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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

December 2016 issue

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Cover illustration: Piroxicam is a non-steroidal anti-inflammatory drug classified as a BCS Class II drug due to its low aqueous solubility. Co-crystallization of an active pharmaceutical ingredient (API) and an FDA-approved counter-ion is a common technique employed to increase the solubility of the API. Two co-crystals of piroxicam and gentisic acid, one a 1:1 co-crystal and the second a solvated co-crystal that incorporates acetone into the crystal in a 1:1:1 molar ratio, have been reported. The third, reported here, is a 2:1 piroxicam:gentisic acid co-crystal, in which one of the piroxicam molecules is neutral and the other is a zwitterion. The two molecules exhibit different conformations in the crystal structure. In the zwitterionic form, there are two intramolecular N-H...O hydrogen bonds, while in the neutral molecule there is only one intramolecular O-H...O hydrogen bond. See: Horstman, Bertke, Woods & Kenis [Acta Cryst. (2016). E72, 1714-1717].

research communications


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Three isomeric methyl­ated 2-(thio­phen-2-yl)acetohydrazides show little consistency in the pattern of weak (C—H⋯O, C—H⋯π and π–π) inter­actions in their crystal structures.

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In the title compound, three ligands are coordinated to the Ca2+ ion in a bidentate-chelated manner via the O atoms of the CO and PO groups. The sodium ion is encapsulated between three chelated metallacycles {CaL}(where L = Cl3CC(O)NP(O)[N(C2H5)2]2) due to the bridging function of the carbonyl O atoms and it is capped by the water mol­ecule.

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In the title hydrate, water mol­ecules and N-oxide groups of the main mol­ecule form supra­molecular chains based on R(10) ring motifs.

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The structures of two ammonium salts of 2-amino-4-nitro­benzoic acid are described. Substantial hydrogen bonding leads to supra­molecular layers in the [Me2NH2]+ salt and a three-dimensional architecture in the case of the [n-Bu2NH2]+ salt.

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Highly-distorted five-coordinate NS4 coordination geometries are found in each of Zn(S2CNEt)2(pyOH) and Zn[S2CN(Me)CH2CH2OH]2(pyOH); pyOH is 3-hy­droxy­pyridine. In their respective crystals, hydrogen bonding leads to dimeric aggregates in the former (O—H⋯S) and supra­molecular chains in the latter (O—H⋯O, S).

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The title compound, [UO2(NH3)5]NO3·NH3, contains a penta­gonal–bipyramidal [UO2(NH3)5]+ cation, a nitrate anion and an ammonia mol­ecule of crystallization.

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A new co-crystal of piroxicam and gentisic acid has been characterized, in which the ratio of piroxicam (one neutral mol­ecule and one zwitterion) to gentisic acid is 2:1.

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Two cadmium coordination polymers have two-dimensional polymeric structures in which monomeric units are joined by bridging acetate and benzenedi­amine ligands. Each of the CdII ions has an O4N2 coordination environment.

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In the crystal of 7-iodo-4-oxo-4H-chromene-3-carbaldehyde, mol­ecules are linked through stacking inter­actions and C—H⋯O hydrogen bonds. Halogen bonds between the formyl O and I atoms are also formed.

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The title salt, C18H26N42+·2Cl, is located about a crystallographic inversion centre at the centre of the cyclo­hexyl ring, which adopts a chair conformation. In the crystal, N+(C)—H⋯Cl hydrogen bonds and π–π stacking inter­actions lead to the formation of a three-dimensional supra­molecular network.

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In the crystal of 1,3-bis­[(E)-4-meth­oxy­benzyl­idene­amino]­propan-2-ol, mol­ecules are linked by O—H⋯N hydrogen bonds into C(5) supra­molecular chains propagating along the a-axis direction.

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5,7,12,14-Tetra­hydro-5,14:7,12-bis­([1,2]benzeno)­penta­cene-6,13-dione, used as a precursor in the synthesis of polymers of intrinsic microporosity (PIM) membranes, recrystallizes from DMF.

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The title compounds are carbazole derivatives, with a benzo­furan ring system in (I) and a methyl­thio­phene ring in (II) fused with the respective carbazole moiety. In the crystals of both compounds, mol­ecules are linked via C—H⋯O hydrogen bonds, forming sheets lying parallel to (10\overline{1}).

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The title compounds are carbazole derivatives. In all three compounds, the carbazole skeleton is essentially planar. In two of the compounds, a benzo­furan moiety is fused with a carbazole unit. Inter­molecular C—H⋯O hydrogen bonds give rise to R_{2}^{2}(12) inversion dimers in one compound, and to R_{4}^{4}(40) ring motifs and R_{2}^{2}(24) inversion dimers in a second compound. In the crystal of the third compound, C—H⋯O hydrogen bonds link the mol­ecules to form chains running parallel to the a axis.

