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Acta Crystallographica. Section C, Structural Chemistry

Ya Jie Kong, Peng Li, Li Juan Han, Lu Tong Fan, Peng Peng Li, Shuang Yin
Fluorine is the most electronegative element and can be used as an excellent hydrogen-bond acceptor. Fluorous coordination compounds exhibit several advantageous properties, such as enhanced high thermal and oxidative stability, low polarity, weak intermolecular interactions and a small surface tension compared to hydrocarbons. C-H...F-C interactions, although weak, play a significant role in regulating the arrangement of the organic molecules in the crystalline state and stabilizing the secondary structure...
May 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Zheng Zhou, Joshua Greenough, Zheng Wei, Marina A Petrukhina
Only a few cyclooctatetraene dianion (COT) π-complexes of lanthanides have been crystallographically characterized. This first single-crystal X-ray diffraction characterization of a scandium(III) COT chloride complex, namely di-μ-chlorido-bis[(η(8)-cyclooctatetraene)(tetrahydrofuran-κO)scandium(III)], [Sc2(C8H8)2Cl2(C4H8O)2] or [Sc(COT)Cl(THF)]2 (THF is tetrahydrofuran), (1), reveals a dimeric molecular structure with symmetric chloride bridges [average Sc-Cl = 2.5972 (7) Å] and a η(8)-bound COT ligand...
May 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Cagdas Kocak, Gorkem Oylumluoglu, Adem Donmez, M Burak Coban, Ugur Erkarslan, Muhittin Aygun, Hulya Kara
Copper(II)-Schiff base complexes have attracted extensive interest due to their structural, electronic, magnetic and luminescence properties. The title novel monomeric Cu(II) complex, [Cu(C10H11N2O4)2], has been synthesized by the reaction of 3-{[(3-hydroxypropyl)imino]methyl}-4-nitrophenol (H2L) and copper(II) acetate monohydrate in methanol, and was characterized by elemental analysis, UV and IR spectroscopies, single-crystal X-ray diffraction analysis and a photoluminescence study. The Cu(II) atom is located on a centre of inversion and is coordinated by two imine N atoms, two phenoxy O atoms in a mutual trans disposition and two hydroxy O atoms in axial positions, forming an elongated octahedral geometry...
May 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Balasubramanian Sridhar, Jagadeesh Babu Nanubolu, Krishnan Ravikumar, Govindaraju Karthik, Basi Venkata Subba Reddy
Isostructurality is more likely to occur in multicomponent systems. In this context, three closely related solvates were crystallized, namely, benzene (C27H21BrO6·C6H6), toluene (C27H21BrO6·C7H8) and xylene (C27H21BrO6·C8H10) with methyl 3a-acetyl-3-(4-bromophenyl)-4-oxo-1-phenyl-3,3a,4,9b-tetrahydro-1H-furo[3,4-c]chromene-1-carboxylate, and their crystal structures determined. All three structures belong to the same space group (P-1) and display similar unit-cell dimensions and conformations, as well as isostructural crystal packings...
May 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Olga Carolina Sanchez Montilva, Federico Movilla, Maricel Gabriela Rodriguez, Florencia Di Salvo
Despite the large number of reported crystalline structures of coordination complexes bearing pyridines as ligands, the relevance of π-π interactions among these hereroaromatic systems in the stabilization of their supramolecular structures and properties is not very well documented in the recent literature. The title compound, [CoCl2(C5H6N2)2], was obtained as bright-blue crystals suitable for single-crystal X-ray diffraction analysis from the reaction of 4-aminopyridine with cobalt(II) chloride in ethanol...
May 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Elif Gungor
Binuclear and tetranuclear copper(II) complexes are of interest because of their structural, magnetic and photoluminescence properties. Of the several important configurations of tetranuclear copper(II) complexes, there are limited reports on the crystal structures and solid-state photoluminescence properties of `stepped' tetranuclear copper(II) complexes. A new Cu(II) complex, namely bis{μ3-3-[(4-methoxy-2-oxidobenzylidene)amino]propanolato}bis{μ2-3-[(4-methoxy-2-oxidobenzylidene)amino]propanolato}tetracopper(II), [Cu4(C11H13NO3)4], has been synthesized and characterized using elemental analysis, FT-IR, solid-state UV-Vis spectroscopy and single-crystal X-ray diffraction...
