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Acta Crystallographica. Section C, Structural Chemistry

Nassima Bendjellal, Chahrazed Trifa, Sofiane Bouacida, Chaouki Boudaren, Mhamed Boudraa, Hocine Merazig
In coordination chemistry and crystal engineering, many factors influence the construction of coordination polymers and the final frameworks depend greatly on the organic ligands used. The diverse coordination modes of N-donor ligands have been employed to assemble metal-organic frameworks. Carboxylic acid ligands can deprotonate completely or partially when bonding to metal ions and can also act as donors or acceptors of hydrogen bonds; they are thus good candidates for the construction of supramolecular architectures...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Sri Rahayu, Jennifer S Forrester, Girish M Kale, Mojtaba Ghadiri
The crystal structure of Ce0.8Gd0.1Ho0.1O1.9 (cerium gadolinium holmium oxide) has been determined from powder X-ray diffraction data. This is a promising material for application as a solid electrolyte for intermediate-temperature solid oxide fuel cells (IT-SOFCs). Nanoparticles were prepared using a novel sodium alginate sol-gel method, where the sodium ion was exchanged with ions of interest and, after washing, the gel was calcined at 723 K in air. The crystallographic features of Gd and Ho co-doped cerium oxide were investigated around the desired operating temperatures of IT-SOFCs, i...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Jean Paul Laval, Richard Mayet
The structure of the high-temperature monoclinic variety α-SrHfF6 (strontium hafnium hexafluoride) [and of isostructural α-SrZrF6 (strontium zirconium hexafluoride)] associates Hf2F12 bipolyhedra and SrF8 snub disphenoids, forming zigzag twisted [SrF6]n layers. The distribution of the Hf and Sr polyhedra forms a three-dimensional framework which can be related to the family of anion-excess ReO3-related superstructures. α-SrHfF6 corresponds to a new ABX6 type and is compared to the other main families already described...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Charles Mebi, Nikolay Gerasimchuk, Jordan Labrecque
The structure of the previously reported complex bis(μ-naphthalene-2-thiolato-κ2S:S)bis(tricarbonyliron)(Fe-Fe), [Fe2(C10H7S)2(CO)6], has been characterized by X-ray diffraction. In the solid state, the dinuclear complex adopts a butterfly-like shape, with an equatorial-axial spatial orientation of the naphthalene groups covalently coupled to the [S2Fe2(CO)6] unit. The asymmetric unit contains three independent [(μ-naphthalene-2-thiolato)2Fe2(CO)6] molecules. These molecules show intermolecular π-π stacking interactions between the naphthalene rings, which was confirmed by Hirshfield surface analysis...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Ning Ning Ji, Zhi Qiang Shi, Hai Liang Hu
The design and synthesis of coordination polymers with a self-penetrating architecture has attracted much interest not only due to their interesting structures but also due to their potential applications. 5,5'-Bis(pyridin-4-yl)-2,2'-bithiophene (bpbp), as a conjugated bithiophene ligand, can exhibit trans and cis conformations and this can lead to the construction of a self-penetrating architecture. In addition, the semi-rigid ancillary ligand 4,4'-oxybis(benzoic acid) (H2oba) can adopt different coordination modes, resulting in coordination polymers with high-dimensional skeletons...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Shu Ying Han, Xue Niu, Jia Wang, Guo Xia Jin, Ai Liu, Jian Ping Ma
A polydentate ligand bridged by a fluorene group, namely 9,9-bis(2-hydroxyethyl)-2,7-bis(pyridin-4-yl)fluorene (L), has been prepared under solvothermal conditions in acetonitrile. Crystals of the three-dimensional metal-organic framework (MOF) poly[[[μ3-9,9-bis(2-hydroxyethyl)-2,7-bis(pyridin-4-yl)fluorene-κ3N:N':O]bis(methanol-κO)(μ-sulfato-κ2O:O')nickel(II)] methanol disolvate], {[Ni(SO4)(C27H24N2O2)(CH3OH)]·2CH3OH}n, (I), were obtained by the solvothermal reaction of L and NiSO4 in methanol. The ligand L forms a two-dimensional network in the crystallographic bc plane via two groups of O-H...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Belakavadi K Sagar, Hemmige S Yathirajan, Ravindranath S Rathore, Christopher Glidewell
Six closely related N-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]arylamides have been synthesized and structurally characterized, together with a representative reaction intermediate. In each of N-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]benzamide, C20H16ClNO2S, (I), N-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-4-phenylbenzamide, C26H20ClNO2S, (II), and 2-bromo-N-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]benzamide, C20H15BrClNO2S, (III), the molecules are disordered over two sets of atomic sites, with occupancies of 0...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Julia Sohr, Horst Schmidt, Wolfgang Voigt