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There is an intra­molecular O—H⋯N hydrogen bond forming an S(6) ring motif in the title compound. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds with a C(4) chain motif, and also by C—H⋯π inter­actions. The chains are linked by π–π inter­actions, forming a sheet parallel to the bc plane.

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The crystal structure of a dimeric β-diketiminate magnesium(II) complex crystallizes as two independent mol­ecules, each with 2/m crystallographic site symmetry, located at Wyckoff sites 2c and 2d. These have symmetry-equivalent magnesium atoms bridged by μ-iodide ligands with very similar Mg—I distances.

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Hydrogen bonding plays an important role in the structures of two solvated forms of [K(18c6)]OAc (18c6 = 18-crown-6 = 1,4,7,10,13,16-hexa­oxa­cyclo­octa­decane and OAc = acetate).

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Four bromo­arenes are characterized by different contents for their asymmetric units, with Z′ varying from ½ to 4, depending on the nature of a single functional group.

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The IrIII atom in the title mol­ecule adopts a distorted octa­hedral C3N3 coordination environment, being C,N-chelated by two 2-(pyridin-2-yl)phenyl ligands and one 2-(4-phenyl-5-methyl­pyridin-2-yl)phenyl ligand.

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The two title compounds comprise two acid mol­ecules and one base mol­ecule linked by O—H⋯N hydrogen bonds, forming a linear hydrogen-bonded 2:1 unit.

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In the continuation of our research on Ni4L4 cubane-like clusters with salicyl­idene­imine Schiff base type of ligands, the crystal and mol­ecular structure of an analogous complex of formula [Ni4L4(CH3OH)4]·0.8CH3OH [L = N-(2-hy­droxy-4-methyl­phen­yl)salicyl­idene­imine] is reported in order to investigate the influence of the methyl-group position of the ligand on the geometry of the cubane core, as well as on the supra­molecular assembling of the cluster units and consequently on the magnetostructural properties of this class of compounds.

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The polymeric title compound was formed unexpectedly from the reaction of bis­(diiso­propyl­phosphan­yl)amine with copper oxalate hemihydrate. It shows extensive N—H⋯O hydrogen bonding, as well as long Cu⋯O inter­actions.

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In the title compound, the protonated piperazine ring adopts a chair conformation while the indole ring plane is nearly perpendicular to the benzo­furan ring system.

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In the dimeric silver(I) amidinates [Ag{RC(NR′)2}]2 (R = Ph, cyclo­propyl­alkynyl; R′ = Cy, iPr), a centrosymmetric planar Ag2N4C2 ring with strictly linearly coordinated silver ions is present. [Ag{cyclo-C3H5—C≡C–C(NCy)2}]2 forms a 1:1 co-crystal with the related lithium derivative [Li{cyclo-C3H5—C≡C–C(NCy)2}(THF)]2, in which the lithium component exhibits a typical dimeric ladder structure.

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The crystal structure of hexa­kis­(dimethyl sulfoxide-κO)manganese(II) tetra­iodide is isotypic with the Co, Ni, Cu and Zn analogues.

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The three-dimensional metal–organic framework compound prepared from Cs+ and the organic linker 4,5-di­cyano-1,2-phenyl­ene)bis­(phospho­nic acid is based on an irregular CsO8N2 coordination center comprising a single monodentate hydro­nium O-atom donor, together with multiple bridging links to the two phospho­nate O-atom donors and to the two nitrile N-atom donors.

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A tetra­hedral CuP2S2 coordination geometry is found for the CuI ion in the title compound. The di­thio­cabamate ligand forms symmetric Cu—S bonds. In the crystal, supra­molecular dimers of complex mol­ecules are connected via eight-membered {⋯H—O⋯H—O}2 synthons. In addition, the chloro­form mol­ecule participates in Cl⋯π(arene) and S⋯Cl inter­actions.

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Disodium calcium manganese iron tris­(phosphate), Na2CaMnFe(PO4)3, crystallizes in the monoclinic space group C2/c. The structure belongs to the alluaudite structural type and thus, it obeys the X(2)X(1)M(1)M(2)2(PO4)3 general formula. Both the X(2) and X(1) sites are fully occupied by sodium, while M(1) is occupied by calcium and M(2) exhibits a statistical distribution of iron and manganese.

