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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

June 2019 issue

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Cover illustration: The crystal structures of six coordination complexes of ZnII and NiII with pyridine-2,6-dicarboxylic acid and its 4-chloro and 4-hydroxy derivatives are described and compared to pinpoint the different coordination behaviour of the two divalent cations. In particular, the present study highlights the role of crystal field stabilization energy in the formation of complexes with metal ions of similar dimensions but different electronic configuration, i.e. the incomplete d8 subshell of NiII and the fully symmetric d10 subshell of ZnII. See: Kremer & Englert [Acta Cryst. (2019). E75, 903-911].

research communications


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The mol­ecular structure of the title compound, C23H34N2O4, has C2 symmetry. In the crystal, inter­locked dimers are formed through quadruple N—H⋯O hydrogen bonds between pyrrole N—H groups and carbonyl O atoms.

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The tris­(tri­methyl­silylsiloxide) ligand, also known as hypersiloxide, is an extremely bulky group. In an attempt to make the monomeric Al(OSi(SiMe3)3)3, AlCl3 was combined with 3 equiv. of potassium hypersiloxide. The title compound, a KCl adduct of aluminium tris­(hypersilyloxide) that is dimerized through a planar K2Cl2 ring, was isolated.

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The title compound crystallizes with two independent mol­ecules in the asymmetric unit. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, C—H⋯π, I⋯S and I⋯I inter­actions into a three-dimensional network.

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In the title compound, the di­hydro­benzo­thia­zine moiety is folded about the S1⋯N1 axis. In the crystal, inversion dimers, generated by C—HBnz⋯NPrpnit (Bnz = benzene, Prpnit = propane­nitrile) hydrogen bonds, are linked into stepped ribbons extending parallel to [110] by C—HPrpnit⋯OThz (Thz = thia­zine) hydrogen bonds. The ribbons are joined into pairs by inversion-related C=O⋯Cl inter­actions.

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In the title 1:2 co-crystal, L-ascorbic acid (LAA) and 4,4′-bi­pyridine (bpy) co-crystallize with two mol­ecules of LAA, and one mol­ecule of bpy in the asymmetric unit. The structure was modeled in two parts due to possible proton transfer from LAA to the corresponding side of the bpy mol­ecule having an occupancy of approximately 0.25 and part 2 with an occupancy of approximately 0.75.


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The water mol­ecule connects the mol­ecules in the crystal packing. The crystal structure exhibits N—H⋯O, O—H⋯O and O—H⋯N inter­actions, resulting in the formation of a three-dimensional framework.

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In the crystal structure of the title compound, (C6H16N)2[Sn(C2O4)2Cl2], the cations are linked to the anions by N—H⋯O hydrogen bonds to generate chains along the c-axis direction. Only van der Waals inter­actions are observed between the chains.

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In the title compound, C—H⋯O hydrogen bonds and weak C—H⋯π inter­actions link adjacent mol­ecules into a three-dimensional supra­molecular network.

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The title compound shows a mol­ecular framework with the di­phenyl­ethyne unit slightly deviating from planarity and the L-alanine moieties adopting a distorted helical conformation. The crystal structure features a two-dimensional network supported by N—H⋯O and C—H⋯O hydrogen bonding.

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The title tridentate ligand (HL1), crystallizes with three independent mol­ecules in the asymmetric unit. Its reaction with Cu(Ac)2 produced a tetra­nuclear complex with a central tetra­kis­(μ-acetato)­dicopper paddle-wheel moiety linked on either side via bridging acetate anions to a mononuclear copper(II)–(L1) complex.

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In the crystal structure of the title compound, the FeIII ions are octa­hedrally coordinated by four N atoms of a porphyrin moiety as well as two 4-meth­oxy­pyridine ligands into discrete complexes that are charge-balanced by perchlorate anions.

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The –COOH group of the title compound adopts a syn conformation (O= C—O—H = 0°) unlike the anti conformation observed in related maleamic acids. This is correlated with the formation of carb­oxy­lic acid inversion dimers linked by pairwise O—H⋯O hydrogen bonds in the crystal of the title compound rather than an intra­molecular O—H⋯O hydrogen bond.

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The title Schiff base compound was obtained from a condensation reaction of 4-chloro-3-hy­droxy­benzaldehyde and 2,4-di­nitro­phenyl­hydrazine. The mol­ecule is almost planar with the dihedral angle between the benzene rings being 3.70 (17)°.


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The synthesis, structural characterization and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen­oxy]phthalo­nitrile, a substituted phthalo­nitrile derivative carrying a benzimidazole functional group, are reported.

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In the crystal structure of the title compound, the mol­ecules are linked by pairs of O—H⋯O hydrogen bonds, forming inversion dimers with an R_{2}^{2}(18) ring motif.

