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rac-Hy­droxy­isovaleric acid

The title compound (systematic name: rac-2-hydroxy-3-methylbutanoic acid), C5H10O3, is the constitutional isomer of α-hy­droxy­butanoic acid. In the crystal, hydrogen bonds involving the alcoholic hydroxyl group give rise to centrosymmetric dimers that are extended to sheets perpendicular to the crystallographic c axis.




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2-{3-Methyl-2-[(2Z)-pent-2-en-1-yl]cyclo­pent-2-en-1-yl­idene}-N-phenylhydrazinecarbo­thio­amide. Corrigendum

In the paper by Oliveira et al. [IUCrData (2023), 8, x230971], there was an error in the name of the first author.




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N-Methyl-2-{3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclo­pent-2-en-1-yl­idene}hydrazinecarbo­thio­amide

The equimolar and hydro­chloric acid-catalysed reaction between cis-jasmone and 4-methyl­thio­semicarbazide in ethano­lic solution yields the title compound, C13H21N3S (common name: cis-jasmone 4-methyl­thio­semicarbazone). Two mol­ecules with all atoms in general positions are present in the asymmetric unit. In one of them, the carbon chain is disordered [site occupancy ratio = 0.821 (3):0.179 (3)]. The thio­semicarbazone entities [N—N—C(=S)—N] are approximately planar, with the maximum deviation from the mean plane through the selected atoms being −0.0115 (16) Å (r.m.s.d. = 0.0078 Å) for the non-disordered mol­ecule and 0.0052 (14) Å (r.m.s.d. = 0.0031 Å) for the disordered one. The mol­ecules are not planar, since the jasmone groups have a chain with sp3-hybridized carbon atoms and, in addition, the thio­semicarbazone fragments are attached to the respective carbon five-membered rings and the dihedral angles between them for each mol­ecule amount to 8.9 (1) and 6.3 (1)°. In the crystal, the mol­ecules are connected through pairs of N—H⋯S and C—H⋯S inter­actions into crystallographically independent centrosymmetric dimers, in which rings of graph-set motifs R22(8) and R21(7) are observed. A Hirshfeld surface analysis indicates that the major contributions for the crystal cohesion are from H⋯H (70.6%), H⋯S/S⋯H (16.7%), H⋯C/C⋯H (7.5%) and H⋯N/N⋯H (4.9%) inter­actions [considering the two crystallographically independent mol­ecules and only the disordered atoms with the highest s.o.f. for the evaluation].




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trans-Di­chlorido­bis­[(S)-(−)-1-(4-methyl­phen­yl)ethyl­amine-κN]palladium(II)

The title complex, [PdCl2(C9H13N)2], comprises a single mol­ecule in the asymmetric unit. The PdII atom is tetra­coordinated by two N atoms from two trans-aligned organic ligands and two Cl ligands, forming a square-planar metal coordination environment. The distances from the ortho-H atoms on the phenyl ring to the central PdII atom fall within the range 4.70–5.30 Å, precluding any significant intra­molecular Pd⋯H inter­actions.




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Di­chlorido­(4,7-dimeth­oxy-1,10-phenanthroline-κ2N,N')zinc(II)

In the title complex, [ZnCl2(C14H12N2O2)], the ZnII atom is located on a twofold rotation axis and is fourfold coordinated by two chlorido ligands and a bidentate 4,7-meth­oxy-1,10-phenanthroline ligand in a distorted tetra­hedral environment. Weak π–π stacking inter­actions between adjacent 4,7-dimeth­oxy-1,10-phenanthroline rings [centroid-to-centroid distances = 3.5969 (11) and 3.7738 (11) Å] contribute to the alignment of the complexes in layers parallel to (overline{2}01).




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2-Amino­benzoxazole–oxalic acid (2/1)

In the title compound, 2C7H7N2O+·C2O42−, proton transfer from oxalic acid to the N atom of the heterocycle has occurred to form a 2:1 molecular salt. In the extended structure, N—H⋯O hydrogen bonds link the components into [100] chains, which feature R22(8) and R44(14) loops.




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Crystal structure of Ti4Ni2C

Single crystals of the inter­metallic phase with composition Ti4Ni2C were serendipitously obtained by high-pressure sinter­ing of a mixture with initial chemical composition Ti2Ni. The Ti4Ni2C phase crystallizes in the Fdoverline{3}m space group and can be considered as a partially filled Ti2Ni structure with the C atom occupying an octa­hedral void. Ti4Ni2C is isotypic with Ti4Ni2O, Nb4Ni2C and Ta4Ni2C, all of which were studied previously by means of powder diffraction.




