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ISSN: 2053-2296

September 2013 issue

Special issue on Scorpionates

Guest Editor: Glenn P. A. Yap (Department of Chemistry & Biochemistry, University of Delaware, USA)

Highlighted illustration

Cover illustration: For details of the cover image for this special issue on Scorpionates, see the Editorial by Guest Editor Glenn P. A. Yap [Acta Cryst. (2013), C69, 937-938].

editorial


scorpionates


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In the presence of difluoromethane in pentane solvent, the scorpionate complex Tp′Rh[P(OMe)3](Me)H loses methane to give a product in which the phosphine O—Me bond is cleaved.

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The title triphenylphosphane copper(I) complex, incorporating a bis(3,5-diisopropylpyrazol-1-yl)dihydroborate scorpionate ligand, was characterized by X-ray crystallographic analysis. The electron density of the CuI ion is discussed and compared to a series of analogous triphenylphosphane complexes.

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Improved syntheses and electronic characterization of carboxamide-substituted tris(pyrazol­yl)borate ligands are reported. Their TlI salts and the CuI carbonyl complexes have been prepared and are compared with alkyl-substituted tris(pyrazolyl)borate ligands.

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Complexes of the linear C C—Au—C C unit functionalized with tris­(pyrazol­yl)methane and 1,8-naphthalimide groups have been prepared and structurally characterized.

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[H2B{3,5-(CF3)2pz}2]Tl has a two coordinate thallium atom with a bent geometry and boat-shaped bis(pyrazolyl)borate ligand. The related tris(pyrazolyl)borate analogue [HB{3,5-(CF3)2pz}3]Tl has a trigonal pyramidal thallium atom.

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Tris(pyrazolyl)hydroborate ligation has been used to isolate trivalent gallium hydride and monovalent indium complexes, namely {[TpBut,Me]GaH}[GaCl4], [TpMe2]In and [TpBut,Me]In, which have been structurally characterized by single-crystal X-ray diffraction.

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One electron oxidation of a four-coordinate tris(carbene)borate cobalt(II) azide complex yields a five-coordinate cobalt(III) bis(azide).

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A low-resolution X-ray mol­ecular study shows that the title compound displays scorpionate character, and resolves apparent ambiguities between solution and solid-state NMR spectroscopies.

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This new complex using the classic TpMe2 scorpionate, (TpMe2)Cu(S2CNEt2), is relevant to blue copper protein models and to Cu extraction from waste treatment and mine-tailing leachate. The IR and UV–Vis spectra are consistent with the crystal structure.

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The heteroscorpionate bis­(3,5-di-tert-butyl­pyrazol-1-yl)di­thio­acetate ligand has been synthesised by reacting bis­(3,5-di-tert-butyl­pyrazol-1-yl)methane with n-BuLi and CS2. A zinc chloride complex bearing this ligand exhibits κ3N,N′,S-coordination and resembles the active site of zinc-containing peptide de­formyl­ases (PDFs).

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A comparison is made of the thallium(I) complex of the `most hindered' tris­(3-adamantyl-5-iso­propyl­pyrazol-1-yl)hydro­borate ligand and that of the `super-hindered' tris­(7-tert-butyl­indazol-2-yl)hydro­borate ligand

inorganic compounds


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Rerefinements based on the original data as well as crystal–chemical considerations make it most likely that the reported Tutton salts with formula types [M(H2O)6](ClO4)2(H2O)2 and Na2M(SO4)2(H2O)6 (M is a first row transition metal) do not exist.

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The crystal structures of three alkali tetra­germanates A2Ge4O9 (A = Na, K and Rb) are trigonal (space group P\overline{3}c1). The main building units are a three-membered ring of tetra­hedra, oriented within the (001) plane and forming tetra­hedral sheets. These sheets are connected to each other by two different regular isolated GeO6 octa­hedra via corner-sharing to build up a tetra­hedral–octa­hedral framework.

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The structural study of the title compound is based on low-temperature data and the calculated PDF has been used for local structural analysis. The crystal structure is characterized by a network of [NdCl2(H2O)6]+ cations with distorted square-anti­prism geometry, connected by O—H⋯Cl inter­molecular inter­actions.

metal-organic compounds


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Single-crystal structural analysis reveals that the title complex is a one-dimensional polymeric chain, which is further extended to a three-dimensional supra­molecular network via a combination of hydrogen-bonding and aromatic stacking inter­actions.

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The title compound crystallizes in the space group P\overline{1} with Z = 4. The crystal is stabilized by π–π inter­actions and weak C—H⋯I inter­actions. Different inter­molecular inter­actions distinguish the two independent mol­ecules of the asymmetric unit.

