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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

July 2017 issue

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Cover illustration: Rubidium hydrogen carbonate, RbHCO3, is dimorphic and shows a structural phase transition from the monoclinic high-temperature phase to the triclinic low-temperature phase. In the high-temperature phase the hydrogen atom of the HCO3- anion is statistically disordered between symmetry-related pairs [HCO3]22- whereas it is ordered in the low-temperature phase, leading to one short and two symmetry-equivalent intermediate C-O bonds and to two short and one longer C-O bonds, respectively. The ordering of the proton leads to a translationangleiche symmetry reduction of index 2. See: Larvor & Stöoger [Acta Cryst. (2017). E73, 975-979].

research communications


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The mol­ecular and crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-di­hydro­pyridin-1-yl)meth­yl]carbamo­yl}benzoate hemihydrate is reported. The crystal structure is stabilized by a variety of hydrogen bonds and offset π–π stacking inter­actions.

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The title compound consists of a bidentate α-imino­pyridine ligand and two Cl atoms bound to a zinc(II) cation. Chelate bond lengths are consistent with an unreduced ligand bound to the d10 zinc(II) cation.

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The bimetallic title compound contains an FeIII center coordinated by one chloride ligand, four N atoms and a bridging oxo ligand in a distorted octa­hedral geometry. The bridging oxo ligand is connected to a second FeIII atom with three coordinating chloride ligands.

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Epalrestat, an important drug for diabetic neuropathy, has been reported to exist in polymphic, solvated and co-crystal forms. Herein, we report on the crystal structure of epalerstat tetra­hydro­furan solvate which crystallizes in the triclinic space group P\overline{1}. On desolvation, epalerstat Form II (monoclinic, C2/c) is obtained.

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The title compound, [Ru3(C30H24P2)(C9H11P)(CO)7(μ-H)2], crystallizes with two independent mol­ecules in the asymmetric unit, which have a similar conformation. The mol­ecules have a trigonal–pyramidal structure of the phosphin­idene-capped triruthenium core with the bidentate phosphine ligand coordinating to one Ru atom.

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In the title compound, the zinc(II) atom exhibits a a distorted five-coordinate square-pyramidal geometry and is coordinated by one tri­fluoro­methane­sulfonate ligand and four N-donor atoms. The resulting complex shows a single-stranded P-helimer structure incorporating π–π and/or σ–π inter­actions.

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The synthesis and crystal structure of a potentially redox non-innocent penta­fluoro­phenyl-substituted pyridine di­imine ligand system are reported.

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S6- and C2-symmetric structure types are possible for homoleptic palladium monodi­thiol­enes in the form of hexa­meric cubes. The C2-isomer of [Pd(S2C2(CF3)2)]6 is described here and the question of whether additional isomers are possible is answered.

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In the title compound, the central CoII atom is coordinated by four pyrrole N atoms of the porphyrin core and one O atom of the crown ether. Intra­molecular N—H⋯O and inter­molecular C—H⋯π inter­actions are observed

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Polymorph screening of the title compound, an efficient multimodal anti­viral drug, revealed only a single polymorph, for which the crystal structure is determined in this work.

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A new one-dimensional coordination polymer formed unexpectedly during the synthesis of a Pt-functionalized bi­pyridine linker for metal–organic frameworks. We report here the synthesis, structure determination and energy-dispersive X-ray spectroscopy analysis of this new coordination polymer.

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Rubidium hydrogen carbonate shows an order/disorder phase transition with the high-temperature phase (HT) having monclinic and the low-temperature phase triclinic symmetry. A comparison is made with the related HT/LT structures of potassium hydrogen carbonate.

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In the structure of the title compound, [Co(NCS)2(H2O)4]·2C8H10N4O2·4H2O, the cobalt metal lies on an inversion centre and is coordinated in a slightly distorted octa­hedral geometry. In the crystal, the complex mol­ecules inter­act with the caffeine mol­ecules through O—H⋯N, O—H⋯O, C–H⋯S hydrogen bonds and π–π inter­actions.

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In the title compound, the 1,3-dioxane ring has an envelope conformation. In the crystal, classical O—H⋯O and N—H⋯O hydrogen bonds link mol­ecules into a sheet structure, and a weak inter­molecular C—H⋯Cl inter­action extends the sheet structure into a three-dimensional network.

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The mol­ecular structure of 5-fluoro­isatin-3-oxime matches the asymmetric unit and is nearly planar. The mol­ecules are linked into a two-dimensional hydrogen-bonded network parallel to the (100) plane and the Hirshfeld surface analysis indicates that the major contributions for the crystal structure cohesion are the O⋯H (28.5%) and H⋯F (16.4%) inter­actions. An in silico evaluation of the title compound with the VEGFR-2 kinase was carried out and suggests a solid theoretical structure–activity relationship.

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The [Co(C20H14N4S)(H2O)2]2+ cation in the title compound possesses pseudo-C2v point-group symmetry.

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Two 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide derivatives have folded conformations with the pyrimidine ring being inclined to the benzene ring by 58.64 (8) and 78.33 (9)°.

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The title thio­semicarbazonate complex has the ligands coordinating the ZnII centre via the thiol­ate S and imine N atoms in each of the two independent mol­ecules comprising the asymmetric unit, leading to N2S2 donor sets and distorted tetra­hedal geometries. The crystal features zigzag chains of mol­ecules sustained by N—H⋯N and amine-N—H⋯S hydrogen bonds.

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In the crystal structure of the title compound, almost planar [PtCl2{(C6H4)(NH2)2}] mol­ecules are stacked into columns along the c axis, suggesting Pt⋯Pt inter­actions.

