Sulfate-bridged dimeric trinuclear copper(II)–pyrazolate complex with three different terminal ligands

The crystal structure of the first trinuclear copper–pyrazolate (pz) complex with three different terminal ligands, including a strongly binding sulfate, is reported. The sulfate ion also acts as bridging ligand, leading to a dimeric structure, [Cu₃(μ₃-OH)(μ-4-Cl-pz)₃(μ₄-SO₄)(DMF)(H₂O)]₂·4DMF·2H₂O.

A monoclinic polymorph of [(Z)-N-(3-chloro­phen­yl)-O-methyl­thio­carbamato-κS](tri­phenyl­phosphane-κP)gold(I): crystal structure and Hirshfeld surface analysis

A linear geometry defined by a P,S-donor set is observed in the title polymorph; an intra­molecular Au⋯O inter­action is noted. The packing is consolidated by C—H⋯O and C—H⋯π inter­actions to generate a three-dimensional network.

RbZnFe(PO₄)₂: synthesis and crystal structure

Rubidium zinc iron(III) phosphate is isostructural to KCoAl(PO₄)₂. Its structure consists of a three-dimensional framework built up from corner-sharing PO₄ and (Zn,Fe)O₄ tetra­hedra. This mode of linkage forms tunnels parallel to the [100], [010] and [001] directions in which the Rb⁺ ions are located.

Crystal structure of tetra­kis­(isonicotinamide-κN)bis­(thio­cyanato-κN)cobalt(II)–isonicotinamide–ethanol (1/2/1)

The crystal structure of the title compound consists of discrete octa­hedral cobalt(II) complexes that are linked by a variety of hydrogen-bonding inter­actions into a three-dimensional network.

Crystal structure of (1S,2S,2′R,3a′S,5R)-2′-[(5-bromo-1H-indol-3-yl)meth­yl]-2-iso­propyl-5,5′-di­methyl­dihydro-2′H-spiro­[cyclo­hexane-1,6′-imidazo[1,5-b]isoxazol]-4′(5′H)-one

The absolute structure for the title compound, which has five chiral centres has been determined in this analysis. The supra­molecular architecture comprises parallel zigzag chains formed through N—H⋯N and C—H⋯O hydrogen bonds, as well as intra­molecular C—H⋯O, C—H⋯N and C—H⋯π inter­actions.

[μ₂-trans-1,2-Bis­(pyridin-4-yl)ethene-κ²N:N′]bis­{[1,2-bis­(pyridin-4-yl)ethene-κN]bis­[N-(2-hy­droxy­eth­yl)-N-iso­propyl­dithio­carbamato-κ²S,S′]cadmium} aceto­nitrile tetra­solvate: crystal structure and Hirshfeld surface analysis

A distorted octa­hedral cis-N₂S₄ coordination geometry is found in the title solvated bimetallic complex. The packing features supra­molecular layers sustained by O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonding.

Crystal structures of a copper(II) and the isotypic nickel(II) and palladium(II) complexes of the ligand (E)-1-[(2,4,6-tri­bromo­phen­yl)diazen­yl]naphthalen-2-ol

In the title copper(II) complex, the metal atom is coordinated by two N atoms and two O atoms from two bidentate (E)-1-[(2,4,6-tri­bromo­phen­yl)diazen­yl]naphthalen-2-ol ligands, forming a slightly distorted square-planar environment. In the isotypic nickel(II) and palladium(II) complexes, the metal atoms are located on centres of inversion, hence the metal coordination spheres have perfect square-planar geometries.

Crystal structure of 2-benzoyl­amino-N′-(4-hy­droxy­benzyl­idene)-3-(thio­phen-2-yl)prop-2-eno­hydrazide

In the crystal a combination of N—H⋯O and asymmetric bifurcated O—H⋯(N,O) hydrogen bonds link the mol­ecules into a three-dimensional network.

Synthesis, crystal structure and charge-distribution validation of β-Na₄Cu(MoO₄)₃ adopting the alluadite structure-type

A new variety of tetra­sodium copper(II) tris­[molybdate(VI)] is characterized by the presence of infinite layers of composition (Cu1/Na1)₂Mo₃O₁₄ parallel to the (100) plane, which are linked by MoO₄ tetra­hedra, forming a three-dimensional framework containing two types of hexa­gonal tunnels in which Na⁺ cations reside.

Crystal structures of three substituted 3-aryl-2-phenyl-2,3-di­hydro-4H-1,3-benzo­thia­zin-4-ones

The crystal structures of three closely related benzo­thia­zinone structures are reported. All three are conformationally similar having screw-boat puckering in the thia­zine ring and C—H⋯π-type inter­molecular inter­actions in the crystals.