May 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Feng Yi Liu, Dong Mei Zhou, Xiao Lan Zhao, Jun Feng Kou
Due to their versatile coordination modes and metal-binding conformations, triazolyl ligands can provide a wide range of possibilities for the construction of supramolecular structures. Seven mononuclear transition metal complexes with different structural forms, namely aquabis[3-(4-methylphenyl)-5-(pyridin-2-yl)-1H-1,2,4-triazolato-κ(2)N(1),N(5)]zinc(II), [Zn(C14H11N4)2(H2O)], (I), bis[5-(4-methylphenyl)-3-(pyridin-2-yl)-1H-1,2,4-triazole-κ(2)N(3),N(4)]bis(nitrato-κO)zinc(II), [Zn(NO3)2(C14H12N4)2], (II), bis(methanol-κO)bis[3-(4-methylphenyl)-5-(pyridin-2-yl)-1H-1,2,4-triazolato-κ(2)N(1),N(5)]zinc(II), [Zn(C14H11N4)2(CH4O)2], (III), diiodidobis[5-(4-methylphenyl)-3-(pyridin-2-yl)-1H-1,2,4-triazole-κ(2)N(3),N(4)]cadmium(II), [CdI2(C14H12N4)2], (IV), bis[5-(4-methylphenyl)-3-(pyridin-2-yl)-1H-1,2,4-triazole-κ(2)N(3),N(4)]bis(nitrato-κO)cadmium(II), [Cd(NO3)2(C14H12N4)2], (V), aquabis[3-(4-methylphenyl)-5-(pyridin-2-yl)-1H-1,2,4-triazolato-κ(2)N(1),N(5)]cobalt(II), [Co(C14H11N4)2(H2O)], (VI), and diaquabis[3-(4-methylphenyl)-5-(pyridin-2-yl)-1H-1,2,4-triazolato-κ(2)N(1),N(5)]nickel(II), [Ni(C14H11N4)2(H2O)2], (VII), have been prepared by the reaction of transition metal salts (Zn(II), Cd(II), Co(II) and Ni(II)) with 3-(4-methylphenyl)-5-(pyridin-2-yl)-1H-1,2,4-triazole (pymphtzH) under either ambient or hydrothermal conditions...
May 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Rafika Bouchene, Jean Claude Daran, Hocine Merazig, Eric Manoury, Sofiane Bouacida
This work is part of a project studying the reactivity of a new ferrocenyl allylammonium salt, [3-(trimethylazaniumyl)prop-1-en-1-yl]ferrocene iodide, (1(+))·I(-), with different nucleophiles. With nitrogen-based nucleophiles, different ferrocenyl allylamine isomers have been synthesized successfully in good yield. Optimization of the basicity of the reaction medium has allowed selection of the best operating conditions to obtain the targeted isomer. In a similar way and in order to introduce phosphorus-containing functional groups, the reaction of ammonium salt (1(+))·I(-) with a phosphorus nucleophile, namely triphenylphosphane, was attempted...
May 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Chahrazed Trifa, Samia Mokhtari, Sofiane Bouacida, Chaouki Boudaren, Mhamed Boudraa, Hocine Merazig
Coordination of the anions of benzenecarboxylic acids with metal cations leads to coordination polymers with various structural features. Very few examples of strontium-based structures have been reported. A new three-dimensional coordination polymer, namely poly[aqua(μ12-benzene-1,2,4,5-tetracarboxylato)distrontium(II)], [Sr2(C10H2O8)(H2O)]n, has been synthesized under hydrothermal conditions and characterized by thermal analysis, vibrational spectroscopy (Raman and IR), single-crystal X-ray diffraction and powder X-ray diffraction...
