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Acta Crystallographica. Section C, Structural Chemistry

Wei Wei Fu, Juan Li, Shu Ting Liu, Dan Zhao, Xue Zhou, Yang Tong
The bifunctional pyridine-2,3-dicarboxylic acid (H2pdc) ligand has one N atom and four O atoms, which could bind more than one Ag(I) centre with diverse binding modes. A novel infinite one-dimensional Ag(I) coordination polymer, namely catena-poly[[silver(I)-(μ2-pyridine-2,3-dicarboxylato-κ(2)N:O(3))-silver(I)-tris(μ2-5-methyl-1,3,4-thiodiazol-2-amine-κ(2)N:N')] monohydrate ethanol monosolvate], {[Ag2(C7H3NO4)(C3H5N3S)3]·H2O·C2H5OH}n, has been synthesized using H2pdc and 5-methyl-1,3,4-thiadiazol-2-amine (tda), and characterized by single-crystal X-ray diffraction...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
S S Anjana, Babu Varghese, Edamana Prasad
Phosphate esters provide a rigid and stable polymeric backbone in nucleic acids. Metal complexes with phosphate ester groups have been synthesized as structural and spectroscopic models of phosphate-containing enzymes. Dinucleating ligands are used extensively to synthesize model complexes since they provide the support required to stabilize such complexes. The crystal structures of two dinuclear Co(II) complexes, namely bis(μ-diphenyl phosphato-κ(2)O:O')bis({2-methoxy-N,N-bis[(pyridin-2-yl)methyl]aniline-κ(4)N,N',N'',O}cobalt(II)) bis(perchlorate), [Co(C12H10O4P)2(C19H19N3O)2](ClO4)2, and bis(μ-diphenyl phosphato-κ(2)O:O')bis({N,N-bis[(pyridin-2-yl)methyl]quinolin-8-amine-κ(4)N,N',N'',O}cobalt(II)) bis(perchlorate), [Co(C12H10O4P)2(C21H18N4)2](ClO4)2, with tetradentate 2-methoxy-N,N-bis[(pyridin-2-yl)methyl]aniline (L(1)) and N,N-bis[(pyridin-2-yl)methyl]quinolin-8-amine (L(2)) ligands are reported...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Rong Er Shou, Li Song, Wen Xiang Chai, Lai Shun Qin, Tian Gen Wang
Luminescent Cu(I) complexes have emerged as promising substitutes for phosphorescent emitters based on Ir, Pt and Os due to their abundance and low cost. The title heteroleptic cuprous complex, [9,9-dimethyl-4,5-bis(diphenylphosphanyl)-9H-xanthene-κ(2)P,P](2-methylquinolin-8-ol-κ(2)N,O)copper(I) hexafluorophosphate, [Cu(C10H9NO)(C39H32OP2)]PF6, conventionally abbreviated as [Cu(Xantphos)(8-HOXQ)]PF6, where Xantphos is the chelating diphosphine ligand 9,9-dimethyl-4,5-bis(diphenylphosphanyl)-9H-xanthene and 8-HOXQ is the N,O-chelating ligand 2-methylquinolin-8-ol that remains protonated at the hydroxy O atom, is described...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Marimuthu Mohana, Packianathan Thomas Muthiah, Colin D McMillen
In solid-state engineering, cocrystallization is a strategy actively pursued for pharmaceuticals. Two 1:1 cocrystals of 5-fluorouracil (5FU; systematic name: 5-fluoro-1,3-dihydropyrimidine-2,4-dione), namely 5-fluorouracil-5-bromothiophene-2-carboxylic acid (1/1), C5H3BrO2S·C4H3FN2O2, (I), and 5-fluorouracil-thiophene-2-carboxylic acid (1/1), C4H3FN2O2·C5H4O2S, (II), have been synthesized and characterized by single-crystal X-ray diffraction studies. In both cocrystals, carboxylic acid molecules are linked through an acid-acid R2(2)(8) homosynthon (O-H...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Rikako Tanaka, Nobuyuki Matsushita
The methyl viologen dication, used under the name Paraquat as an agricultural reagent, is a well-known electron-acceptor species that can participate in charge-transfer (CT) interactions. The determination of the crystal structure of this species is important for accessing the CT interaction and CT-based properties. The title hydrated salt, bis(1,1'-dimethyl-4,4'-bipyridine-1,1'-diium) hexacyanidoferrate(II) octahydrate, (C12H14N2)2[Fe(CN)6]·8H2O or (MV)2[Fe(CN)6]·8H2O [MV(2+) is the 1,1'-dimethyl-4,4'-bipyridine-1,1'-diium (methyl viologen) dication], crystallizes in the space group P21/c with one MV(2+) cation, half of an [Fe(CN)6](4-) anion and four water molecules in the asymmetric unit...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Pei Ying Guo, De Yun Ma, Hai Fu Guo
The 2-methylbiphenyl-4,4'-dicarboxylate (mbpdc(2-)) ligand has versatile coordination modes and can be used to construct multinuclear structures. Despite this, reports of the synthesis of coordination complexes involving this ligand are scarce. The title compound, poly[[triaquadi-μ3-hydroxido-hexakis(μ4-2-methylbiphenyl-4,4'-dicarboxylato)calcium(II)hexazinc(II)] monohydrate], {[CaZn6(C15H10O4)6(OH)2(H2O)3]·H2O}n, has been prepared by the hydrothermal assembly of Zn(NO3)2·6H2O, CaCl2 and 2-methylbiphenyl-4,4'-dicarboxylic acid...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Juan Liu, Yang Rong Xu, Xing Si An, Gui Ge Hou, Qing Guo Meng