Crystal structure of 2-methyl-1H-imidazol-3-ium hydrogen oxalate dihydrate

In the title mol­ecular salt 2-methyl-1H-imidazol-3-ium hydrogen oxalate dihydrate, N—H⋯(O,O) and O—H⋯O hydrogen bonds link the components into a bilayer-like assembly.

Crystal structure of bis­(2-methyl-1H-imidazole-κN³)(meso-tetra-p-tol­ylporphyrinato-κ⁴N)iron(III) perchlorate tetra­hydro­furan sesquisolvate

The crystal structure of the six-coordinate, highly ruffled, ferric porphyrinate bis­(2-methyl­imidazole)[meso-tetra­kis­(p-tol­yl)porphyrinato]iron(III) perchlorate is reported.

6-Methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide: crystal structure and Hirshfeld surface analysis

The 6-methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide coumarin derivative displays intra­molecular N—H⋯O and weak C—H⋯O hydrogen bonds, which probably contribute to the approximate planarity of the mol­ecule [dihedral angle between the coumarin and quinoline ring systems = 6.08 (6)°]. The supra­molecular structures feature C—H⋯O hydrogen bonds and π–π inter­actions, as confirmed by Hirshfeld surface analyses.

Crystal structures of two substituted thia­zolidine derivatives

In both compounds, namely 2′-ferrocenyl-6′-methyl-6a'-nitro-6′,6a',6b',7′,9′,11a'-hexa­hydro-2H-spiro­[ace­naphthyl­ene-1,11′-chromeno[3′,4′:3,4]pyrrolo­[1,2-c]thia­zol]-2-one, (I), and 6′-(4-meth­oxy­phen­yl)-6a'-nitro-6′,6a',6b',7′,9′,11a'-hexa­hydro-2H-spiro­[ace­naphthyl­ene-1,11′-chromeno[3′,4′:3,4]pyrrolo­[1,2-c]thia­zol]-2-one, (II), an intra­molecular C—H⋯O hydrogen bond forms an S(7) ring motif. In (I), mol­ecules are linked via two different C—H⋯O hydrogen bonds, forming chains along [001] and [100]. In (II), they are linked through C—H⋯O hydrogen bonds, forming dimers with an (10) ring motif while C—H⋯π inter­actions link the mol­ecules in a head-to-tail fashion, forming chains along the a-axis direction.

Distinct coordination geometries in bis­[N,N-bis­(2-meth­oxy­eth­yl)di­thio­carbamato-κ²S,S′]di­phenyltin(IV) and bis­[N-(2-meth­oxy­eth­yl)-N-methyl­dithio­carbamato-κ²S,S′]di­phenyl­tin(IV): crystal structures and Hirshfeld surface analysis

Two distinct coordination geometries, each based on a C₂S₄ donor set, are found in the title compounds, being based on an octa­hedron in (C₆H₅)₂Sn(S₂CN(Me)CH₂CH₂OMe)₂ and a skew trapezoidal bipyramid in (C₆H₅)₂Sn[S₂CN(CH₂CH₂OMe)₂]₂.

YCu(TeO₃)₂(NO₃)(H₂O)₃: a novel layered tellurite

A new layered tellurite has been synthesized, where the structural unit consists of [Cu₂(TeO₃)₄]⁴⁻ loop-branched chains of {Cu⋯Te⋯Cu⋯Te} squares, which are linked further into layers only through Y(O,H₂O)₈ polyhedra.

Crystal structure of strontium dicobalt iron(III) tris­(orthophosphate): SrCo₂Fe(PO₄)₃

The transition metal orthophosphate, SrCo₂Fe(PO₄)₃, crystallizes in an alluaudite-type structure. The chains characterizing the alluaudite structure are built up from edge-sharing [CoO₆] octa­hedra linked together by PO₄ tetra­hedra.

Crystal structure of 6,7-dihy­droxy-6,7-di­hydro-3H-imidazo[1,2-a]purin-9(5H)-one

In the crystal of the title purine derivative, mol­ecules are linked by O—H⋯N, N—H⋯O and N—H⋯N hydrogen bonds, forming a three-dimensional framework.

