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Forthcoming article in Acta Crystallographica Section E Crystallographic Communications

Acta Crystallographica Section E: Crystallographic Communications is the IUCr's popular open-access structural journal. It provides a simple and easily accessible publication mechanism for inorganic, metal-organic and organic crystal structure determinati


Crystal structure of [1,2-bis­(di­phenyl­phosphan­yl)benzene]­hepta­carbonyldi-μ-hydrido-(μ3-2,4,6-tri­methyl­phenyl­phosphin­idene)-triangulo-triruthenium
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.

Crystal structure of (5-{3-[(1,4,7,10,13-penta­oxa-16-aza­cyclo­octa­decan-16-yl)carbonyl­amino]­phen­yl}-10,15,20-tri­phenyl­porphyrinato)cobalt(II)
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

6-Chloro-1-phenyl­indoline-2,3-dione: structure, non-linear optical and charge-transport properties
A polycrystalline sample of the title compound exhibits a considerable second-order non-linear optical effect (frequency doubling of 1064 nm light to output 532 nm light). In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, generating chains along the [100] direction. Based on a DFT calculation, [100] proves to be the most favourable direction for charge transport and the title crystal could be used as a hole-transport material because of its high hole mobility.

Crystal structure of N-(4-oxo-2-sulfanyl­idene-1,3-thia­zolidin-3-yl)-2-(thio­phen-3-yl)acetamide
The synthesis and crystal structure of a new thio­phene monomer containing an additional rhodanine heterocycle are reported. The crystal packing is sustained by N—H⋯O, C—H⋯O, C—H⋯S and C—H⋯π inter­actions.

Crystal structure of 2-azido-1,3-bis­(2,6-diiso­propyl­phen­yl)-1,3,2-di­aza­phospho­lidine
The synthesis, spectroscopic and crystal structure of 2-azido-1,3-bis­(2,6-diiso­propyl­phen­yl)-1,3,2-di­aza­phospho­lidine is reported.

2-[(4-Chloro­phen­yl)selan­yl]-3,4-di­hydro-2H-benzo[h]chromene-5,6-dione: crystal structure and Hirshfeld analysis
A step-like conformation about the pyranyl ring is found for the mol­ecular structure of the title compound. The three-dimensional packing is sustained by π–π, C—Cl⋯π and C—H⋯O inter­actions.

A metastable polymorphic form of the anti­fungal anilino­pyrimidine active pyrimethanil
A second metastable polymorphic form of the anti­fungal anilino­pyrimidine active pyrimethanil was isolated from an attempted co-crystallization experiment with meso-erythriol in dimethyl sulfoxide (DMSO). The origin of the polymorphic behaviour is revealed in that the conformation of each dimer present in the asymmetric unit of the structure is unique and determined by the rotation of the second mol­ecule in the dimer with respect to the first.

Three closely related (2E,2′E)-3,3′-(1,4-phenyl­ene)bis­[1-(meth­oxy­phen­yl)prop-2-en-1-ones]: supra­molecular assemblies in one dimension mediated by hydrogen bonding and C—H⋯π inter­actions
The three title compounds are centrosymmetric. Their packing features chains linked by either pairwise C—H⋯O or C—H⋯π inter­actions.

Synthesis and crystal structures of three new benzotriazolylpropanamides
The crystal structures of benzotriazolylpropanamides are governed by π–π stacking between the benzotriazolyl residues and, in the case of primary amide NH2 groups, by N—H⋯O and N—H⋯N bridging.

Crystal structure of a silver-, cobalt- and iron-based phosphate with an alluaudite-like structure: Ag1.655Co1.64Fe1.36(PO4)3
The transition metal orthophosphate Ag1.655Co1.64Fe1.36(PO4)3 crystallizes in an alluaudite-type structure. The chains characterizing the alluaudite structure are built up from edge-sharing [CoO6] and [FeO6] octa­hedra linked together by PO4 tetra­hedra. The Ag+ cations are located in two types of channels in the resulting framework.

Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-di­amine
The title compound, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit, which are far from planar. The aryl rings are inclined to one another by 58.77 (9)° in mol­ecule A and by 36.95 (8)° in mol­ecule B.

