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Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials

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https://www.readbyqxmd.com/read/28981009/imperfections-in-crystalline-solids-by-wei-cai-and-william-d-nix-mrs-cambridge-materials-fundamentals-cambridge-university-press-2016-paperback-pp-532-price-gbp-44-99-isbn-1107123135
#1
Denis Gratias
No abstract text is available yet for this article.
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28981008/symmetry-relationships-between-crystal-structures-by-ulrich-m%C3%A3-ller-iucr-oxford-science-publications-2017-paperback-pp-352-price-gbp-29-99-isbn-9780198807209
#2
Massimo Nespolo
No abstract text is available yet for this article.
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28981007/first-line-antituberculosis-drug-pyrazinamide-its%C3%A2-pharmaceutically-relevant-cocrystals-and-a-salt
#3
Kashyap Kumar Sarmah, Trishna Rajbongshi, Sourav Bhowmick, Ranjit Thakuria
A few pyrazinamide (Pyz) cocrystals involving hydroxybenzoic/cinnamic acid derivatives [2,4-dihydroxybenzoic acid (24DHBA); 2,6-dihydroxybenzoic acid (26DHBA); 3,5-dihydroxybenzoic acid (35DHBA) and nutraceutical molecule ferulic acid (FRA)] and the first example of a molecular salt with p-toluenesulfonic acid (pTSA) have been prepared and characterized using various solid-state techniques. A high-temperature cocrystal polymorph of Pyz·FRA has been characterized from the endothermic peaks observed using differential scanning calorimetry...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28981006/investigations-of-the-phase-relations-among-e1-e2-and-c-bar-bf-1-structures-of-na-rich-plagioclase-feldspars-a-single-crystal-x-ray-diffraction-study
#4
Shiyun Jin, Huifang Xu
The subsolidus phase relations of plagioclase feldspar solid solution have been puzzling mineralogists and petrologists for decades, mainly due to the complicated structures of intermediate plagioclase at low temperature. The crystal structures of 12 Na-rich plagioclase samples are investigated by single-crystal X-ray diffraction analyses. The samples studied cover a compositional range from An21 to An49 (An is anorthite, CaAl2Si2O8), as well as a wide variety of origins, from extremely slow-cooled gabbroic rocks to pegmatite and metamorphic rocks...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28981005/3-pyridin-4-yl-acetylacetone-a-donor-ligand-towards-mercury-ii-halides-and-a-versatile-linker-for-complex-materials
#5
Khai Nghi Truong, Carina Merkens, Ulli Englert
The ditopic organic molecule 3-(pyridin-4-yl)acetylacetone (HacacPy) acts as a pyridine-type ligand towards HgX2 (X = Cl, Br, I). The nature of the anion and the ligand-to-cation ratio dominate the outcome of the reaction. Two different coordination compounds form with HgCl2, namely a ligand-rich mononuclear complex, HgCl2(HacacPy)2, and a ligand-deficient one-dimensional chain polymer, [Hg(μ-Cl)2(HacacPy)](1)∞, with five-coordinated Hg(II) cations. Two compounds are also observed for HgBr2, a molecular complex isomorphous to the chloride derivative and a chain polymer with the composition [Hg(μ-Br)Br(HacacPy)](1)∞, in which the cations are four-coordinated...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28981004/non-covalent-interactions-in-the-multicomponent-crystal-of-1-aminocyclopentane-carboxylic-acid-oxalic-acid-and-water-a-crystallographic-and-a-theoretical-approach
#6
Asiloé J Mora, Lusbely M Belandria, Gerzon E Delgado, Luis E Seijas, Angel Lunar, Rafael Almeida
Single-crystal X-ray diffraction and quantum mechanical theories were used to examine in detail the subtle nature of non-covalent interactions in the [2:1:1] multicomponent crystal of 1,1-aminocyclopentanecarboxylic acid:oxalic acid:water. The crystal, which is a hydrate salt of the amino acid with the hydrogen-oxalate ion, also contains the zwitterion of the amino acid in equal proportions. It was found that a dimeric cation [Acc5(Z)...Acc5(C)](+) bonded by an O-H...O hydrogen bond exists due to a charge transfer between acid and carboxylate groups...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28981003/predicting-displacements-of-octahedral-cations-in-ferroelectric-perovskites-using-machine-learning
#7
Prasanna V Balachandran, Toby Shearman, James Theiler, Turab Lookman
In ferroelectric perovskites, displacements of cations from the high-symmetry lattice positions in the paraelectric phase break the spatial inversion symmetry. Furthermore, the relative magnitude of ionic displacements correlate strongly with ferroelectric properties such as the Curie temperature. As a result, there is interest in predicting the relative displacements of cations prior to experiments. Here, machine learning is used to predict the average displacement of octahedral cations from its high-symmetry position in ferroelectric perovskites...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28981002/empirical-lewis-acid-strengths-for-135-cations-bonded-to-oxygen
#8
Olivier Charles Gagné, Frank Christopher Hawthorne
New and updated Lewis acid strengths are listed for 135 cations bonded to oxygen for use with published Lewis base strengths. A strong correlation between Lewis acid strength and ionization energy is shown, and correlation with electronegativity is confirmed.