Crystal structure of 2-iso­propyl-5,7′-di­methyl-1′,3′,3a',6′,8a',8b'-hexa­hydro­spiro­[cyclo­hexane-1,6′-furo[3,4-d]imidazo[1,5-b]isoxazol]-8′(7′H)-one

Cyclo­addition reaction between a menthone-based chiral nitrone and 2,5-di­hydro­furan under microwave activation affords a enanti­opure cyclo­adduct in good yields and with high stereoselectivity

The crystal structures of two chalcones: (2E)-1-(5-chloro­thio­phen-2-yl)-3-(2-methyl­phen­yl)prop-2-en-1-one and (2E)-1-(anthracen-9-yl)-3-[4-(propan-2-yl)phen­yl]prop-2-en-1-one

Mol­ecules of (2E)-1-(5-chloro­thio­phen-2-yl)-3-(2-methyl­phen­yl)-prop-2-en-1-one (I) are linked into simple hydrogen-bonded C(5) chains, while three distinct conformers of (2E)-1-(anthracen-9-yl)-3-[4-(propan-2-yl)phen­yl]prop-2-en-1-one (II) co-exist in the crystal but each conformer forms hydrogen-bonded C(8) chains, albeit of two different types.

Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison

The crystal structure of anhydrous tripotassium citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.

Crystal structure of (1S,3R,8R,9R)-2,2-di­chloro-3,7,7-tri­methyl-10-methylenetri­cyclo­[6.4.0.0^1,3]dodecan-9-ol

The title compound was synthesized by treating (1S,3R,8S,9R,10S)-2,2-di­chloro-3,7,7,10-tetra­methyl-9,10-ep­oxy­tri­cyclo­[6.4.0.0^1,3]dodecane with a concentrated solution of hydro­bromic acid. It is built up from three fused rings: a cyclo­heptane ring, a cyclo­hexyl ring bearing alkene and hy­droxy substituents, and a cyclo­propane ring bearing two chlorine atoms.

Crystal structure of 4,4-di­bromo-1-(3,4-di­meth­oxy­phen­yl)-2-aza­buta-1,3-diene-1-carbo­nitrile

The substitution of the aryl group at trans position with respect to the N atom in the imine part of 4,4-dihalogeno-1,1-aryl-2-aza­buta-1,3-dienes [Ar₂C=N—C(H)=CX₂] by a CN group allows to get an almost perfectly planar mol­ecule.

Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(3-nitro­phen­yl)acetamide monohydrate and N-(2-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide

In the title 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamides, both compounds have a folded conformation about the methyl­ene C atom of the thio­acetamide bridge, with the pyrimidine ring being inclined to the benzene ring by 56.18 (6) and 67.84 (6)°. In both mol­ecules, there is an intra­molecular N—H⋯N hydrogen bond stabilizing the folded conformation.

Crystal structure of bis­[2,5-bis­(pyridin-2-yl)-1,3,4-thia­diazole-κ²N²,N³]bis­(thio­cyanato-κS)copper(II)

The structure of the title compound is similar to that of the related complexes [Co(C₁₂H₈N₄S)₂(N₃)₂] and [Ni(C₁₂H₈N₄S)₂(N₃)₂] in which the azide ion is substituted by the thio­cyanate group. The CuN₄S₂ octa­hedron is more distorted than the CoN₆ and NiN₆ octa­hedra.

Crystal structure of glycidamide: the mutagenic and genotoxic metabolite of acryl­amide

The title compound, glycidamide, was synthesized via the reaction of acrylo­nitrile and hydrogen peroxide. Both enanti­omers occur as two crystallographically independent mol­ecules in the asymmetric unit. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds forming β-sheet structures. The β-sheets are linked by weaker C—H⋯O hydrogen bonds, forming a supra­molecular three-dimensional structure.

Crystal structure of catena-poly[[aqua­bis­(4-cyano­benzoato-κO)copper(II)]-μ-N,N-di­ethyl­nicotinamide-κ²N¹:O]

The asymmetric unit of the title polymeric compound contains one Cu^II atom, one coordinating water mol­ecule, two 4-cyano­benzoate (CB) ligands and one coordinating N,N-di­ethyl­nicotinamide (DENA) mol­ecule. The DENA ligands bridge adjacent Cu²⁺ ions, forming polymeric coordination chains running along the b axis.

Crystal structure and computational study of 2,4-di­chloro-N-[(E)-(5-nitro­thio­phen-2-yl)methyl­idene]aniline

The title compound, C₁₁H₆Cl₂N₂O₂S, is a Schiff base that incorporates an N-bound 2,4-di­chloro­phenyl and a C-bound 5-nitro­thio­phene ring. The crystal structure features C—H⋯O hydrogen bonds and π–π stacking inter­actions. Geometric parameters from quantum-chemical calculations are in good agreement with experimental X-ray diffraction results.