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Bis(2-hy­droxy-2,3-di­hydro-1H-inden-1-aminium) tetra­chlorido­palladate(II) hemihydrate

A new square-planar palladium complex salt hydrate, (C9H12NO)2[PdCl4]·0.5H2O, has been characterized. The asymmetric unit of the complex salt comprises two [PdCl4]2− dianions, four 2-hy­droxy-2,3-di­hydro-1H-inden-1-aminium cations, each derived from (1R,2S)-(+)-1-amino­indan-2-ol, and one water mol­ecule of crystallization. In the crystal, a two-dimensional layer parallel to (001) features a number of O—H⋯O, N—H⋯O, O—H⋯Cl and N—H⋯Cl hydrogen bonds.




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(4-Butyl-1-ethyl-1,2,4-triazol-5-yl­idene)[(1,2,5,6-η)-cyclo­octa-1,5-diene](tri­phenyl­phosphane)rhodium(I) tetra­fluorido­borate

In the title triazole-based N-heterocyclic carbene rhodium(I) cationic complex with a tetra­fluorido­borate counter-anion, [Rh(C8H12)(C8H15N3)(C18H15P)]BF4, which crystallizes with two cations and two anions in the asymmetric unit, the Rh center has a distorted square-planar coordination geometry with expected bond distances. Several nonclassical C—H⋯F hydrogen-bonding inter­actions help to consolidate the packing. Two of the F atoms of one of the anions are disordered over adjacent sites in a 0.814 (4):0.186 (4) ratio.




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Bis[2,6-bis­(benzimidazol-2-yl)pyridine-κ3N,N',N'']nickel(II) bis­(tri­fluoro­methane­sulfonate) diethyl ether monosolvate

In the title complex, [Ni(C19H13N5)2](CF3SO3)2·(CH3CH2)2O, the central NiII atom is sixfold coordinated by three nitro­gen atoms of each 2,6-bis­(2-benzimidazol­yl)pyridine ligand in a distorted octa­hedral geometry with two tri­fluoro­methane­sulfonate ions and a mol­ecule of diethyl ether completing the outer coordination sphere of the complex. Hydrogen bonding contributes to the organization of the asymmetric units in columns along the a axis generating a porous supra­molecular structure. The structure was refined as a two-component twin with a refined BASF value of 0.4104 (13).




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(2,2'-Bi­pyridine-κ2N,N')(4,4'-dimeth­oxy-2,2'-bipyridine-κ2N,N')palladium(II) bis­(tri­fluoro­meth­anesulfonate)

In the title complex salt, [Pd(C10H8N2)(C12H12N2O2)](CF3SO3)2, the palladium(II) atom is fourfold coordinated by two chelating ligands, 2,2'-bi­pyridine and 4,4'-dimeth­oxy-2,2'-bi­pyridine, in a distorted square-planar environment. In the crystal, weak π–π stacking inter­actions between the 2,2'-bi­pyridine rings [centroid-to-centroid distances = 3.8984 (19) Å] and between the 4,4'-dimeth­oxy-2,2'-bi­pyridine rings [centroid-to-centroid distances = 3.747 (18) Å] contribute to the alignment of the complex cations in columns parallel to the b-axis direction.




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Aqua­bis­(2,2'-bi­pyridine-κ2N,N')(isonicotinamide-κN)ruthenium(II) bis­(trifluoromethanesulfonate)

In the title complex, [Ru(C10H8N2)2(C6H6N2O)(H2O)](CF3SO3)2, the central RuII atom is sixfold coordinated by two bidentate 2,2'-bi­pyridine, an isonic­otinamide ligand, and a water mol­ecule in a distorted octa­hedral environment with tri­fluoro­methane­sulfonate ions completing the outer coordination sphere of the complex. Hydrogen bonding involving the water mol­ecule and weak π–π stacking inter­actions between the pyridyl rings in adjacent mol­ecules contribute to the alignment of the complexes in columns parallel to the c axis.