May 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Magdalena Wilk-Kozubek, Katarzyna N Jarzembska, Jan Janczak, Veneta Videnova-Adrabinska
Coordination polymers are constructed from two basic components, namely metal ions, or metal-ion clusters, and bridging organic ligands. Their structures may also contain other auxiliary components, such as blocking ligands, counter-ions and nonbonding guest or template molecules. The choice or design of a suitable linker is essential. The new title zinc(II) coordination polymer, [Zn(C5H5NO3P)Cl]n, has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction and vibrational spectroscopy (FT-IR and FT-Raman)...
May 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Jenny Stenger-Smith, Indranil Chakraborty, Samantha Carrington, Pradip Mascharak
PhotoCORMs (photo-active CO-releasing molecules) have emerged as a class of CO donors where the CO release process can be triggered upon illumination with light of appropriate wavelength. We have recently reported an Mn-based photoCORM, namely [MnBr(pbt)(CO)3] [pbt is 2-(pyridin-2-yl)-1,3-benzothiazole], where the CO release event can be tracked within cellular milieu by virtue of the emergence of strong blue fluorescence. In pursuit of developing more such trackable photoCORMs, we report herein the syntheses and structural characterization of two Mn(I)-carbonyl complexes, namely fac-tricarbonylchlorido[2-(pyridin-2-yl)-1,3-benzothiazole-κ(2)N,N']manganese(I), [MnCl(C12H8N2S)(CO)3], (1), and fac-tricarbonylchlorido[2-(quinolin-2-yl)-1,3-benzothiazole-κ(2)N,N']manganese(I), [MnCl(C16H10N2S)(CO)3], (2)...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
H Cristina Geiger, Patricia L Zick, William R Roberts, David K Geiger
The synthesis of a novel benzimidazole derivative with a long-chain-ester substituent, namely methyl 8-[4-(1H-benzimidazol-2-yl)phenoxy]octanoate, (3), is reported. Ester (3) shows evidence of aggregation in solution and weak gelation ability with toluene. The octan-1-ol solvate, methyl 8-[4-(1H-benzimidazol-2-yl)phenoxy]octanoate octan-1-ol monosolvate, C22H26N2O3·C8H18O, (4), exhibits a four-molecule hydrogen-bonded motif in the solid state, with N-H...O hydrogen bonds between benzimidazole molecules and O-H...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Norman Lu, Rong Jyun Wei, Kwan Yu Lin, Mani Alagesan, Yuh Sheng Wen, Ling Kang Liu
Neutralization of 4-[(2,2,3,3-tetrafluoropropoxy)methyl]pyridine with hydrohalo acids HX (X = Cl and Br) yielded the pyridinium salts 4-[(2,2,3,3-tetrafluoropropoxy)methyl]pyridinium chloride, C9H10F4NO(+)·Cl(-), (1), and 4-[(2,2,3,3-tetrafluoropropoxy)methyl]pyridinium bromide, C9H10F4NO(+)·Br(-), (2), both carrying a fluorous side chain at the para position of the pyridinium ring. Single-crystal X-ray diffraction techniques revealed that (1) and (2) are isomorphous. The halide anions accept four hydrogen bonds from N-H, ortho-C-H and CF2-H groups...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Volodymyr Pavlyuk, Grygoriy Dmytriv, Ivan Tarasiuk, Helmut Ehrenberg
Alloys from the ternary Li-Al-Sn system have been investigated with respect to possible applications as negative electrode materials in Li-ion batteries. This led to the discovery of a new ternary compound, a superstructure of the Li13Sn5 binary compound. The ternary stannide, Li9Al4Sn5 (nonalithium tetraaluminium pentastannide; trigonal, P-3m1, hP18), crystallizes as a new structure type, which is an ordered variant of the binary Li13Sn5 structure type. One Li and one Sn site have -3m. symmetry, and all other atoms occupy sites of 3m...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Chokri Issaoui, Hammouda Chebbi, Abderrahmen Guesmi
