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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

March 2018 issue

Highlighted illustration

Cover illustration: Bis[2,6-bis­(1H-benzimidazol-2-yl)pyridine]­nickel(II) units combine via sulfate bridges to produce porous solids, connected via strong charge-assisted hydrogen bonds. The frameworks are analyzed using crystallographic and topological approaches. See Harvey, Suarez, Zolotarev, Proserpio & Baggio [Acta Cryst. (2018), C74, 351-359].

research papers


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Four crystal structures were determined for two terephthalic acid derivatives from two high-resolution synchrotron powder diffraction patterns.

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The first three-dimensional CdII-based MOF material with 2,2′-di­fluoro­biphenyl-4,4′-di­carb­oxy­lic acid was synthesized and structurally characterized to show a uninodal 8-connected lsz topology.

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The crystal structures of first-row transition metal (Ni, Cu and Zn) complexes of the form [(py)xM](SO4) are presented. Though crystals for the different metals were isolated under the same reaction conditions, the resulting complexes possess different metal coordination geometries that clearly illustrate the effects of crystal field stabilization energy (CFSE).

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The Ca11Bi10 and Yb11Bi10 bis­muthides are shown to be amenable to a range of Ga and In substitutions. The resultant structure shows a specific site preference for the Group 13 element, concomitant with an unusual redistribution of the Bi—Bi bond lengths. This structural response of the anionic sublattice is apparently related to the drive of the system toward a charge-balanced state.

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The structures of the ethyl acetate and diethyl ether solvates of naltrexone, an important morphine-related drug used for combating alcoholism and opioid dependence, are reported. Approaches on drug protonation, conformation and synthons are established among these solvates and previously reported crystal forms of naltrexone.

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Three anisole building blocks featuring pendant bis­(hy­droxy­meth­yl) or bis­(bromo­meth­yl) have been analyzed with regard to their mol­ecular structures and packing behaviour. A typical supra­molecular pattern involved C—H⋯π inter­actions generating mol­ecular stacks, while π–π inter­actions were only observed in the absence of bromine, indicating a striking influence on the distances between adjacent aromatic moieties.

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Reactions between potassium tetra­iodido­aurate(III) and pyridine or 3,4-lutidine (3,4-di­methyl­pyridine) were tested as possible sources of aza­aromatic complexes of gold(III) iodide, but all identifiable products contained gold(I).

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A new ternary phase found in the AuPd-rich part of the Au–In–Pd system belongs to the Cu3Au type and has a broad homogeneity range based on extensive (Pd,Au) and (In,Au) replacement. The (Au,In,Pd)3(Pd,Au) model provides a uniform description for three samples of different composition and agrees well with the fact that the homogeneity range of this phase on the phase diagram is inclined to the Au corner.

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The influence of pH on the solvothermal reaction of Cu(NO3)2·3H2O, Na2(C2O4) and the N,N′-ditopic organic ligands 1-(pyridin-4-yl)piperazine and 1,2-bis­(pyridin-4-yl)ethane has been studied. For an acidic pH value of 2, a one-dimensional zigzag chain structure and a discrete ionic structure, respectively, were obtained.

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ZrCl4 has been prepared from the reaction of Zr metal and Cl2 gas in a sealed tube and its structure determined at 100, 150, 200, 250, and 300 K. The chain motif is similar to that observed previously in ZrCl4, but the structural parameters and space group differ.

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Amino-substituted benzo[b]pyrimido[5,4-f]azepines can be produced in two steps from 5-allyl­chloro­pyrimidines. The mol­ecular and supra­molecular structures of three such products and of one reaction inter­mediate are reported.

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The crystal structure of the recently detected phase II of the widely used anti­fungal drug griseofulvin has been solved by powder X-ray diffraction. The symmetry is ortho­rhom­bic (space group P212121) and the asymmetric unit contains two mol­ecules.

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In the new salts cytosinium 6-chloro­nicotinate monohydrate and 5-bromo-6-methyl­isocytosinium hydrogen sulfate, the pyrimidine ring is protonated at the N3 atom. The crystal structures of the salts exhibit various hydrogen bonds generating different ring motifs. Further stabilization is provided by weak π–π inter­actions in the former salt and halogen inter­actions in the latter.

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A new CuII supra­molecular coordination polymer and an asymmetric dinuclear compound have been synthesized from multifunctional 2-amino-5-sulfo­benzoic acid and flexible N-donor ligands and their structures have been determined.

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ZnI2(PPh3)2 and ZnI2[(p-Tol)3P]2 (p-Tol is p-toluene) are both mononuclear four-coordinated ZnI2 complexes, while [Zn(dppmO2)3][ZnI4] [dppmO2 is bis­(di­phenyl­phosphor­yl)methane] is composed of a [Zn(dppmO2)3]2+ cation and a [ZnI4]2− anion. The acentric space group of ZnI2[(p-Tol)3P]2 suggests it as a potential second-order NLO material. A TD–DFT study demonstrates that the photoluminescence should be derived from the emissive XLCT excited state.

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Bis[2,6-bis­(1H-benzimidazol-2-yl)pyridine]­nickel(II) units combine via sulfate bridges to produce porous solids, connected via strong charge-assisted hydrogen bonds. The frameworks are analyzed using crystallographic and topological approaches.

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The crystal structure of the new hexgonal quaternary carbide Mg1.52Li0.24Al0.24C0.86 has been determined by single-crystal X-ray diffraction and represents the stucture family based on hexa­gonal close-packed structures.

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The hydro­thermal reaction of various uranyl compounds with flexible zwitterionic 1,1′-[1,4-phenyl­enebis(methyl­ene)]bis­(pyridin-1-ium-4-carboxyl­ate) di­hydro­chloride resulted in the formation of a novel two-dimensional uranyl coordination polymer, which exhibits a layered arrangement with the (UO2)2+ centre coordinated by five equatorial O atoms.

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The crystal structure of 5-chloro­isatoic anhydride has been determined and analysed with respect to connectivity and packing patterns. The role of weak and nonspecific inter­molecular inter­actions is elucidated.

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The single-crystal structure for the anhydrous crystalline form of the anti-HBV drug entecavir is reported for the first time. It presents significantly different hydrogen-bonding and packing patterns to the hydrated form.

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Two new two-dimensional lanthanide coordination polymers have been synthesized under solvothermal conditions from biphenyl-3,3′,5,5′-tetra­carb­oxy­lic acid (H4bpt) and Ln(NO3)3·6H2O (Ln = Tb and Eu). Topological analysis shows that the bpt4− ligand and the {Ln22-CH3COO)2} building unit could be considered as a (4,6)-connected network with sql topology. A magnetic investigation shows the presence of anti­ferromagnetic inter­actions in the Tb compound.

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A powder X-ray diffraction (PXRD) study of the ortho­rhom­bic polymorph Form III of paracetamol revealed the existence of a reversible phase transition at 170–220 K to a novel monoclinic Form III-m. The crystal structure of Forms III and III-m have both been determined using high-resolution PXRD data and are compared to the published structures of polymorphs Form I and II and an earlier model of Form III.

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The structures of three new potentially tuberculostatic compounds were determined by X-ray diffraction. Their activities against other Gram-positive bacteria were also determined.

Special and virtual issues

Acta Crystallographica Section C has recently published special issues on

NMR Crystallography (March 2017)

Scorpionates: a golden anniversary (November 2016)

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The latest virtual issue features Coordination polymers, with an introduction by Len Barbour.

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