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Bis[μ-bis­(pyridin-2-yl)methanone oxime-κ3N:,N',N'']bis­[di­acetato-κ2O,O';κO-zinc(II)]

The structure of the title complex, [Zn2(C2H3O2)4(C11H9N3O)2], is triclinic containing half of the mol­ecule in the asymmetric unit. Each zinc atom is coordinated to a pyridyl and oxime nitro­gen from one di-2-pyridyl ketone oxime (dpko) ligand and a third nitro­gen from the other dpko pyridyl ring. Additionally, each zinc is coordinated to two acetato anions, one of which is bidentate and the other monodentate. The uncoordinated oxygen of the monodentate acetato group is involved in a hydrogen bond with the oxime hydrogen. The packing in the crystal is assisted by weak C—H⋯O inter­actions between acetato groups and neighboring pyridyl rings.




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1-Ethyl-3,3-di­methyl­spiro­[indoline-2,8'-phenaleno[1,9-fg]chromene]

The title pyrene-fused spiro­pyran derivative, C30H25NO, crystallizes with two mol­ecules in the asymmetric unit with dihedral angles between their fused-ring sub units of 76.20 (8) and 89.38 (9)°. In the crystal, weak C—H⋯π inter­actions link the mol­ecules into a three-dimensional network.




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Prop-2-ynyl 3-meth­oxy-4-(prop-2-yn­yloxy)benzoate

The title compound, C14H12O4, comprises of two crystallographically independent mol­ecules in the asymmetric unit, linked via C—H⋯O inter­actions to form dimeric entities. The allylic groups are twisted out of the phenyl planes with dihedral angles varying between 7.92 (13) and 25.42 (8)°. In the crystal, the packing follows a zigzag pattern along the c-axis direction. The absolute configuration of the sample could not be determined reliably.




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Crystal structure of defect scheelite-type Nd2/3[WO4]

Neodymium(III) ortho-oxidotungstate(VI) was synthesized as a side-product in an unsuccessful synthesis attempt at fluoride derivatives of neodymium tungstate in fused silica ampoules, using neodymium(III) oxide, neodymium(III) fluoride and tungsten trioxide. Violet, platelet-shaped single crystals of the title compound emerged of the bulk, which crystallize in the defect scheelite type with a trigonal dodeca­hedral coordination of oxide anions around the Nd3+ cations and the hexa­valent tungsten cations situated in the centers of oxide tetra­hedra.




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erythro-{1-Bromo-1-[(1-phenyl­eth­yl)sulfon­yl]eth­yl}benzene

The title compound, C16H17BrO2S, crystallizes as the erythro (RR/SS) isomer of a pair of sulfones that were diastereomeric due to chirality of the α-carbon atoms on the sulfone sulfur atom. The structural analysis was pivotal in showing that the 1,3 elimination reactions of these compounds, which lead to substituted stilbenes, occur with inversion at each asymmetric carbon atom. In the crystal, C—H⋯Br and C—H⋯O hydrogen bonds link the mol­ecules into a tri-periodic inter­molecular network.




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Bis[S-octyl 3-(2-methyl­propyl­idene)di­thio­carb­az­ato-κ2N3,S]nickel(II)

The central NiII atom in the title complex, [Ni(C13H25N2S2)2], is located on an inversion center and adopts a roughly square-planar coordination environment defined by two chelating N,S donor sets of two symmetry-related ligands in a trans configuration. The Ni—N and Ni—S bond lenghts are 1.9193 (14) and 2.1788 (5) Å, respectively, with a chelating N—Ni—S bond angle of 86.05 (4)°. These data are compared with those measured for similar di­thio­carbazato ligands that bear n-octyl or n-hexyl alkyl chains. Slight differences are observed with respect to the phenyl­ethyl­idene derivative where the ligands are bound cis relative to one another.




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cis,cis,cis-Di­chlorido­bis­(N4,N4-di­methyl­pyridin-4-amine-κN1)bis­(dimethyl sulfoxide-κS)ruthenium(II)

The structure of the title compound, [RuCl2(C7H10N2)2(C2H6OS)2], has monoclinic (P21/n) symmetry. The Ru—N distances of the coordination compound are influenced by the trans chloride or di­methyl­sulfoxide-κS ligands. The mol­ecular structure exhibits disorder for two of the terminal methyl groups of a dimethyl sulfoxide ligand.