For lithium halides, LiX (X = Cl, Br and I), hydrates with a water content of 1, 2, 3 and 5 moles of water per formula unit are known as phases in aqueous solid-liquid equilibria. The crystal structures of the monohydrates of LiCl and LiBr are known, but no crystal structures have been reported so far for the higher hydrates, apart from LiI·3H2O. In this study, the crystal structures of the di- and trihydrates of lithium chloride, lithium bromide and lithium iodide, and the pentahydrates of lithium chloride and lithium bromide have been determined...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Mariana Dennehy, Pilar Amo-Ochoa, Eleonora Freire, Sebastián Suárez, Emilia Halac, Ricardo Baggio
Among the potential applications of coordination polymers, electrical conductivity ranks high in technological interest. We report the synthesis, crystal structure and spectroscopic analysis of an AgI-thiosaccharinate one-dimensional coordination polymer {systematic name: catena-poly[[[aquatetrakis(μ3-1,1-dioxo-1,2-benzisothiazole-3-thiolato-κ3N:S3:S3)tetrasilver(I)]-μ2-4,4'-(propane-1,3-diyl)dipyridine-κ2N:N'] dimethyl sulfoxide hemisolvate]}, {[Ag4(C7H4NO2S2)4(C13H14N2)(H2O)]·0.5C2H6OS}n, with the 4,4'-(propane-1,3-diyl)dipyridine ligand acting as a spacer...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Evgeniy Losev, Elena Boldyreva
We report a novel 1:1 cocrystal of β-alanine with DL-tartaric acid, C3H7NO2·C4H6O6, (II), and three new molecular salts of DL-tartaric acid with β-alanine {3-azaniumylpropanoic acid-3-azaniumylpropanoate DL-tartaric acid-DL-tartrate, [H(C3H7NO2)2]+·[H(C4H5O6)2]-, (III)}, γ-aminobutyric acid [3-carboxypropanaminium DL-tartrate, C4H10NO2+·C4H5O6-, (IV)] and DL-α-aminobutyric acid {DL-2-azaniumylbutanoic acid-DL-2-azaniumylbutanoate DL-tartaric acid-DL-tartrate, [H(C4H9NO2)2]+·[H(C4H5O6)2]-, (V)}. The crystal structures of binary crystals of DL-tartaric acid with glycine, (I), β-alanine, (II) and (III), GABA, (IV), and DL-AABA, (V), have similar molecular packing and crystallographic motifs...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Peili Sun, Zongyao Zhang, Hongxia Luo, Pu Zhang, Yujun Qin, Zhi Xin Guo
A dimerized 1,3-diazaazulene derivative, namely 1,4-bis(1,3-diazaazulen-2-yl)benzene [or 2,2'-(1,4-phenylene)bis(1,3-diazaazulene)], C22H14N4, (I), has been synthesized successfully through the condensation reaction between 2-methoxytropone and benzene-1,4-dicarboximidamide hydrochloride, and was characterized by 1H NMR and 13C NMR spectroscopies, and ESI-MS. X-ray diffraction analysis reveals that (I) has a nearly planar structure with good π-electron delocalization, indicating that it might serve as a π building block...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Li Meng, Miao Li Zhu, Li Ping Lu
Bifunctional organic ligands are very popular for the design of coordination polymers because they allow the formation of a great diversity of structures. In the title coordination polymer, the new bifunctional inversion-symmetric ligand 2,5-bis(1H-1,2,4-triazol-1-yl)terephthalic acid (abbreviated as H2bttpa) links CdII cations, giving rise to the three-dimensional CdII coordination polymer catena-poly[diaqua[μ4-2,5-bis(1H-1,2,4-triazol-1-yl)terephthalato-κ4O1:O4:N4:N4']cadmium(II)], [Cd(C12H6N6O4)(H2O)2]n or [Cd(bttpa)(H2O)2]n...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Lina M Acosta Quintero, Alirio Palma, Justo Cobo, Christopher Glidewell
A versatile synthesis of multiply substituted cyclic dipeptides has been designed, based on the stepwise construction of the piperazine-2,5-dione ring using molecular fragments from four different precursor molecules. Starting from substituted 2-allylanilines, reaction with methyl 2-bromo-2-phenylacetate yields the corresponding methyl 2-(2-allylanilino)-2-phenylacetates, which react with haloacetyl chlorides to give methyl 2-[N-(2-allylphenyl)-2-haloacetamido]-2-phenylacetates, which then undergo ring closure with benzylamine to yield the corresponding cyclic dipeptides of type 4-(2-allylphenyl)-1-benzyl-3-phenylpiperazine-2,5-dione...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Elena A Buvaylo, Vladimir N Kokozay, Nataliia Yu Strutynska, Olga Yu Vassilyeva, Brian W Skelton