Crystal structure of ammonium/potassium trans-bis­(N-methyl­iminodi­acetato-κ³O,N,O′)chromate(III) from synchrotron data

In the title complex, the Cr^III ion is coordinated to two methyl­iminodi­acetate (mida) dianions acting as tridentate ligands through the N atom and two O atoms of each carboxyl­ate group, in a distorted octa­hedral geometry. The partial ammonium cation is linked to two O atoms of carboxyl­ate group from neighboring mida groups through N—H⋯O hydrogen-bonding inter­actions.

Crystal structure of bergapten: a photomutagenic and photobiologically active furan­ocoumarin

The title mol­ecule, bergapten, a psoralen/furan­ocoumarin derivative, possesses photocarcinogenic and photomutagenic activity. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds, forming a three-dimensional framework.

Crystal structure of bis­(1-hexyl-N,N-di­methyl­pyridinium) bis­(maleo­nitrile­dithiol­ato)nickelate(II)

In the title salt, the1-hexyl-N,N-di­methyl­pyridinium cations possess an extended chain conformation, while the bis­(maleo­nitrile­dithiol­ato)nicklate(II) complex anion has a square-planar NiS₄ geometry comprising four S-donor atoms from two bidentate chelate comprising maleo­nitrile­dithiol­ate ligands, with the Ni²⁺ cation lying on a crystallographic mirror plane. The crystal has a layered structure consisting of alternating cations and anions.

Crystal structures of fac-tri­carbonyl­chlorido­(6,6′-dihy­droxy-2,2′-bi­pyridine)­rhenium(I) tetra­hydro­furan monosolvate and fac-bromido­tricarbon­yl(6,6′-dihy­droxy-2,2′-bi­pyridine)­manganese(I) tetra­hydro­furan monosolvate

The structures of two facially coordinated Group VII metal complexes, fac-[ReCl(6,6′-dihy­droxy-2,2′-bi­pyridine)(CO)₃]·C₄H₈O and fac-[MnBr(6,6′-dihy­droxy-2,2′-bi­pyridine)(CO)₃]·C₄H₈O, are reported. These complexes are relevant to catalysis for CO₂ reduction.

Different cation-protonation patterns in mol­ecular salts of unsymmetrical dimethyhydrazine: C₂H₉N₂·Br and C₂H₉N₂·H₂PO₃

The crystal structures of two salts of unsymmetrical dimethyl hydrazine show different protonation patterns of the cation.

Redetermination of the crystal structure of NbF₄

We present the first single-crystal X-ray structure analysis of NbF₄ and compare some structural details with those obtained from previous powder X-ray diffraction studies. NbF₄ crystallizes in the SnF₄ structure type.

Isotypic one-dimensional coordination polymers: catena-poly[[di­chlorido­cadmium]-μ-5,6-bis­(pyridin-2-yl)pyrazine-2,3-di­carboxyl­ato-κ²N⁵:N⁶] and catena-poly[[di­chlorido­mercury(II)]-μ-5,6-bis­(pyridin-2-yl)pyrazine-2,3-di­carboxyl­ato-κ²N⁵:N⁶]

The title complexes are isotypic one-dimensional coordination polymers. The metal ions are bridged by binding to the N atoms of the two pyridine rings, and have an MN₂Cl₂ bisphenoidal coordination geometry. In the crystals of both compounds, the polymer chains are linked via pairs of C—H⋯Cl hydrogen bonds, forming corrugated slabs parallel to the ac plane.

Crystal structure of 5-[(4-carb­oxy­benz­yl)­oxy]isophthalic acid

The title compound, 5-[(4-carb­oxy­benz­yl)­oxy]isophthalic acid (CIA), is non-planar with the two benzene rings being almost perpendicular to one another, making a 87.78 (7)°. In the crystal, mol­ecules are linked by three pairs of O—H⋯O hydrogen bonds, forming undulating sheets parallel to the bc plane and enclosing (8) ring motifs.

Zwitterionic 4-bromo-6-meth­oxy-2-{[tris­(hy­droxy­meth­yl)methyl]­iminiumyl­meth­yl}phenolate: crystal structure and Hirshfeld surface analysis

The title compound exists in the keto–amine tautomeric form. In the crystal, supra­molecular layers are formed by O—H⋯O hydrogen bonding.

Crystal structure of racemic [(1R,2S,3R,4S,6S)-2,6-bis­(furan-2-yl)-4-hy­droxy-4-(thio­phen-2-yl)cyclo­hexane-1,3-di­yl]bis­(thio­phen-2-yl­methanone). Corrigendum

Erratum to Acta Cryst. (2016), E72, 976–979.