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4-Fluoro-2-(phenyl­amino)­benzoic acid

The title compound, C13H10FNO2, was obtained by the reaction of 2-bromo-4-fluoro­benzoic acid with aniline. There are two independent mol­ecules, A and B, in the asymmetric unit, with slight conformational differences: the dihedral angles between the aromatic rings are 55.63 (5) and 52.65 (5)°. Both mol­ecules feature an intra­molecular N—H⋯O hydrogen bond. In the crystal, the mol­ecules are linked by pairwise O—H⋯O hydrogen bonds to form A–B acid–acid dimers and weak C—H⋯F inter­actions further connect the dimers.




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5-Bromo-2-(phenyl­amino)­benzoic acid

The title compound, C13H10BrNO2, was obtained by the reaction of 2,5-di­bromo­benzoic acid and aniline. The mol­ecule is twisted with a dihedral angle between the aromatic rings of 45.74 (11)° and an intr­amolecular N—H⋯O hydrogen bond is seen. In the crystal, pairwise O—H⋯O hydrogen bonds generate carb­oxy­lic acid inversion dimers.




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10-Bromo-N,N-di­phenyl­anthracen-9-amine

In the title compound, C26H18BrN, the dihedral angles between the anthracene ring system and the phenyl rings are 89.51 (14) and 74.03 (15)°. In the extended structure, a weak C—H⋯Br inter­action occurs, which generates [100] chains, but no significant π–π or C—H⋯π inter­actions are observed.




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Methyl N-{(1R)-2-[(meth­oxy­carbon­yl)­oxy]-1-phenyleth­yl}carbamate

The title mol­ecule, C12H15NO5, is a methyl carbamate derivative obtained by reacting (R)-2-phenyl­glycinol and methyl chloro­formate, with calcium hydroxide as heterogeneous catalyst. Supra­molecular chains are formed in the [100] direction, based on N—H⋯O hydrogen bonds between the amide and carboxyl­ate groups. These chains weakly inter­act in the crystal, and the phenyl rings do not display significant π–π inter­actions.




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{N-[1-(2-Oxidophen­yl)ethyl­idene]-dl-alaninato}(pentane-1,5-di­yl)silicon(IV)

The title SiIV complex, C16H21NO3Si, is built up by a tridentate dinegative Schiff base ligand bound to a sila­cyclo­hexane unit. The coordination geometry of the penta­coordinated SiIV atom is a distorted trigonal bipyramid. The presence of the sila­cyclo­hexane ring in the complex leads to an unusual coordination geometry of the SiIV atom with the N atom from the Schiff base ligand and an alkyl-C atom in apical positions of the trigonal bipyramid. There is a disorder of the methyl group at the imine bond with two orientations resolved for the H atoms [major orientation = 0.55 (3)]. In the crystal, C—H⋯O inter­actions are found within corrugated layers of mol­ecules parallel to the ab plane.




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2-Ferrocenyl-2-[(2-ferrocenylethen­yl)(morpholin-4-yl)meth­yl]-1,3-di­thiol­ane

The mol­ecular structure of 2-ferrocenyl-2-[(2-ferrocenylethen­yl)(morpholin-4-yl)meth­yl]-1,3-di­thiol­ane, [Fe2(C5H5)2(C19H21NOS2)] or C29H31Fe2NOS2, has the ferrocenyl fragments in a trans disposition with respect to the vinyl group. One of the methyl­ene groups is disordered over two sites with occupancies of 0.782 (13):0.218 (13). In the crystal, cyclo­penta­dienyl-C—H⋯O(morpholin­yl) inter­actions feature within helical chains parallel to the c-axis direction. The chains are connected by methyl­ene- and cyclo­penta­dienyl-C—H⋯O(cyclo­penta­dien­yl) inter­actions.




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trans-Di­bromido­tetra­kis­(5-methyl-1H-pyrazole-κN2)manganese(II)