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The crystal structure of the complex CuII-6-carboxyl­ato-2-(pyridyl­meth­yl)-bis­(pyridin-2-ylmeth­yl)amine is reported and compared to similar structures in the literature. The title compound is observed to form extended chains in the solid state, in contrast to the literature examples discussed.

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The title CuII di­thio­carbazate complex features a square-planar trans-N2S2 donor set for the metal atom (site symmetry \overline{1}). Supra­molecular layers parallel to (\overline{1}02) are found in the crystal, being sustained by π–π(fur­yl) and C—H⋯π inter­actions.

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The self-assembly of Cu2+ cations, chloride anions and 4,4′-bi-1,2,4-triazole) (C4H4N6; btr) in aqueous solution resulted in a new three-dimensional coordination polymer, which was structurally characterized. A characteristic feature of the coordination framework is the presence of [–(μ-Cl)CuCl–]n helical chains inter­linked by the btr ligands.

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The title Schiff base compound displays an E configuration with respect to the C=N double bond. The pyridine and benzene rings subtend a dihedral angle of 29.63 (7)°. In the crystal, the mol­ecules are linked by N—H⋯O, C—H⋯O, O—H⋯O and O—H⋯N hydrogen-bonding inter­actions.

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The crystal structure of the title compound is based on the mol­ecular heterobimetallic unit {Ag2(VO2F2)2(tr)4} supported by the 1,2,4-triazole ligand, 1-(1,2,4-triazol-4-yl)-3-carb­oxy­adamantane.

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In the crystal, the mol­ecules are linked by pairs of O—H⋯O hydrogen bonds, forming dimers with an R_{2}^{2}(18) ring motif. The dimers are linked by pairs of C—H⋯O contacts with an R_{2}^{2}(10) ring motif, forming ribbons extended along the [2\overline{1}0] direction.

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The title mol­ecule is twisted about the methine-C—C(carbon­yl) bond [the O—C—C—O torsion angle is −20.8 (7)°] and the dihedral angle between the bromo­benzene and phenyl rings is 43.2 (2)°.

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In the bimetallic title compound, [Cd2(C6N3O2H9)2Cl6], both cadmium atoms adopt a distorted CdCl4O trigonal–bipyramidal coordination geometry.

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The crystal structure of new polymorph is reported in which an N—H⋯O hydrogen bond links mol­ecules into chains with anti­parallel (centrosymmetric) packing.

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The title compound, C9H11NO2, was synthesized and characterized in the solid state. The mol­ecular Hirshfeld surfaces were obtained to determine the inter­actions between the mol­ecules and explore the nature of the packing of the mol­ecules in the crystal.

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The title compound is composed of a bis­(hydrazoniminato)copper(II) complex and the basic hydrazone imine shows a mol­ecular framework with layers each constructed from one of the two components arranged in alternating order. Layer formation is supported by C—H⋯O inter­actions.

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The synthesis and structures of a series of 6-aryl-1,3-diphenyl­fuvlenes with (fulvene is 5-methyl­idene­cyclo­penta-1,3-diene) varying methyl­ation patterns on the 6-phenyl substituent are reported. A network of C—H⋯π ring inter­actions consolidates the packing in each structure.

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Two independent N—H⋯O hydrogen bonds link all of the mol­ecules into a continuous three-dimensional framework structure. The quinazoline ring adopts an envelope conformation with the 2,5-di­meth­oxy­phenyl­unit occupying a quasi-axial site.

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The solvated centrosymmmtric title compound, [Li2(C24H34O4P)2(C10H8N2)2]·2C7H8, was formed in the reaction between {Li[(2,6-iPr2C6H3-O)2POO](MeOH)3}(MeOH) and 2,2′-bi­pyridine (bipy) in toluene. The diaryl phosphate ligand demonstrates a μ-κOO′-bridging coordination mode and the 2,2′-bi­pyridine ligand is chelating to the Li+ cation generating a distorted tetra­hedral LiN2O2 coordination polyhedron. The complex exhibits a unique dimeric Li2O4P2 core. Catalytic systems based on the title complex and on the closely related complex {Li[(2,6-iPr2C6H3-O)2POO](MeOH)3}(MeOH) display activity in the ring-opening polymerization of ∊-caprolactone and L-dilactide.

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The title compound crystallizes with four unique disaccharide mol­ecules and four water mol­ecules in the asymmetric unit. In the crystal, the disaccharide and water mol­ecules form layers parallel to the bc plane via hydro­philic inter­actions.

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Inter­molecular inter­actions in both crystal structures are dominated by hydrogen bonding. The common R_{2}^{2}(8) hydrogen-bonding motif links carb­oxy­lic acid groups on adjacent mol­ecules in both structures.


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The title compound crystallizes as a racemic mixture in the monoclinic space group C2/c. In the crystal, the 1,1,3,3-tetracyano-2-ethoxypropenide anions and the water molecules are linked by O—H⋯N hydrogen bonds, forming chains running along the [010] direction. The bpy ligands of the cation are linked to the chain via C—H⋯π(cation) inter­actions involving the CH3 group.