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Naltrexone [systematic name: 17-(cyclo­propyl­meth­yl)-4,5α-ep­oxy-3,14-di­hydroxy­morphinan-6-one] is an opioid receptor competitive antagonist that has been widely used to prevent relapse in opioid- and alcohol-dependent subjects. Its chloride salt forms non-isomorphic solvates with ethanol (C20H24O4+·Cl·C2H5OH) (I), propan-2-ol (C20H24O4+·Cl·C3H7OH) (II), and 2-methyl­propan-2-ol (C20H24O4+·Cl·C4H9OH) (III). In all these structures, the alcohol mol­ecules occupy infinite solvent-filled channels. All three compounds described are attractive crystalline forms for unambiguous identification of naltrexone chloride after isolation from a pharmaceutical form.

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In the crystal structures of N′-amino­pyridine-2-carboximidamide (C6H8N4), 1, and N′-{[1-(pyridin-2-yl)ethyl­idene]amino}­pyridine-2-carboximidamide (C13H13N5), 2, mol­ecules are linked by inter­molecular N—H⋯N hydrogen-bonding inter­actions, forming a two-dimensional network in 1 and a chain in 2.

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The heterobimetallic complex comprises discrete Li–THF complex cations and centrosymmetric bimetallic Mg dianions with the tridentate phenolic ligand tris­(3,5-di-tert-butyl-2-hy­droxy­phen­yl)methane in an ion-association mode, with each metal complex core four-coordinate with distorted tetra­hedral stereochemistry.

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The title substituted benzohydrazide Schiff base compound is essentially planar, with a trans configuration between the benzene ring mol­ecular components, while the Hirshfeld surface analysis has been used to examine the mol­ecular inter­actions within the hydrogen-bonded structure

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The structure of the studied adduct consists of two dimethyl sulfoxide mol­ecules coordinating the [C2O4(SnPh3)2] core via their oxygen atoms. The Sn atoms display a trans trigonal–bipyramidal [SnC3O2] arrangement, and the oxalate dianion behaves as a bidentate bridging ligand.

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The title compound, NaTcO4, forms tetra­gonal crystals both at 100 and 296 K with a thermal volumic expansion coefficient of 1.19 (12) × 10−4 K−1.

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In the title compound, the hydrazide N atom bonded to the C=O group is planar, whereas that bonded to the SO2 group is pyramidally coordinated. The inter­planar angle between the ring systems is 40.71 (3)°. In the crystal, mol­ecules are connected by N—H⋯O=C and N—H⋯Nthia­zole hydrogen bonds, forming ribbons parallel to the b axis.

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The synthesis of a new asymmetrically substituted hemilactide is reported and its structural analysis, including X-ray crystallographic data, is reported.

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The gold(III) atom in the title complex has a square-planar coordination environment defined by two Cl atoms and a chelating phenanthroline ligand.

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The mol­ecule is non-planar and the dihedral angle between the phenyl rings is 50.72 (4)°. Only a weak directional inter­action of the C—H⋯O type combines mol­ecules in infinite chains running along the a axis.

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The crystal packing and inter­molecular hydrogen-bonding schemes vary greatly between the three compounds. In all three structures, the nitramide is mainly sp2-hybridized and the bond lengths indicate delocalization of charges on the tetra­zole rings.

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The H atom of the oxime moiety is equally disordered over two positions, giving rise to two equivalent hydrogen bonds between adjacent mol­ecules.

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The mol­ecular and crystal structure of an unusual oxa­diazo­lethione derivative is reported. The crystal structure is stabilized by N–H⋯O, N–H⋯S, C–H⋯N and C–H⋯S hydrogen bonds together with C–H⋯π(ring) and π–π contacts.

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The title compound consists of an anti,anti,anti-stereo­tetrad with a 1,2-carbonate and an alkene motif.

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The redetermination of the crystal structure of potassium tetra­thio­cyanato­mercurate(II) reveals all atoms tombe located and shows much higher precision and accuracy in comparison with the previously determined structure.

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A lanthanum(III) complex with formula LaL3Phen (where L is the sulfonyl­amido­phosphate (SAPh)-type ligand N-{bis­[meth­yl(phen­yl)amino]­phosphor­yl}benzene­sulfonamidate, C6H5SO2NHPO[N(CH3)C6H5]2 has been synthesized and its crystal structure determined.

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The title complex, [CuII(ClO4)(mesoPYBP)](ClO4) {PYBP = 1,1′-bis­[(pyridin-2-yl)meth­yl]-2,2′-bipiperidyl, C22H30N4}, was prepared and found to crystallize with two crystallographically independent complex salt moieties. The metal atoms of the cations adopt a pseudo-square-pyramidal coordination geometry, where the tetra­dentate amino­pyridine ligands (PYBP) are wrapped around the Cu atoms in the equatorial plane.

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The title compounds contain a benzo­furan ring and an ortho-substituted phenyl ring connected by a carbonyl bridge. The mol­ecular conformations of both compounds are similar, but differ in the torsion angles between the ortho-substituted phenyl ring and its adjacent carbonyl group. The crystal structures feature C—H⋯O hydrogen bonds.

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The title compound was synthesized using a novel one-pot method under mild conditions and fully characterized using NMR, ESI–MS and SXRD. The supra­molecular structure of the title compound is defined by a combination of C—H⋯N and π–π inter­actions.


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In the crystal, the mol­ecules are linked by weak C—H⋯O hydrogen bonds, forming supra­molecular chains propagating along the [001] direction.

Research communications

The first papers in this new format were published in July 2014. Research communications are longer papers with new text sections designed to help authors bring out the science behind their structure determinations. Figures are included in the published paper and, for the first time in Acta E, individual reports are not limited to single structure determinations. The Research communications format will make Acta E the natural home for structure determinations with interesting science to report.

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Acta E is now included in the Thomson Reuters Emerging Sources Citation Index.

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