In order to study the in vivo protective effect on myocardial ischemia, (20S,24R)-epoxydammarane-12β,25-diol, (V), and (20S,24S)-epoxydammarane-12β,25-diol, (VI), were synthesized through a novel synthetic route. Two key intermediates, namely (20S,24R)-3-acetyl-20,24-epoxydammarane-3β,12β,25-triol, (III) [obtained as the hemihydrate, C32H54O5·0.5H2O, (IIIa), and the ethanol hemisolvate, C32H54O5·0.5C2H5OH, (IIIb), with identical conformations but different crystal packings], and (20S,24S)-3-acetyl-20,24-epoxydammarane-3β,12β,25-triol, C32H54O5, (IV), were obtained during the synthesis...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Yan Xiao Su, Chao Zhi Zhang, Ming Xia Song
Electron-donating molecules play an important role in the development of organic solar cells. (Z)-2-(2-Phenylhydrazinylidene)acenaphthen-1(2H)-one (PDAK), C18H12N2O, was synthesized by a Schiff base reaction. The crystal structure shows that the molecules are planar and are linked together forming `face-to-face' assemblies held together by intermolecular C-H...O, π-π and C-H...π interactions. PDAK exhibits a broadband UV-Vis absorption (200-648 nm) and a low HOMO-LUMO energy gap (1.91 eV; HOMO is the highest occupied molecular orbital and LUMO is the lowest unoccupied molecular orbital), while fluorescence quenching experiments provide evidence for electron transfer from the excited state of PDAK to C60...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Cristian Paz, Daniela von Dossow, Victor Tiznado, Sebastián Suarez, Fabio D Cukiernik, Ricardo Baggio
The natural compound (1S,4S,5S,6R,7R,8R,9R,10S)-6-acetoxy-4,9,10-trihydroxy-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methanobenzo[b]oxepin-5-yl furan-3-carboxylate, C22H30O9, (I), is a β-agarofuran sesquiterpene isolated from the seeds of Maytenus boaria as part of a study of the secondary metabolites from Chilean flora. The compound presents a central structure formed by a decalin system esterified with acetate at site 1 and furan-3-carboxylate at site 9. The chirality of the skeleton can be described as 1S,4S,5S,6R,7R,8R,9R,10S, which is consistent with that suggested by NMR studies...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Evangelos Georgilis, Renate Gessmann, Anna Mitraki, Kyriacos Petratos
The peptide di-L-phenylalanine (FF) has emerged as a highly potent candidate for the development of novel nanomaterials. The unprotected peptide was dissolved in 1,1,1,3,3,3-hexafluoropropan-2-ol (HFIP) mixed with tetrahydrofuran (THF) and single crystals of the THF monosolvate, C18H20N2O3·C4H8O, were grown by slow evaporation in a `vial-in-closed-bottle' system. THF is a molecule that can only act as a hydrogen-bond acceptor. Thus, the hydrogen-bond patterns observed in the crystal structures at 100 and 299 K are different compared to that of crystals grown from water and methanol [Mason et al...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Duyen N K Pham, Mrittika Roy, James A Golen, David R Manke
The crystal structures of the first-row transition-metal series of tris(ethylenediamine-κ(2)N,N')metal(II) diacetate, [M(C2H8N2)3](CH3CO2)2, with M = Mn, Fe, Co, Ni, Cu, and Zn, are reported. The complexes are all isostructural, crystallizing in a centrosymmetric triclinic cell and possessing an asymmetric unit composed of one [M(en)3](2+) cation and two symmetrically independent acetate anions. In the unit cell, the two complex cations are inversion-generated enantiomers, possessing the energetically favoured Δ(λλλ) and Λ(δδδ) configurations...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Jian Jun Liu, Teng Liu, Chang Cang Huang
Naphthalene diimides, which are planar, chemically robust and redox-active, are an attractive class of electron-deficient dyes, which can undergo a single reversible one-electron reduction to form stable radical anions in the presence of electron donors upon irradiation. This makes them excellent candidates for organic linkers in the construction of photochromic coordination polymers. Such a photochromic one-dimensional linear coordination polymer has been prepared using N,N'-bis(3-carboxyphenyl)naphthalene-1,8:4,5-tetracarboximide (H2BBNDI)...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Ammara Shahid, Sajida Noureen, Muhammad Iqbal Choudhary, Sammer Yousuf, Maqsood Ahmed
Prednisolone acetate {systematic name: 2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl acetate}, is an ophthalmic drug that belongs to the class of corticosteroids. Its crystal structure was refined using the classical independent atom model (IAM) and a transferred multipolar atom model using the ELMAM2 database. The results of both refinements have been compared. The ELMAM2 refinement was found to be superior in terms of the refinement statistics...
June 1, 2017: 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
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