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The asymmetric unit of the title compound consists of one half-mol­ecule, the whole all-trans mol­ecule being generated by an inversion centre. In the crystal, the mol­ecules inter­connected by C—H⋯O and C—H⋯π inter­actions.

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The title compounds, 4,4′-{[1,3-phenyl­enebis(methyl­ene)]bis­(­oxy)}bis­(3-meth­oxy­benzaldehyde) (I) and 4,4′-{[(1,4-phenyl­enebis(methyl­ene)]bis­(­oxy)}bis­(3-meth­oxy­benzaldehyde) (II), each crystallize with half a mol­ecule in the asymmetric unit. The whole mol­ecule of compound (I) is generated by twofold rotation symmetry, while the whole mol­ecule of compound (II) is generated by inversion symmetry.

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There are small differences in the mol­ecular geometries of the title compounds regarding the orientation of meth­oxy­ethyl or butyl group. Common features in the two mol­ecular structures are the presence of an intra­molecular N—H⋯Ocarbon­yl hydrogen bond and the inclination of nitro­benzene ring to the benzo­furan mean plane.

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A di­spiro compound bearing two cyclo­hexyl moieties and a central sulfur-rich seven-membered ring was re-synthesized and newly crystallized. The modified synthetic procedure, the compound's purification and characterization and the crystal structure – which is only the second of its kind – including non-classical hydrogen-bonding inter­actions are reported and discussed.

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In the title pyridazinone derivative, the unsubstituted phenyl ring and the pyridazine ring are inclined to each other, making a dihedral angle of 17.41 (13)°, whereas the Cl-substituted phenyl ring is nearly orthogonal to the pyridazine ring [88.19 (13)°], C21H19ClN2O3, contains one independent mol­ecule. C—H⋯O hydrogen bonds, weak C—H⋯π and weak offset π–π stacking inter­actions stabilize the packing.

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Δ2-Isoxazolines constitute an important class of five-membered heterocycles which have significant synthetic and biological applications. Herein is presented a concise route to the synthesis of liquid crystals based on isoxazolines and structural characterization of 5-[4-(tert-but­oxy)phen­yl]-3-[4-(n-oct­yloxy)phen­yl]-4,5-di-hydro­isoxazole.

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The title compound has a single protonated psilacetin cation and one half of a fumarate dianion in the asymmetric unit. The ions are held together through N—H⋯O hydrogen bonds in infinite one-dimensional chains along [111].

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Different electron configurations for ZnII (d10) and NiII (d8) lead to less regular coordination environments for the former: ZnII adopts strongly distorted octa­hedral or even fivefold coordination spheres whereas NiII favours rather regular octa­hedra. As a consequence, only the more flexible zinc cations may act as nodes in two-dimensional extended structures.

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The title quinoline derivative is essentially planar with the ethyl acetate mean plane making a dihedral angle of 5.02 (3)° with the ethyl 6-chloro-2-eth­oxy­quinoline mean plane. In the crystal, offset π–π inter­actions involving inversion-related pyridine rings [centroid-to-centroid distance = 3.4731 (14) Å] link the mol­ecules into columns along the c-axis direction.

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In the crystal structure of the title compound, the FeII ions are ocathedrally coordinated, forming discrete complexes that are linked into chains by inter­molecular C—H⋯O inter­actions.

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In the title salt, C22H46N42+·2NO3·2H2O, the dication lies about an inversion center. In the crystal, N—H⋯O, O—H⋯O and N—H⋯N hydrogen bonds connect the anions, cations and water mol­ecules, forming a three-dimensional network.

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In the crystal structure of the title compound, the NiII cations in the two unique complexes are coordinated in a square-planar coordination environment by the N atoms of a porphyrin mol­ecule.

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In the crystal structure of the new polymorph of of μ-oxido-bis­[(5,10,15,20-tetra­phenyl­porphyrinato)iron(III)], two FeIII tetra­phenyl­porphyrin units are linked by μ2-oxido O atoms into dimers, leading to a square-pyramidal coordination for each of the cations.

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The title compound was synthesized from naphthalene di­imide and methyl­thio­propi­amine. The asymmetric unit consists of half of the total mol­ecule as the mol­ecule lies on an inversion center. Intra­molecular C—H⋯O and C—H⋯S hydrogen bonds cause the mol­ecule to have an anti conformation. In the crystal, C—H⋯O and C—H⋯S hydrogen bonds and π–π inter­actions lead to the formation of a two-dimensional network structure parallel to (110). Hirshfeld surface analysis confirmed the inter­molecular inter­actions.

Research communications

Research communications are designed to help authors bring out the science behind their structure determinations. Authors are encouraged to report more than one structure in the same communication and also to include the results of investigations with other techniques. The Research communications format makes Acta E the natural home for structure determinations with interesting science to report.

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