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

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https://www.readbyqxmd.com/read/27910846/industrial-inorganic-chemistry-by-mark-anthony-benvenuto-de-gruyter-2015-paperback-xiii%C3%A2-%C3%A2-197-pages-isbn-978-3-11-033032-8-price-eur-69-95-usd-98-00-gbp-52-99
#1
Patrice Berthod
No abstract text is available yet for this article.
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910845/snow-ice-and-other-wonders-of-water-a-tribute-to-the-hydrogen-bond-by-ivar-olovsson-world-scientific-2016-softcover-pp-124-price-gbp-13-00-isbn-9789814749367
#2
Enrique Espinosa
No abstract text is available yet for this article.
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910844/bonding-structure-solid-state-chemistry-by-mark-ladd-oxford-university-press-2016-pp-527-gbp-32-50-paperback-gbp-65-00-hardback-isbn-978-0-19-872995-2
#3
Ulrich Müller
No abstract text is available yet for this article.
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910843/unique-thermodynamic-relationships-for-%C3%AE-fh-o-and-%C3%AE-fg-o-for-crystalline-inorganic-salts-i-predicting-the-possible-existence-and-synthesis-of-na2so2-and-na2seo2-addendum
#4
Ángel Vegas, Joel F Liebman, H Donald Brooke Jenkins
Addendum to Vegas et al. [(2012), Acta Cryst. B68, 511-527].
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910842/comparison-of-hydrogen-bonds-and-diverse-weak-interactions-of-the-nitro-group-in-2-methyl-4-nitroanilinium-nitrate-bisulfate-and-two-hexafluoridosilicates-elementary-graph-set-approach
#5
Marek Daszkiewicz, Agnieszka Mielcarek
Crystal structures of (H2m4na)NO3 (1), (H2m4na)HSO4 (2), (H2m4na)2SiF6 (3) and (H2m4na)2SiF6·2H2O (4), where 2m4na = 2-methyl-4-nitroaniline, are presented. Two layers of interactions occur in the structures, N-H...O/F hydrogen bonds and interactions with the nitro group. Although diverse, hydrogen-bonding patterns are compared with each other by means of interrelations among elementary graph-set descriptors and descriptors of hydrogen-bonding patterns. Using mathematical relations, the gradual expansion of the ring patterns was shown in the crystal structures...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910841/incommensurate-density-modulation-in-a-na-rich-plagioclase-feldspar-z-contrast-imaging-and-single-crystal-x-ray-diffraction-study
#6
Huifang Xu, Shiyun Jin, Bruce C Noll
Plagioclase feldspars are the most abundant mineral in the Earth's crust. Intermediate plagioclase feldspars commonly display incommensurately modulated or aperiodic structures. Z-contrast images show both Ca-Na ordering and density modulation. The local structure of lamellae domains has I1-like symmetry. The neighboring lamellae domains are in an inversion twinning relationship. With a state-of-the-art X-ray diffraction unit, second-order satellite reflections (f-reflections) are observed for the first time in andesine (An45), a Na-rich e-plagioclase...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910840/-na-%C3%A2-5-mno2-13-nanorods-a-new-tunnel-structure-for-electrode-materials-determined-ab-initio-and-refined-through-a-combination-of-electron-and-synchrotron-diffraction-data
#7
Enrico Mugnaioli, Mauro Gemmi, Marco Merlini, Michele Gregorkiewitz
(Nax□1 - x)5[MnO2]13 has been synthesized with x = 0.80 (4), corresponding to Na0.31[MnO2]. This well known material is usually cited as Na0.4[MnO2] and is believed to have a romanèchite-like framework. Here, its true structure is determined, ab initio, by single-crystal electron diffraction tomography (EDT) and refined both by EDT data applying dynamical scattering theory and by the Rietveld method based on synchrotron powder diffraction data (χ(2) = 0.690, Rwp = 0.051, Rp = 0.037, RF2 = 0.035). The unit cell is monoclinic C2/m, a = 22...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910839/accurate-hydrogen-parameters-for-the-amino-acid-l-leucine
#8
Jack Binns, Simon Parsons, Garry J McIntyre