Crystal structure of calcium dinickel(II) iron(III) tris­(orthophosphate): CaNi2Fe(PO4)3
The transition metal orthophosphate CaNi2Fe(PO4)3 adopts the α-CrPO4 structure type. The structure is built up from two types of sheets, resulting in an open three-dimensional framework that delimits two types of channels in which the CaII cations are located.

Crystal structure of 4,4′-bis­[3-(piperidin-1-yl)prop-1-yn-1-yl]-1,1′-biphen­yl
The synthesis and structure of the title piperidine derivative is reported. It is one of a second generation of compounds designed and synthesized based on a very potent and selective α9α10 nicotinic acetyl­choline receptor antagonist ZZ161C, which has shown analgesic effects in a chemotherapy-induced neuropathy animal model.

Crystal structure of (3S*,4R*)-4-fluoro-3-(4-meth­oxy­phen­yl)-1-oxo-2-phenyl-1,2,3,4-tetra­hydro­iso­quinoline-4-carb­oxy­lic acid
The title compound exhibits a cis conformation with respect to the F atom and the methine H atom. It crystallized from a racemic mixture as a pure diastereomer, hence the unit-cell contains both the 3S,4R- and 3R,4S-enanti­omers.

A new example of intra­molecular C—H⋯Ni anagostic inter­actions: synthesis, crystal structure and Hirshfeld analysis of cis-bis­[4-methyl-2-(1,2,3,4-tetra­hydro­naphthalen-1-yl­idene)hydrazinecarbo­thio­amidato-κ2N1,S]nickel(II) di­methyl­formamide monosolvate
The homoleptic nickel–thio­semicarbazonate complex shows structural features including an unusual cis-coordination and trans-anagostic Ni—H intra­molecular inter­actions. In the crystal, complex and DMF solvate mol­ecules build up a one-dimensional hydrogen-bonded polymer along [010].

An infinite two-dimensional hybrid water–chloride network in a 4′-(furan-2-yl)-2,2′:6′,2′′-terpyridine nickel(II) matrix
An unprecedented two-dimensional water–chloride anionic {[(H2O)10Cl2]2−}n network has been structurally identified in a hydro­phobic matrix of the nickel(II) complex [Ni(ftpy)2]Cl2·10H2O [ftpy = 4′-(furan-2-yl)-2,2′:6′,2′′-terpyridine].

Crystal structure of 3-amino­pyridinium 1′-carb­oxy­ferrocene-1-carboxyl­ate
The title structure consists of 3-amino­pyridinium cations and 1′-carb­oxy­ferrocene-1-carboxyl­ate monoanions held together by N—H⋯O and O—H⋯O hydrogen bonds.

Crystal structure of dilead(II) oxochromate(VI) oxotellurate(IV)
The crystal structure of Pb2(CrO4)(TeO3) is isotypic with its sulfate analogue Pb2(SO4)(TeO3). Comparison between the structures is made with the COMPSTRU program.

Crystal structure of phenyl N-(3,5-di­methyl­phenyl)carbamate
The asymmetric unit of the title carbamate, contains two independent mol­ecules (A and B) with similar conformations. In the crystal, they are arranged alternately, forming –A–B–A–B– chains linked by N—H⋯O(carbon­yl) hydrogen bonds, which extend along the a-axis direction.

Crystal structure of N,N′-di­decyl­pyromellitic di­imide
The title compound comprises a central pyromellitic di­imide moiety with terminal decyl groups, with potential applications as an acaricide, insecticide and mematicide.

Secondary bonding in di­methyl­bis­(morpholine-4-carbodi­thio­ato-κ2S,S′)tin(IV): crystal structure and Hirshfeld surface analysis
In (CH3)2Sn[S2CN(CH2CH2)2O]2, a skew-trapezoidal bipyramidal coordination geometry based on a C2S4 donor set is found. Secondary Sn⋯S inter­actions lead to centrosymmetric dimeric aggregates in the crystal.