The title compound, trans-di­bromido­tetra­kis­(5-methyl-1H-pyrazole-κN2)manganese(II), [MnBr2(C4H6N2)4] or [Mn(3-MePzH)4Br2] (1) crystallizes in the triclinic Poverline{1} space group with the cell parameters a = 7.6288 (3), b = 8.7530 (4), c = 9.3794 (4) Å and α = 90.707 (4), β = 106.138 (4), γ = 114.285 (5)°, V = 542.62 (5) Å3, T = 120 K. The asymmetric unit contains only half the mol­ecule with the manganese atom is situated on a crystallographic inversion center. The 3-MePzH ligands are present in an AABB type manner with two methyl groups pointing up and the other two down. The supra­molecular architecture is characterized by several inter­molecular C—H⋯N, N—H⋯Br, and C—H⋯π inter­actions. Earlier, a polymorphic structure of [Mn(3-MePzH)4Br2] (2) with a similar geometry and also an AABB arrangement for the pyrazole ligands was described [Reedijk et al. (1971). Inorg. Chem. 10, 2594–2599; a = 8.802 (6), b = 9.695 (5), c = 7.613 (8) Å and α = 105.12 (4), β = 114.98 (4), γ = 92.90 (3)°, V = 558.826 (5) Å3, T = 295 K]. A varying supra­molecular pattern was reported, with the structure of 1 featuring a herringbone type pattern while that of structure 2 shows a pillared network type of arrangement along the a axis. A nickel complex [Ni(3-MePzH)4Br2] isomorphic to 1 and the analogous chloro derivatives of FeII, CoII and CuII are also known.




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4-Fluoro­benzyl (Z)-2-(2-oxoindolin-3-yl­idene)hydrazine-1-carbodi­thio­ate

The title compound, C16H12FN3OS, a fluorinated di­thio­carbazate imine derivative, was synthesized by the one-pot, multi-component condensation reaction of hydrazine hydrate, carbon di­sulfide, 4-fluoro­benzyl chloride and isatin. The compound demonstrates near-planarity across much of the mol­ecule in the solid state and a Z configuration for the azomethine C=N bond. The Z form is further stabilized by the presence of an intra­molecular N—H⋯O hydrogen bond. In the extended structure, mol­ecules are linked into dimers by N—H⋯O hydrogen bonds and further connected into chains along either [2overline{1}0] or [100] by weak C—H⋯S and C—H⋯F hydrogen bonds, which further link into corrugated sheets and in combination form the overall three-dimensional network.




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Poly[(μ-2,3-diethyl-7,8-di­methyl­quinoxaline-κ2N:N)(2,3-diethyl-7,8-di­methyl­quinoxaline-κN)-μ-nitrato-κ2O:O'-nitrato-κ2O,O'-disilver(I)]

The structure of the title compound, [C14H18N2)2Ag2](NO3)2, contains subtle differences in ligand, metal, and counter-anion coordination. One quinoxaline ligand uses one of its quinoxaline N atoms to bond to one silver cation. That silver cation is bound to a second quinoxaline which, in turn, is bound to a second silver atom; thereby using both of its quinoxaline N atoms. A nitrate group bonds with one of its O atoms to the first silver and uses the same oxygen to bond to a silver atom (related by symmetry to the second), thereby forming an extended network. The second nitrate group on the other silver bonds via two nitrate O atoms; one silver cation therefore has a coordination number of three whereas the second has a coordination number of four. One of the quinoxaline ligands has a disordered ethyl group.




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Bis[2,6-bis­(1H-benzimidazol-2-yl)pyridine]ruthenium(II) bis(hexa­fluorido­phosphate) diethyl ether tris­olvate

The title compound, [Ru(C19H13N5)2](PF6)2·3C4H10O, was obtained from the reaction of Ru(bimpy)Cl3 [bimpy is 2,6-bis­(1H-benzimidazol-2-yl)pyridine] and bimpy in refluxing ethanol followed by recrystallization from diethyl ether/aceto­nitrile. At 125 K the complex has ortho­rhom­bic (Pca21) symmetry. It is remarkable that the structure is almost centrosymmetric. However, refinement in space group Pbcn leads to disorder and definitely worse results. It is of inter­est with respect to potential catalytic reduction of CO2. The structure displays N—H⋯O, N—H⋯F hydrogen bonding and significant π–π stacking and C—H⋯π stacking inter­actions.




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Ethidium benzoate methanol monosolvate

In the title salt solvate (systematic name: 8-amino-5-ethyl-6-phenyl­phenanthridin-5-ium benzoate methanol monosolvate), C21H20N3+·C6H5CO2−·CH3OH, two ethidium cations, C21H20N3+, dimerize about a twofold axis through π–π inter­actions [inter-centroid separation = 3.6137 (4) Å]. The benzoate anions are connected through hydrogen bonding with the –NH2 groups of the ethidium cations and the –OH group of the MeOH mol­ecule. The MeOH mol­ecule also accepts a hydrogen bond from the –NH2 group of the ethidium cation. The result is a one-dimensional hydrogen-bonded chain along the b-axis direction.