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The title compound, C24H16N2O4 (systematic name: 2,6-di­benzyl­pyrrolo­[3,4-f]iso­indole-1,3,5,7(2H,6H)-tetra­one), lies about a crystallographic inversion center at the center of the pyromellitic di­imide moiety which is planar. In the crystal, inter­molecular C—H⋯O hydrogen bonds and C—H⋯π inter­actions lead to the formation of a two-dimensional supra­molecular network.

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The crystal structure of 4-fluoro­benzyl­ammonium di­hydrogen phosphate, [FC6H4CH2NH3]H2PO4, consists of layers of 4-fluoro­benzyl­ammonium cations and di­hydrogen phosphate anions that alternate along the c axis, connected by hydrogen bonds into a three-dimensional network.

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The title compound, which is used as an acaricide, insecticide and mematicide, crystallizes with two independent mol­ecules in the asymmetric unit. In the crystal, hydrogen bonds link adjacent mol­ecules, forming a three-dimensional network of mol­ecules stacked along the a-axis direction.

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The asymmetric unit of the title compound contains two independent mol­ecules (A and B). In the crystal, mol­ecules of each conformer make a face-to-face type dimeric mol­ecular aggregate with two pairs of C—H⋯π hydrogen bonds (A) or a pair of (sp2)C—H⋯O hydrogen bonds (B). The dimeric mol­ecular aggregates composed of same conformers are linked to each other into a chain through π–π stacking inter­actions (A) or a pair of C—H⋯π hydrogen bonds (B) along the b axis. The chains are aligned along the c axis by weak van der Waals inter­actions or (sp2)C—H⋯O=O hydrogen bonds, and they are alternately stacked along the a axis.

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The crystal structure of the title cobalt(II) compound consists of discrete octa­hedral complexes that are linked by inter­molecular O—H⋯S hydrogen bonding into chains.

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The CdII atom in the title complex, [Cd(C10H14N2O)2(C8H4NO2)2(H2O)2], is located on an inversion centre and is coordinated by an N2O4 donor set from pairs of water, 4-cyano­benzoate and N,N-di­ethyl­nicotinamide ligands.

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The title compound consists of an di­ethyl­ammonium–aniline­sulfonate ion pair and a zwitterionic aniliniumsulfonate mol­ecule.

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The crystal structures of two ansa-titanocene tri­fluoro­methane­sulfonate complexes bearing the Me2Si(C5Me4)2 ligand are reported. Both complexes display a bent metallocene unit, the metal centre is coordinated in a distorted tetra­hedral geometry.

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The title compound {systematic name: 2-[(4-amino-3,5-di­chloro-6-fluoro­pyridin-2-yl)­oxy]acetic acid}, C7H5Cl2FN2O3, is a pyridine herbicide. In the crystal, N—H⋯O, O—H⋯O and N—H⋯F hydrogen bonds and weak π–π inter­actions connect chains of mol­ecules into a three-dimensional network.

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The structures of three bicyclic carbohydrates derivatives containing cyclo­butanone or cyclo­lactame beside the pyran­ose ring are reported and the conformation and configuration established.

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The CuI atom in the mol­ecular structure of the title compound exhibits a distorted tetra­hedral coordination sphere, defined by two N atoms of the chelating ligand, one N atom of the aceto­nitrile ligand and one iodide ligand.

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The title compound is based on a trinuclear {Fe3(μ-O)4} core with an angular arrangement of the FeIII ions that can be explained by geometrical restrictions of two bulky ligands each coordinated to all the metal centres.

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The mol­ecular structure of the title mol­ecule was confirmed by theoretical calculations using DFT(B3YLP) methods.

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The crystal structure of a new 2:1 co-crystal of meloxicam and acetyl­endi­carb­oxy­lic acid is reported

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The structure of [Ag(NH3)3]2[Ag(NH3)2]2[SnF6]F2 contains linear diammine silver(I) and T-shaped triammine silver(I) cations which show short Ag⋯Ag distances in the range of argentophilic inter­actions.


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In this indole derivative, the dihedral angle between the mean plane of the indole ring system and the mean plane of the benzene ring of the 2-bromo­phenyl group is 77.6 (1)°. In the crystal, pairs of mol­ecules are face-to-face embraced via two weak C—H⋯O hydrogen bonds, forming inversion dimers which are connected by head-to-head Cl⋯Cl inter­molecular contacts to build a mol­ecular sheet parallel to (101). Neighbouring sheets are stacked together by further short Cl⋯Cl inter­molecular contacts to construct the three-dimensional structure.

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In the title compound, (C6H16N2)[CrO4], the trans-cyclo­hexane-1,2-di­ammonium cations and chromate anions are connected through N—H⋯O hydrogen bonds. The tetra­hedral CrO42− anion is slightly distorted due to the influence of the hydrogen bonds.

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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