Crystal structure and electrochemical properties of [Ni(bztmpen)(CH3CN)](BF4)2 {bztmpen is N-benzyl-N,N′,N′-tris­[(6-methyl­pyridin-2-yl)meth­yl]ethane-1,2-di­amine}
The structure and electrochemical properties of a nickel tri­pyridine–di­amine complex are reported. The complex has two redox couples at −1.50 and −1.80 V (versus Fc+/0) based on nickel.

Crystal structure of a heterometallic coordination polymer: poly[di­aqua­bis­(μ7-benzene-1,3,5-tri­carboxyl­ato)dicalcium(II)copper(II)]
The CaO6 polyhedron and CuO4 quadrilateral are connected by the benzene-1,3,5-tri­carboxyl­ate anions to give a three-dimensional polymeric complex.

Crystal structure of an apremilast ethanol hemisolvate hemihydrate solvatomorph
The title compound represents another solvatomorph of apremilast, containing half of an ethanol and half of a water solvent mol­ecule per formula unit

Crystal structure of 2,2′-(ethane-1,2-di­yl)bis­(2,3-di­hydro-1H-naphtho­[1,2-e][1,3]oxazine): a prospective raw material for polybenzoxazines
The mol­ecular and crystal structures of the centrosymmetric naphthoxazine derivative is reported. In the absence of hydrogen-bonding and π–π stacking inter­actions, the crystal structure is stabilized by short C—H⋯π contacts.

Crystal structure of chlorido­[1-(4-nitro­phen­yl)thio­urea-κS]bis­(tri­phenyl­phosphane-κP)silver(I)
Reaction of silver(I) chloride with 1-(4-nitro­phen­yl)thio­urea and tri­phenyl­phosphane ligands of 1:2:1 ratio leads to the mononuclear complex [AgCl(C7H7N3O2S)(C18H15P)2]. In the crystal, bifurcated N—H⋯Cl and a weak C—H⋯O hydrogen bonds link mol­ecules into a two-dimensional network.

1,3-Bis{(E)-[4-(di­methyl­amino)­benzyl­idene]amino}­propan-2-ol: chain structure formation via an O—H⋯N hydrogen bond
The mol­ecular and crystal structure of the title Schiff base derivative is reported. O—H⋯N hydrogen bonds link mol­ecules into a supra­molecular chain along a.

Synthesis and crystal structure of a new magnesium phosphate Na3RbMg7(PO4)6
Trisodium rubidium hepta­magnesium hexakis(ortho­phosphate) exhibits a new structure type, with MgOx (x = 5 and 6) polyhedra linked directly to each other through common corners or edges and reinforced by corner-sharing with PO4 tetra­hedra. The resulting anionic three-dimensional framework leads to the formation of channels in which the Na+ cations are located, while the Rb+ cations are located in large inter­stitial cavities.

Crystal structure of a pyrazine-2,3-dicarboxamide ligand and of its silver(I) nitrate complex, a three-dimensional coordination polymer
The reaction of the ligand N2,N3-bis­(pyridin-4-ylmeth­yl)pyrazine-2,3-dicarboxamide with silver(I) nitrate led to the formation of a three-dimensional coordination polymer.

Crystal structures of three N-(3-acetyl­phen­yl)quinoline-2-carboxamides
The hydrogen-bonding inter­actions in the crystal structures of N-(5-acetyl-2-methyl­phen­yl)quinoline-2-carboxamide, N-(5-acetyl-2-bromo­phen­yl)quinoline-2-carboxamide and N-(5-acetyl-2-ethynylphen­yl)quinoline-2-carboxamide are described. The latter two compounds also exhibit π–π inter­actions.

Crystal structure of di-μ-chlorido-bis­(chlorido­{N1,N1-diethyl-N4-[(pyridin-2-yl-κN)methyl­idene]benzene-1,4-di­amine-κN4}mercury(II))
The title dinuclear mercury(II) complex, [Hg2Cl4(C16H19N3)2], synthesized from the pyridine-derived Schiff base (E)-N1,N1-diethyl-N4-[(pyridin-2-yl)methyl­idene]benzene-1,4-di­amine (DPMBD), has inversion symmetry with the five-coordinated HgII centres having distorted square-pyramidal stereochemistry comprising two N-atom donors from a bidentate chelate BPMBD ligand and three Cl-atom donors, one monodentate and two bridging.