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Six-coordinate tin–tetra(4-iodophenyl)porphyrins self-assemble into halogen-bonded tetragonal networks, exhibiting a unique rectangular pattern of interporphyrin I⋯I interactions.

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In CuI and AgI ladder-like coordination polymers, two metal ions are linked by two 2-ethyl-1-(pyridin-3-ylmeth­yl)-1H-benzimidazole ligands (bep) to form a centrosymmetric 18-membered M2(bep)2 metallacycle, while adjacent M2(bep)2 metallacycles are further inter­linked by another two bep ligands resulting in a ladder-like array.

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The structure of a nickel compound with a three-dimensional polycatenation framework formed by intermolecular hydrogen bonds and interlocking interactions is reported.

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In a novel Cu–Na heteronuclear three-dimensional coordination polymer, the carboxyl­ate groups of iminodi­acetate (ida) ligands act as bridges and connect [Cu(ida)] and [Cu(ida)2] building blocks in a 2:1 ratio, forming two-dimensional arrays. These layers are inter­connected into a three-dimensional structure by sodium ions.

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The structure of a title novel one-dimensional ABX3-type organic–inorganic hybrid complex consists of benzyl­tri­ethyl­ammonium cations and one-dimensional anionic {[CdCl3]}n chains, in which the CdII centres are in an unusual two-layer five-coordinated arrangement.

organic compounds


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The cocrystal of 5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine with 2-(naphthalen-2-yloxy)acetic acid is a 1:1 adduct, while with 3,5-dinitrobenzoic acid is a salt. In the adduct, hydrogen bonding gives a one-dimensional chain structure, and in the salt, a discrete centrosymmetric heterotetramer is formed


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The central C—C—C angle is 120.3 (2)° and the mol­ecules are linked by N—H⋯O hydrogen bonds into a ribbon containing edge-fused S(8) and R_{4}^{2}(8) rings.

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Comparisons are made of the title compound to the inter­nal linkage conformations in the two crystallographic forms of the structurally related disaccharide, methyl β-D-manno­pyranosyl-(1→4)-β-D-xylo­pyran­oside).

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This is the most sterically congested tri­aryl­phospho­nium salt yet to be reported and has a `propeller' arrangement of the three 2,4,6-triiso­propyl­phenyl groups around the P atom, with the protonation site located along the mol­ecular threefold axis. There are short P⋯H contacts between the flanking isopropyl methine H atoms and the P atom.

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Comparison of the newly determined serotonin salt, serotonin adipate, with previously known salts demonstrates that the conformation of the biologically active component can be modified by altering the counter-ion.

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The crystal structure of bridged neoglycoside, 1-deoxy-1-[(methoxy)methylamino)]-2,5-di-O-triethylsilyl-β-D-glucofuranurono-γ-lactone revealed a 1T2-like conformation is preferred for the furanoid ring, while the γ-lactone system adopts an E4 conformation. This structure supports the properties associated with the anomeric effect for furanosides.

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The title dipeptide has a nonproteinogenic N-terminal residue. The crystal structure is divided into distinct hydro­phobic and hydro­philic layers, the latter encompassing cocrystallized water mol­ecules connecting the charged N- and C-terminal groups.

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The title compound was synthesized in high yield by a three-component Kabachnik–Fields reaction. It precipitates as racemic crystals in which strong hydrogen bonds between the hy­droxy group and the P=O group of a neighbouring mol­ecule form one-dimensional heterochiral chains.

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Two basic heterocyclic imino structures display a planar backbone with similar features, but differ in the heterocyclic atoms located in the five-membered rings, i.e. N and S. In the pyrrole, centrosymmetric imino­pyrrole dimers are assembled by means of two inverted N—H⋯N hydrogen bonds and two inverted C—H⋯π inter­actions. In the thio­phene, however, mol­ecules are linked by nonclassical C—H⋯N hydrogen bonds in which the mol­ecules play the roles of both hydrogen-bond donors and acceptors, resulting in one-dimensional supra­molecular chains.

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While the crystal structure of tricyclic acyclovir dihydrate containing an (H2O)8 solvent water molecule cluster has been described previously, the disorder was incompletely modeled. In this work, the disorder model is extended and includes disorder of one tricyclic acyclovir hydroxy group across an inversion centre, leading to characterization of a concerted chain of O—H⋯O hydrogen bonds constituting a `proton-wire' structure.

Special and virtual issues

Acta Crystallographica Section C is planning special issues on

The Structural Chemistry of Homogeneous and Heterogeneous Catalysts

NMR Crystallography

Full details are available on the special issues page.

The latest virtual issue, featuring Coordination polymers and with an introduction by Len Barbour, was published in July 2014.

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