N atoms from the tridentate ligand molecules, which are nearly perpendicular to each other. Hydrogen-bonded interactions create a three-dimensional supramolecular porous network. The supramolecular structure accounts for the porous structure of the compound as is evident from the Brunauer, Emmett & Teller (BET) surface area of 80 m(2) g(-1). Thermal degradation of the compound shows that lattice water molecules give stability to the crystal structure.
Acta crystallographica. Section B, Structural science 12/2012; 68(Pt 6):619-24.
• ##### Article: Mode-crystallography analysis and magnetic structures of SrLnFeRuO(6) (Ln = La, Pr, Nd) disordered perovskites.
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ABSTRACT: The crystal and magnetic structures of SrLnFeRuO(6) (Ln = La, Pr, Nd) double perovskites have been investigated. All compounds crystallize with an orthorhombic Pbnm structure at room temperature. These materials show complete chemical disorder of Fe and Ru cations for all compounds. The distortion of the structure, relative to the ideal cubic perovskite, has been decomposed into distortion modes. It has been found that the primary modes of the distortion are octahedral tilting modes: R(+)(4) and M(+)(3). The crystal structure of SrPrFeRuO(6) has been studied from room temperature up to 1200 K by neutron powder diffraction. There is a structural phase transition from orthorhombic (space group Pbnm) to trigonal (space group R\bar{3}c) at T = 1075 K. According to group theory no second-order transition is possible between these symmetries. Magnetic ordering for all the compounds is described by the magnetic propagation vector (0,0,0). SrPrFeRuO(6) shows ferrimagnetic order below ca 475 K, while SrLaFeRuO(6) (below ca 450 K) and SrNdFeRuO(6) (below ca 430 K) exhibit canted-antiferromagnetic order. The magnetic moments at low temperatures are m(Fe/Ru) = 1.88 (3)μ(B) for SrLaFeRuO(6) (2 K), m(Pr) = 0.46 (4)μ(B) and m(Fe/Ru) = 2.24μ(B) for SrPrFeRuO(6) (2 K), and m(Fe/Ru) = 1.92μ(B) for SrNdFeRuO(6) (10 K).
Acta crystallographica. Section B, Structural science 12/2012; 68(Pt 6):590-601.
• ##### Article: Structures from MnX(2) and proline: isomorphous racemic compounds and a series of chiral non-isomorphous chain polymers.
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ABSTRACT: Reactions of manganese(II) chloride, bromide and iodide with proline as an enantiopure and racemic ligand result in six crystalline solids for which diffraction experiments have been performed at 100 K. For two of these compounds, crystal structures at ambient temperature had been reported previously. The most surprising outcome of our systematic comparison lies in the role of chirality: with enantiopure proline three different coordination polymers have been obtained, whereas racemic proline yields isomorphous mononuclear complexes under the same reaction conditions.
Acta crystallographica. Section B, Structural science 12/2012; 68(Pt 6):610-8.
• ##### Article: Charge-density distribution in potassium dihydrogen phosphoglycolate - a comparison of phosphate and phosphonate groups.
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ABSTRACT: Analysis of the experimental and theoretical charge-density distribution in potassium dihydrogen phosphoglycolate has been performed. The P-O bonds in the phosphate group are more polarized and the P atom is more positively charged than in phosphonate groups. The P-O bonds belong to a transit closed-shell (or polar covalent) class, while the ester C-O bond is a covalent (or shared-shell) bond. The coordination of potassium exerts a small effect on the phosphate group, whereas more pronounced changes, e.g. concerning the ellipticities of the C-O bonds, may be observed. The profiles of Laplacians and ellipticities give more insight in the polarization of the bonds.
Acta crystallographica. Section B, Structural science 12/2012; 68(Pt 6):625-35.
• ##### Article: The first report of the crystal structure of non-solvated μ-oxo boron subphthalocyanine and the crystal structures of two solvated forms.
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ABSTRACT: The first instance of the solvent-free X-ray determined single-crystal structure of the oxygen-bridged boron subphthalocyanine dimer [μ-oxo-(BsubPc)(2), C(48)H(24)B(2)N(12)O] is reported. Single crystals obtained by train sublimation were found to have μ-oxo-(BsubPc)(2) organized into a C2/c space group. The crystal structure obtained by sublimation is of particular interest as it is highly symmetric and also of notably high density when compared with other BsubPc crystals. The acquisition of this crystal structure came about from the direct chemical synthesis of μ-oxo-(BsubPc)(2) followed by a work-up which culminated in obtaining the single crystals by sublimation. Several methods for the direct chemical synthesis of μ-oxo-(BsubPc)(2) were also investigated each using dichlorobenzene as the solvent. On standing, these reaction mixtures produced a crystal of the dichlorobenzene (DCB) solvate of μ-oxo-(BsubPc)(2) [μ-oxo-(BsubPc)(2)·2DCB]. It is also reported that the conversion of bromo-boron subphthalocyanine (Br-BsubPc) to μ-oxo-(BsubPc)(2) happens on train sublimation which resulted in the acquisition of a partially hydrated crystal [μ-oxo-(BsubPc)(2)·0.25H(2)O].
Acta crystallographica. Section B, Structural science 12/2012; 68(Pt 6):636-45.
• ##### Article: The polymorphs of ROY: application of a systematic crystal structure prediction technique.
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ABSTRACT: We investigate the ability of current ab initio crystal structure prediction techniques to identify the polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile, also known as ROY because of the red, orange and yellow colours of its polymorphs. We use a methodology combining the generation of a large number of structures based on a computationally inexpensive model using the CrystalPredictor global search algorithm, and the further minimization of the most promising of these structures using the CrystalOptimizer local minimization algorithm which employs an accurate, yet efficiently constructed, model based on isolated-molecule quantum-mechanical calculations. We demonstrate that this approach successfully predicts the seven experimentally resolved structures of ROY as lattice-energy minima, with five of these structures being within the 12 lowest energy structures predicted. Some of the other low-energy structures identified are likely candidates for the still unresolved polymorphs of this molecule. The relative stability of the predicted structures only partially matches that of the experimentally resolved polymorphs. The worst case is that of polymorph ON, whose relative energy with respect to Y is overestimated by 6.65 kJ mol(-1). This highlights the need for further developments in the accuracy of the energy calculations.
Acta crystallographica. Section B, Structural science 12/2012; 68(Pt 6):677-85.

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