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Bis[2,3-bis­(thio­phen-2-yl)pyrido[3,4-b]pyrazine]­silver(I) perchlorate methanol disolvate

The title compound, [Ag(C15H9N3S2)2]ClO4·2CH3OH, is monoclinic. The AgI atom is coordinated by pyrido N atoms and is two-coordinate; however, the AgI atom has nearby O atoms that can be assumed to be weakly bonded – one from the perchlorate anion and one from the methanol solvate molecule. One of the thienyl groups on a 2,3-bis­(thio­phen-2-yl)pyrido[3,4-b]pyrazine is flipped disordered and was refined to occupancies of 68.4 (6) and 31.6 (6)%.




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mer-Bis(quinoline-2-carboxaldehyde 4-ethyl­thio­semicarbazonato)nickel(II) methanol 0.33-solvate 0.67-hydrate

In the title compound, [Ni(C13H13N4S)2]·0.33CH3OH·0.67H2O, the NiII atom is coordinated by two tridentate quinoline-2-carboxaldehyde 4-ethyl­thio­semi­car­ba­zonate ligands in a distorted octa­hedral shape. At 100 K, the crystal symmetry is monoclinic (space group P21/n). A mixture of water and methanol crystallizes with the title complex, and one of the ethyl groups in the coordinating ligands is disordered over two positions, with an occupancy ratio of 58:42. There is inter­molecular hydrogen bonding between the solvent mol­ecules and the amine and thiol­ate groups in the ligands. No other significant inter­actions are present in the crystal packing.




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Redetermination of germacrone type II based on single-crystal X-ray data

The extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C15H22O, are presented. The structural results are compared with a previous powder X-ray synchrotron study [Kaduk et al. (2022). Powder Diffr. 37, 98–104], revealing significant improvements in terms of accuracy and precision. Hirshfeld atom refinement (HAR), as well as Hirshfeld surface analysis, give insight into the inter­molecular inter­actions of germacrone type II.




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Poly[3-methyl­pyridinium [(μ2-di­hydrogen phosphito)bis(μ3-hydrogen phosphito)dizinc]]

In the title compound, {(C6H8N)[Zn2(HPO3)2(H2PO3)]}n, the constituent ZnO4, HPO3 and H2PO3 polyhedra of the inorganic component are linked into (010) sheets by Zn—O—P bonds (mean angle = 134.4°) and the layers are reinforced by O—H⋯O hydrogen bonds. The protonated templates are anchored to the inorganic sheets via bifurcated N—H⋯(O,O) hydrogen bonds.




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(2E,2'E)-1,1'-([1,1'-Biphen­yl]-4,4'-di­yl)bis­[3-(di­meth­yl­amino)­prop-2-en-1-one]

The title compound, C22H24N2O2, crystallizes in space group P21/n. The mol­ecular structure is almost planar except for a tilt of the phenyl rings. The allyl groups on both ends exhibit the trans-form and the connected N atoms show sp2 character. The mol­ecules are stacked and assembled along the c-axis direction by C—H⋯π inter­actions.




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(SC,RS)-Bromido­(N-{4-methyl-1-[(4-methyl­phenyl)sul­fan­yl]­pentan-2-yl}-N'-(pyridin-2-yl)imidazol-2-yl­idene)palladium(II) bromide

The mol­ecule of the title NCNHCS pincer N-heterocyclic carbene palladium(II) complex, [PdBr(C21H25N3S)]Br, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the five-membered chelate ring nearly planar. The six-membered chelate ring adopts an envelope conformation. Upon chelation, the sulfur atom becomes a stereogenic centre with an RS configuration induced by the chiral carbon of the precursor imidazolium salt. There are intra­molecular C—H⋯Br—Pd hydrogen bonds in the structure. The two inter­stitial Br atoms, as the counter-anion of the structure, are both located on crystallographic twofold axes and are connected to the complex cations via C—H⋯·Br hydrogen bonds.




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4-(1H-2,3-Dihydro­naphtho­[1,8-de][1,3,2]di­aza­borinin-2-yl)-1-ethylpyridin-1-ium iodide

The title compound, C17H17BN3I, is a type of di­aza­borinane featuring substitution at the 1, 2, and 3 positions of the nitro­gen–boron six-membered heterocycle. The organic mol­ecule has a planar structure, the dihedral angle between the pyridyl ring and the fused ring system being 3.46 (4)°. In the crystal, mol­ecules are stacked in a head-to-tail manner. The iodide ion makes close contacts with three organic mol­ecules and supports the alternating stack.