Guanidine is the functional group on the side chain of arginine, one of the fundamental building blocks of life. In recent years, a number of compounds based on the aminoguanidine (AG) moiety have been described as presenting high anticancer activities. The product of condensation between two molecules of AG and one molecule of formaldehyde was isolated in the protonated form as the dinitrate salt (systematic name: 2,8-diamino-1,3,4,6,7,9-hexaazanona-1,8-diene-1,9-diium dinitrate), C3H14N82+·2NO3-, (I). The cation lacks crystallographically imposed symmetry and comprises two terminal planar guanidinium groups, which share an N-C-N unit...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Satish S Bhat, Vidyanand K Revankar, Vijay Kumbar, Kishore Bhat, Vitthal A Kawade
The mechanisms of interaction of inorganic complexes with DNA are important in the design and development of new metal-based drug molecules. The limitations of cis-platin have encouraged the design and development of new metal-based target-specific anticancer drugs having reduced side effects. The complex cis-dichloridobis(1,2,5-thiadiazolo[3,4-f][1,10]phenanthroline-κ2N1,N10)copper(II), [CuCl2(C12H6N4S)2], has been synthesized and characterized. The complex crystallizes in the monoclinic space group C2/c...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Xiao Ying Lin, Qin Qin Zheng, Ling Zhu Gong, Ya Min Liu, Min Yi Liu, Xin Zhong Liu
Three new manganese(II), lead(II) and cadmium(II) coordination complexes have been prepared by reaction of N-(1H-tetrazol-5-yl)cinnamamide (HNTCA) with divalent metal salts (MnCl2, PbCl2 and CdCl2) in a mixed-solvent system, affording mononuclear to trinuclear structures namely, bis(methanol-κO)bis[5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido-κ2N1,O]manganese(II), [Mn(C10H8N5O)2(CH3OH)2], (1), bis[μ-5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido]-κ3N1,O:N2;κ3N2:N1,O-bis{aqua[5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido-κ2N1,O]lead(II)}, [Pb2(C10H8N5O)4(H2O)2], (2), and hexakis[μ2-5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido-κ3N1,O:N2]tricadmium(II), [Cd3(C10H8N5O)6], (3)...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Pamela Allan, Jean Baptiste Arlin, Alan R Kennedy, Aiden Walls
Ten isostructural single-crystal diffraction studies of mixed cation Ca/Sr salt forms of the salicylate anion are presented, namely catena-poly[[diaquacalcium(II)/strontium(II)]-bis(μ2-2-hydroxybenzoato)], [Ca1-xSrx(C7H5O3)2(H2O)2]n, where x = 0, 0.041, 0.083, 0.165, 0.306, 0.529, 0.632, 0.789, 0.835 and 1. The structure of an isostructural Sr/Ba species, namely catena-poly[[diaquastrontium(II)/barium(II)]-bis(μ2-2-hydroxybenzoato)], [Sr0.729Ba0.271(C7H5O3)2(H2O)2], is also described. The Ca/Sr structures form a series where, with increasing Sr content, the unit cell expands in both the crystallographic a and c directions (by 1...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Jitschaq A van der Horn, Martin Lutz
The X-ray crystal structure of tris[N-(2-hydroxyethyl)-2,2'-iminodiethanolato]tris(2,2',2''-nitrilotriethanolato)tetrairon(II)triiron(III) bis(perchlorate), [Fe7(C6H12NO3)3(C6H13NO3)3](ClO4)2 or [Fe7(tea)3(tea-H)3](ClO4)2 (tea-H3 is triethanolamine), is known from the literature [Liu et al. (2008). Z. Anorg. Allg. Chem. 634, 778-783] as a heptanuclear coordination cluster. The space group was given as I213 and is reinvestigated in the present study. We find a new space-group symmetry of Pa-3 and could detect O-H hydrogens, which were missing in the original publication...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Daisuke Urushihara, Toru Asaka, Koichiro Fukuda, Hiroya Sakurai
The strontium tungstate compound Sr3W2O9 was prepared by a high-pressure synthesis technique. The crystal structure was determined by single-crystal X-ray diffraction and transmission electron microscopy. The structure was found to be a hettotype structure of the high-pressure phase of Ba3W2O9, which has corner-sharing octahedra with a trigonal symmetry. Sr3W2O9 has a monoclinic unit cell of C2/c symmetry. One characteristic of the structure is the breaking of the threefold rotation symmetry existing in the high-pressure phase of Ba3W2O9...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Kinga Wzgarda-Raj, Agnieszka J Rybarczyk-Pirek, Sławomir Wojtulewski, Marcin Palusiak
Pentachloropyridine N-oxide, C5Cl5NO, crystallizes in the monoclinic space group P21/c. In the crystal structure, molecules are linked by C-Cl...Cl halogen bonds into infinite ribbons extending along the crystallographic [100] direction. These molecular aggregates are further stabilized by very short intermolecular N-oxide-N-oxide interactions into herringbone motifs. Computations based on quantum chemistry methods allowed for a more detailed description of the N-oxide-N-oxide interactions and Cl...Cl halogen bonds...
February 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
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