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28981001/multidimensional-structural-variation-in-the-cyanotrichite-family-of-merotypes-camerolaite-3b-f-bar-1
#9
Stuart J Mills, Andrew G Christy, Georges Favreau, Valérie Galea-Clolus
A new superstructure of the mineral camerolaite, Cu6Al3(OH)18(H2O)2[Sb(OH)6](SO4), has been refined in space group P\bar 1 with unit-cell parameters aP = 7.7660 (16), bP = 8.759 (4), cP = 11.306 (2) Å, αP = 108.67 (4), βP = 83.41 (3), γP = 126.64 (2)°, V = 581.6 (3) Å(3) and Z = 1, with R1 = 0.0951 (all data). This is the first refined example of a cyanotrichite-group mineral in which long-range order of interlayer anions produces a superstructure along b, although diffuse scattering has previously been reported that corresponds to short-range order...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28981000/non-order-disorder-allotwinning-of-the-rhenium-pincer-complex-cis-re-pnp-ch2-ipr-co-2cl
#10
Mathias Glatz, Berthold Stöger, Karl Kirchner
Crystals of cis-Re[(PNP(CH2)-iPr)(CO)2Cl] (1) are made up of two geometrically non-equivalent polytypes with respective symmetries of P21/c and I2/a. The structures were determined in a concurrent refinement, taking into account overlap of diffraction spots. The polytypes are composed of layers with px121/c1 symmetry and are of the non-order-disorder (OD) type (the layer interfaces are non-equivalent). Whereas the molecules of (1) differ in both polytypes, the Re atoms are located at nearly identical positions...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28980999/the-structure-directing-amine-changes-everything-structures-and-optical-properties-of-two-dimensional-thiostannates
#11
Mette Ø Filsø, Iman Chaaban, Amer Al Shehabi, Jørgen Skibsted, Nina Lock
Two different two-dimensional thiostannates (SnS) were synthesized using tris(2-aminoethyl)amine (tren) or 1-(2-aminoethyl)piperidine (1AEP) as structure-directing agents. Both structures consist of negatively charged thiostannate layers with charge stabilizing cations sandwiched in-between. The fundamental building units are Sn3S4 broken-cube clusters connected by double sulfur bridges to form polymeric (Sn3S7(2-))n honeycomb hexagonal layers. The compounds are members of the R-SnS-1 family of structures, where R indicates the type of cation...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28980998/low-temperature-behaviour-of-k2sc-si2o6-f-determination-of-the-lock-in-phase-and-its-relationships-with-fresnoite-and-melilite-type-compounds
#12
C Hejny, L Bindi
K2Sc[Si2O6]F exhibits, at room temperature, a (3 + 2)-dimensional incommensurately modulated structure [a = 8.9878 (1), c = 8.2694 (2) Å, V = 668.01 (2) Å(3); superspace group P42/mnm(α,α,0)000s(-α,α,0)0000] with modulation wavevectors q1 = 0.2982 (4)(a* + b*) and q2 = 0.2982 (4)(-a* + b*). Its low-temperature behaviour has been studied by single-crystal X-ray diffraction. Down to 45 K, the irrational component α of the modulation wavevectors is quite constant varying from 0.2982 (4) (RT), through 0...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28980997/markedly-different-molecular-formation-in-dpp-based-small-molecule-solar-cells-probed-by-grazing-incidence-wide-angle-x-ray-scattering
#13
Yu Jin Kim, Chang Eun Song, Sanjaykumar R Suranagi, Jong Cheol Lee, Chan Eon Park
This study comprehensively explores the nanostructural properties of two diketopyrrolo[3,4-c]pyrrole-1,4-dione (DPP)-based small molecules with different alkyl side groups and their blends with the fullerene derivative PC71BM, using grazing-incidence wide-angle X-ray scattering synchrotron techniques. Preferentially relative face-on orientation within the larger and more ordered stacking phase of SM1 with its shorter side group (ethylhexyl) was observed in the majority of both pristine and blend thin films, whereas SM2 crystals showed strictly perpendicular orientation...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28980996/crystal-chemistry-and-the-role-of-ionic-radius-in-rare-earth-tetrasilicates-ba2re2si4o12f2-re-er-3-lu-3-and-ba2re2si4o13-re-la-3-ho-3
#14
Kyle Fulle, Liurukara D Sanjeewa, Colin D McMillen, Joseph W Kolis
Structural variations across a series of barium rare earth (RE) tetrasilicates are studied. Two different formulas are observed, namely those of a new cyclo-silicate fluoride, BaRE2Si4O12F2 (RE = Er(3+)-Lu(3+)) and new compounds in the Ba2RE2Si4O13 (RE = La(3+)-Ho(3+)) family, covering the whole range of ionic radii for the rare earth ions. The Ba2RE2Si4O13 series is further subdivided into two polymorphs, also showing a dependence on rare earth ionic radius (space group P{\overline 1} for La(3+)-Nd(3+), and space group C2/c for Sm(3+)-Ho(3+))...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28980995/crystal-structure-of-the-oh-dominant-gadolinite-y-analogue-y-ca-2-fe-%C3%A2-be2si2o8-oh-o-2-from-heftetjern-pegmatite-norway
#15