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4-(1H-2,3-Dihydronaphtho­[1,8-de][1,3,2]di­aza­borinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate

The cation of the title hydrated salt, C17H17BN3+·I−·H2O, is a di­aza­borinane featuring substitution at the 1, 2, and 3 positions in the nitro­gen–boron six-membered heterocycle. The cation is approximately planar with a dihedral angle between the pyridyl ring and the di­aza­borinane ring system of 5.40 (5)°. In the crystal, the cations stack along [100] in an alternating head-to-tail manner, while the iodide ion and water mol­ecule form one-dimensional hydrogen-bonded chains beside the cation stack. The cation stacks and I−–water chains are crosslinked by N—H⋯I and N—H⋯O hydrogen bonds.




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trans-Di­chlorido­bis­(secnidazole-κN3)copper(II)

The use of acetic acid (HOAc) in a reaction between CuCl2·2H2O and secnid­azole, an active pharmaceutical ingredient useful in the treatment against a variety of anaerobic Gram-positive and Gram-negative bacteria, affords the title complex, [CuCl2(C7H11N3O3)2]. This compound was previously synthesized using ethanol as solvent, although its crystal structure was not reported [Betanzos-Lara et al. (2013). Inorg. Chim. Acta, 397, 94–100]. In the mol­ecular complex, the Cu2+ cation is situated at an inversion centre and displays a square-planar coordination environment. There is a hydrogen-bonded framework based on inter­molecular O—H⋯Cl inter­actions, characterized by H⋯Cl separations of 2.28 (4) Å and O—H⋯Cl angles of 175 (3)°. The resulting supra­molecular network is based on R22(18) ring motifs, forming chains in the [010] direction.




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Methyl 2-hy­droxy-4-iodo­benzoate

The structure of the title compound, C8H7IO3, at 90 K has monoclinic (P21/c) symmetry. The extended structure is layered and displays inter­molecular and intra­molecular hydrogen bonding arising from the same OH group.




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(5-Fluoro-2,6-dioxo-1,2,3,6-tetra­hydro­pyrimidin-1-ido-κN1)(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4N)zinc(II) perchlorate

In the structure of the title complex, [Zn(C4H2FN2O2)(C10H24N4)]ClO4, the zinc(II) ion forms coordination bonds with the four nitro­gen atoms of cyclam (1,4,8,11-tetra­aza­cyclo­tetra­decane or [14]aneN4) as well as with the nitro­gen atom of a deprotonated 5-fluoro­uracil ion (FU−). Cyclam adopts a trans-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitro­gen atoms of the cyclam. FU− engages in inter­molecular hydrogen bonding with neighboring FU− mol­ecules and with the cyclam mol­ecule.




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Chlorido­(2-{(2-hy­droxy­eth­yl)[tris­(hy­droxy­meth­yl)meth­yl]amino}­ethano­lato-κ5N,O,O',O'',O''')copper(II)

The title complex, [Cu(C8H18NO5)Cl] or [Cu(H4bis-tris­)Cl], was obtained starting from the previously reported [Cu(H5bis-tris­)Cl]Cl compound. The deprotonation of the amino­polyol ligand H5bis-tris {[bis­(2-hy­droxy­eth­yl)amino]­tris­(hy­droxy­meth­yl)methane, C8H19NO5} promotes the formation of a very strong O—H⋯O inter­molecular hydrogen bond, characterized by an H⋯O separation of 1.553 (19) Å and an O—H⋯O angle of 178 (4)°. The remaining hy­droxy groups are also engaged in hydrogen bonds, forming R22(8), R44(16), R44(20) and R44(22) ring motifs, which stabilize the triperiodic supra­molecular network.




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Octa­kis(di­butyl­ammonium) deca­molybdate(VI)

In the title salt, (C8H20N)8[Mo10O34], the [Mo10O34]8− polyanion is located about an inversion centre and can be considered as a β-type octa­molybdate anion to which two additional MoO4 tetra­hedra are linked via common corners. The [Mo10O34]8− polyanions are packed in rows extending parallel to [001] and are connected to the di­butyl­ammonium counter-cations through N—H⋯O hydrogen-bonding inter­actions.




