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

Publisher: International Union of Crystallography

## Journal 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 Rankings

2015 Impact Factor Available summer 2015 2.095 2.175 2.286 1.829 1.801 2.341 2.163 2.172 1.91 5.418 3.643 2.026 1.955 1.734 1.7 1.612 1.463 1.612 1.339 1.507 1.774 1.802

## Impact factor over time

Impact factor
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Year

5-year impact 0.00 0.00 0.73 0.01 0.75 Acta Crystallographica Section B website Acta crystallographica 1600-5740 300269793 Periodical, Internet resource Internet Resource, Journal / Magazine / Newspaper

## Publisher details

• Pre-print
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• Author can archive a post-print version
• Conditions
• On author's personal website, employer's website, employer's repository, or subject-based repository
• Publisher's version/PDF may be used (authorised electronic re-print) (preferred)
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• Pre-print must acknowledge submission to journal
• Must link to publisher version on IUCr server
• Published source must be acknowledged with citation
• Publisher last contacted on 23/04/2014
• Classification
​ green

## Publications in this journal

• ##### Article: X-ray resonant single-crystal diffraction technique, a powerful tool to investigate the kesterite structure of the photovoltaic Cu2ZnSnS4 compound
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ABSTRACT: Cu/Zn disorder in the kesterite Cu2ZnSnS4 derivatives used for thin film based solar cells is an important issue for photovoltaic performances. Unfortunately, Cu and Zn cannot be distinguished by conventional laboratory X-ray diffraction. This paper reports on a resonant diffraction investigation of a Cu2ZnSnS4 single crystal from a quenched powdered sample. The full disorder of Cu and Zn in the z = 1/4 atomic plane is shown. The structure, namely disordered kesterite, is then described in the I\bar 42m space group.
Acta crystallographica. Section B, Structural science 04/2014; 70(Pt 2):390-4. DOI:10.1107/S2052520614003138
• ##### 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. DOI:10.1107/S0108768112051506
• ##### 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. DOI:10.1107/S0108768112051142
• ##### Article: The role of the coordination defect (CD) in the structures of anion-deficient, fluorite-related compounds
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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. DOI:10.1107/S0108768112051105
• ##### 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. DOI:10.1107/S0108768112047416
• ##### Article: Thermodynamic and structural relationships between the two polymorphs of 1,3-dimethylurea
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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. DOI:10.1107/S0108768112049324
• ##### 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. DOI:10.1107/S0108768112046733
• ##### 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. DOI:10.1107/S0108768112048331
• ##### 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. DOI:10.1107/S0108768112050434
• ##### 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: 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. DOI:10.1107/S0108768112037184
• ##### 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. DOI:10.1107/S0108768112044217
• ##### Article: Dinuclear oxofluorometallates as a new structural type of d(0) transition metal oxofluoride compound
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ABSTRACT: Five isomorphous d(0) transition metal oxofluoride compounds A(3)[M(2)O(x)F(11 - x)]·(AF)(0.333) (A = K, Rb, NH(4); M = Nb, Mo, W; x = 2, 4) have been synthesized from acid fluoride solutions, and their crystal structures have been determined by single-crystal X-ray diffraction. The basic structural building units are dinuclear M(2)X(11) (dimers) formed from NbOF(5) or Mo(W)O(2)F(4) octahedra connected by the fluorine bridging atom. In the Nb(2)O(2)F(9) dimer, the O atoms occupy apical corners. In the M(2)O(4)F(7) (M = Mo, W) dimers two O atoms are also apically placed, whereas the other two O atoms are statistically disordered in equatorial planes. The arrangement of dimers is so that the hexagonal tunnels containing `free' fluoride ions are formed. During the irradiation process the orthorhombic structure of K(3)Nb(2)O(2)F(9)·(KF)(0.333) transforms into a pseudo-trigonal one with a = 23.15 Å, which is the [101] diagonal of the orthorhombic unit cell. The other four trigonal crystals are merohedral twins.
Acta crystallographica. Section B, Structural science 12/2012; 68(Pt 6):602-9. DOI:10.1107/S0108768112042577
• ##### 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. DOI:10.1107/S0108768112043972