Nikita V Chukanov, Sergey M Aksenov, Ramiza K Rastsvetaeva, Roy Kristiansen, Igor V Pekov, Dmitriy I Belakovskiy, Konstantin V Van, Yana V Bychkova, Sergey N Britvin
A hydroxyl-dominant analogue of gadolinite-(Y) (OH-Gad) has been discovered in the Heftetjern granitic pegmatite, southern Norway, in association with late-stage rare-earth-element containing minerals. The empirical formula, based on ten O atoms per formula unit, is (Y1.285Ca0.55Ce0.07La0.04Nd0.01)Σ1.955(Fe(2+)0.57□0.43)Be2.02Si1.995O8.48(OH)1.52. The mineral is monoclinic, space group P21/c, a = 4.7514 (10), b = 7.5719 (16), c = 9.9414 (2) Å, β = 90.015 (4)°, V = 357.663 (3) Å(3) and Z = 2...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28980994/comparison-of-the-crystal-structures-and-thermochemistry-of-a-novel-soluble-guanylate-cyclase-stimulator-riociguat-and-its-solvates
#16
Xinbo Zhou, Xiurong Hu, Jianming Gu, Jianrong Zhu
Riociguat (Rio) is the first oral soluble guanylate cyclase stimulator to be approved for pulmonary arterial hypertension. In this study, form (II) of riociguat and three solvates with acetonitrile [form (III)], N,N-dimethylformamide [form (IV)] and ethyl acetate [form (V)] were crystallized. They were identified and characterized by differential scanning calorimetry, thermogravimetric analysis, X-ray powder diffraction, and their crystal structures were determined by single-crystal X-ray diffraction. No crystal structure has previously been reported for the known form (II) of riociguat...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28980993/temperature-induced-order-disorder-structural-phase-transitions-of-two-dimensional-isostructural-hexamethylenetetramine-co-crystals
#17
Tze Shyang Chia, Ching Kheng Quah
Hexamethylenetetramine-benzoic acid (1/2) (HBA) and hexamethylenetetramine-4-methylbenzoic acid (1/2) (HMBA) co-crystals undergo order-disorder structural phase transition from a low-temperature monoclinic crystal structure to a high-temperature orthorhombic crystal structure at the transition temperatures of 257.5 (5) K (Pn ↔ Fmm2) and 265.5 (5) K (P21/n ↔ Cmcm), respectively, using variable-temperature single-crystal X-ray diffraction analysis. The observed phase transitions were confirmed to be reversible first-order transitions as indicated by the sharp endothermic and exothermic peaks in the differential scanning calorimetry measurement...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28980992/a-note-on-the-distortion-theorem
#18
M S Nickolsky
The distortion theorem is a conditional statement that establishes the certain relations between the variation of the mean bond length and the variation of the valence of a central ion of a coordination polyhedron. It was found that in some principal cases the conditional part of the distortion theorem is not necessary. A combinatorial evaluation of the distortion theorem and a theoretical analysis of the bond length-bond valence correlation were performed. An extension of the distortion theorem is proposed...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28980991/crystal-structure-of-cobalt-hydroxide-carbonate-co2co3-oh-2-density-functional-theory-and-x-ray-diffraction-investigation
#19
Jorge González-López, Jeremy K Cockcroft, Ángeles Fernández-González, Amalia Jimenez, Ricardo Grau-Crespo
The cobalt carbonate hydroxide Co2CO3(OH)2 is a technologically important solid which is used as a precursor for the synthesis of cobalt oxides in a wide range of applications. It also has relevance as a potential immobilizer of the toxic element cobalt in the natural environment, but its detailed crystal structure is so far unknown. The structure of Co2CO3(OH)2 has now been investigated using density functional theory (DFT) simulations and powder X-ray diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28980990/effect-of-cationic-substitution-on-the-double-well-hydrogen-bond-potential-in-k1-x-nh4-x-3h-so4-2-proton-conductors-a-single-crystal-neutron-diffraction-study
#20
R R Choudhury, R Chitra, E V Selezneva, I P Makarova
The structure of the mixed crystal [K1-x(NH4)x]3H(SO4)2 as obtained from single-crystal neutron diffraction is compared with the previously reported room-temperature neutron structure of crystalline K3H(SO4)2. The two structures are very similar, as indicated by the high value of their isostructurality index (94.8%). It was found that the replacement of even a small amount (3%) of K(+) with NH4(+) has a significant influence on the short strong hydrogen bond connecting the two SO4(2-) ions. Earlier optical measurements had revealed that the kinetics of the superionic transition in the solid solution [K1-x(NH4)x]3H(SO4)2 are much faster than in K3H(SO4)2; this reported difference in the kinetics of the superionic phase transition in this class of crystal is explained on the basis of the difference in strength of the hydrogen-bond interactions in the two structures...
October 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
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