To investigate the influence of P/As substitution on structures and electrical properties, e.g. the effect on material densities, two new solid P/As-doped solutions, Na2CoP1.60As0.40O7 (disodium cobalt diphosphorus arsenic heptaoxide) and Na2CoP1.07As0.93O7 (disodium cobalt phosphorus arsenic heptaoxide), with melilite-like structures have been synthesized by solid-state reactions. Their unit-cell parameters are in agreement with Vegard's law. The obtained structural models were investigated by the bond valence sum (BVS) and charge distribution (CHARDI) validation tools and, for the latter, the structures are described as being built on anion-centred polyhedra...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Graham Smith, Urs D Wermuth
Structures having the unusual protonated 4-arsonoanilinium species, namely in the hydrochloride salt, C6H9AsNO3(+)·Cl(-), (I), and the complex salts formed from the reaction of (4-aminophenyl)arsonic acid (p-arsanilic acid) with copper(II) sulfate, i.e. hexaaquacopper(II) bis(4-arsonoanilinium) disulfate dihydrate, (C6H9AsNO3)2[Cu(H2O)6](SO4)2·2H2O, (II), with copper(II) chloride, i.e. poly[bis(4-arsonoanilinium) [tetra-μ-chlorido-cuprate(II)]], {(C6H9AsNO3)2[CuCl4]}n, (III), and with cadmium chloride, i...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Boris B Averkiev, Iryna Davydenko, Xu Wang, Stephen Barlow, Seth R Marder
Nucleophilic substitution of F atoms in 5,6-difluorobenzo[c][1,2,5]thiadiazole (DFBT) for carbazole could be potentially interesting as a novel way of synthesizing building blocks for new conjugated materials for applications in organic chemistry. The crystal structures of 5,6-bis(9H-carbazol-9-yl)benzo[c][1,2,5]thiadiazole (DCBT), C30H18N4S, and its hydrate, C30H18N4S·0.125H2O, were investigated using single-crystal X-ray analysis. The hydrate contains two symmetry-independent DCBT molecules. The dihedral angles between the plane of the central benzothiadiazole fragment and that of the carbazole units vary between 50...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Xu Wei, Jian Hua Li, Qiu Ying Huang, Xiang Ru Meng
The unsymmetrical N-heterocyclic ligand 1-[(benzotriazol-1-yl)methyl]-1H-1,3-imidazole (bmi) has three potential N-atom donors and can act in monodentate or bridging coordination modes in the construction of complexes. In addition, the bmi ligand can adopt different coordination conformations, resulting in complexes with different structures due to the presence of the flexible methylene spacer. Two new complexes, namely bis{1-[(benzotriazol-1-yl)methyl]-1H-1,3-imidazole-κN(3)}dibromidomercury(II), [HgBr2(C10H9N5)2], and bis{1-[(benzotriazol-1-yl)methyl]-1H-1,3-imidazole-κN(3)}diiodidomercury(II), [HgI2(C10H9N5)2], have been synthesized through the self-assembly of bmi with HgBr2 or HgI2...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Yun Deng Wu, Xiao Lei Zhang, Xiao Hong Liu, Jian Xu, Mei Zhang, Kun Shen, Si Han Zhang, Yong Mei He, Yan Ma, Ai Hua Zhang
Apremilast (AP) {systematic name: (S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-4-acetamidoisoindoline-1,3-dione} is an inhibitor of phosphodieasterase-4 (PDE4) and is indicated for the treatment of adult patients with active psoriatic arthritis. The ability of AP to form solvates has been investigated and three solvatomorphs of AP, namely, the AP ethyl acetate hemisolvate, C22H24N2O7S·0.5C4H8O2, the AP toluene hemisolvate, C22H24N2O7S·0.5C7H8, and the AP dichloromethane monosolvate, C22H24N2O7S·CH2Cl2, were obtained...
April 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Belakavadi K Sagar, Kachigere B Harsha, Hemmige S Yathirajan, Kanchugarakoppal S Rangappa, Ravindranath S Rathore, Christopher Glidewell
In each of 1-(4-fluorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C21H19F4N3O2S, (I), 1-(4-chlorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C21H19ClF3N3O2S, (II), and 1-(3-methylphenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C22H22F3N3O2S, (III), the reduced pyridine ring adopts a half-chair conformation with the methylsulfonyl substituent occupying an equatorial site...
March 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
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