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2-(10-Bromo­anthracen-9-yl)-N-phenyl­aniline

In the title compound, C26H18BrN, the central benzene ring makes dihedral angles with its adjacent anthracene ring system and pendant benzene ring of 87.49 (13) and 62.01 (17)°, respectively. The N—H moiety is sterically blocked from forming a hydrogen bond, but weak C—H⋯π inter­actions occur in the extended structure.




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Tetra­kis(2,4,6-tri­methyl­anilido)tin(IV)

Transamination of Sn(NMe2)4 with H2NMes (Mes is 2,4,6-tri­methyl­phenyl, C9H11) led to the formation of the title compound, [Sn(C9H12N)4] or Sn(NHMes)4, which crystallizes in the tetra­gonal space group Poverline{4}21c, with four formula units per unit cell. The mol­ecular structure consists of a central tin(IV) atom, which is surrounded by four NHMes groups. Sn(NHMes)4 possesses crystallographically imposed overline{4} symmetry. The SnN4 coordination polyhedron is best described as a compressed bis­phenoid.




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(S)-2-Carb­oxy­ethyl l-cysteinyl sulfone

The title compound {systematic name: (2S)-2-aza­niumyl-3-[(2-carb­oxy­ethane)­sulfon­yl]propano­ate}, C6H11NO6S, forms enanti­opure crystals in the monoclinic space group P21 and exists as a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Both the carboxyl groups and the amino group are involved in an extensive multicentered inter­molecular hydrogen-bonding scheme. In the crystal, the diperiodic network of hydrogen bonds propagates parallel to (101) and involves inter­connected heterodromic R43(10) rings. Electrostatic forces are major contributors to the structure energy, which was estimated by DFT calculations as Etotal = −333.5 kJ mol−1.




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Ilmenite-type Na2(Fe2/3Te4/3)O6

Na2(Fe2/3Te4/3)O6 (Z = 3) or Na3(FeTe2)O9 (Z = 2), tris­odium iron(III) ditellurium(VI) nona­oxide, adopts the ilmenite (FeTiO3, Z = 6) structure type with the Ti site (site symmetry 3.) replaced by Na and the Fe site (site symmetry 3.) replaced by a mixed-occupied (FeIII,TeVI) site in a Fe:Te ratio of 1:2. Whereas the [(Fe,Te)O6] octa­hedron is only slightly distorted, the [NaO6] octa­hedron shows much stronger distortions, as revealed by a larger spread of the bond lengths and some distortion parameters.




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Poly[[{μ2-5-[(di­methyl­amino)(thioxo)meth­oxy]benzene-1,3-di­carboxyl­ato-κ4O1,O1':O3,O3'}(μ2-4,4'-di­pyridyl­amine-κ2N4:N4')cobalt(II)] di­methyl­formamide hemisolvate monohydrate]

In the crystal structure of the title compound, {[Co(C11H9NSO5)(C10H9N3)]0.5C3H7NO·H2O}n or {[Co(dmtb)(dpa)]·0.5DMF·H2O}n (dmtb2– = 5-[(di­meth­yl­amino)­thioxometh­oxy]-1,3-benzene­dicarboxyl­ate and dpa = 4,4'-di­pyridyl­amine), an assembly of periodic [Co(C11H9NSO5)(C10H9N3)]n layers extending parallel to the bc plane is present. Each layer is constituted by distorted [CoO4N2] octa­hedra, which are connected through the μ2-coordination modes of both dmtb2– and dpa ligands. Occupationally disordered water and di­meth­yl­formamide (DMF) solvent mol­ecules are located in the voids of the network to which they are connected through hydrogen-bonding inter­actions.




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2-Oxo-2H-chromen-4-yl 3,3-di­methyl­butano­ate

In the crystal of the title compound, C15H16O4, the mol­ecules are connected through C—H⋯O hydrogen bonds, generating [100] chains, which are crosslinked by weak π–π stacking inter­actions.




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Chlorido­[5,10,15,20-tetra­kis­(quinoline-7-carboxamido)­porphinato]iron(III)

The title compound, [Fe(C84H52N12O4)Cl], crystallizes in space group C2/c. The central FeIII cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position, which completes a slightly distorted square-pyramidal environment. The porphyrin macrocycle shows a characteristic ruffled-shape distortion and the iron atom is displaced out of the porphyrin plane by 0.42 Å with the average Fe—N distance being 2.054 (4) Å; the Fe—Cl bond length is 2.2042 (7) Å. Inter­molecular C—H⋯N and C—H⋯O hydrogen bonds occur in the crystal structure.