The structure of the primary amino acid L-leucine has been determined for the first time by neutron diffraction. This was made possible by the use of modern neutron Laue diffraction to overcome the previously prohibitive effects of crystal size and quality. The packing of the structure into hydrophobic and hydrophilic layers is explained by the intermolecular interaction energies calculated using the PIXEL method. Variable-temperature data collections confirmed the absence of phase transitions between 120 and 300 K in the single-crystal form...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910838/hydrogen-substituted-%C3%AE-tricalcium-phosphate-synthesized-in-organic-media
#9
Christoph Stähli, Jürg Thüring, Laëtitia Galea, Solène Tadier, Marc Bohner, Nicola Döbelin
β-Tricalcium phosphate (β-TCP) platelets synthesized in ethylene glycol offer interesting geometries for nano-structured composite bone substitutes but were never crystallographically analyzed. In this study, powder X-ray diffraction and Rietveld refinement revealed a discrepancy between the platelet structure and the known β-TCP crystal model. In contrast, a model featuring partial H for Ca substitution and the inversion of P1O4 tetrahedra, adopted from the whitlockite structure, allowed for a refinement with minimal misfits and was corroborated by HPO4(2-) absorptions in Fourier-transform IR spectra...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910837/accurate-and-efficient-representation-of-intramolecular-energy-in-ab-initio-generation-of-crystal-structures-i-adaptive-local-approximate-models
#10
Isaac Sugden, Claire S Adjiman, Constantinos C Pantelides
The global search stage of crystal structure prediction (CSP) methods requires a fine balance between accuracy and computational cost, particularly for the study of large flexible molecules. A major improvement in the accuracy and cost of the intramolecular energy function used in the CrystalPredictor II [Habgood et al. (2015). J. Chem. Theory Comput. 11, 1957-1969] program is presented, where the most efficient use of computational effort is ensured via the use of adaptive local approximate model (LAM) placement...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910836/neutron-and-high-pressure-x-ray-diffraction-study-of-hydrogen-bonded-ferroelectric-rubidium-hydrogen-sulfate
#11
Jack Binns, Garry J McIntyre, Simon Parsons
The pressure- and temperature-dependent phase transitions in the ferroelectric material rubidium hydrogen sulfate (RbHSO4) are investigated by a combination of neutron Laue diffraction and high-pressure X-ray diffraction. The observation of disordered O-atom positions in the hydrogen sulfate anions is in agreement with previous spectroscopic measurements in the literature. Contrary to the mechanism observed in other hydrogen-bonded ferroelectric materials, H-atom positions are well defined and ordered in the paraelectric phase...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910835/two-cubic-phases-in-kimzeyite-garnet-from-the-type-locality-magnet-cove-arkansas
#12
Sytle M Antao, Laura A Cruickshank
The crystal structure of an optically anisotropic kimzeyite garnet from Magnet Cove, Arkansas, USA, where it was first discovered, was refined with the Rietveld method, cubic space group, Ia\overline 3 d, and monochromatic [λ = 0.41422 (2) Å] synchrotron high-resolution powder X-ray diffraction (HRPXRD) data. The Rietveld refinement reduced χ(2) and overall R(F(2)) values are 1.840 and 0.0647, respectively. The sample, with the general garnet formula ([8])X3([6])Y2([4])Z3([4])O12, contains an intergrowth of two cubic phases that occur initially as oscillatory growth zoning, and patchy intergrowths arise later from fluid-enhanced dissolution and re-precipitation...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910834/solvates-of-selected-fenamic-acids-with-substituted-pyridines-structure-thermal-stability-and-desolvation
#13
Jacky S Bouanga Boudiombo, Ayesha Jacobs
Mefenamic acid (MA) formed solvates with 2-picoline (2PIC), 3-picoline (3PIC), 4-picoline (4PIC) and 3-chloropyridine (3CLPYR). The solvates crystallized in the space group P\bar 1 with the carboxylic acid of MA hydrogen-bonded to the nitrogen of the substituted pyridine. Tolfenamic acid (TFA) formed solvates with 2PIC and 3PIC, the crystal structures successfully solved in the space groups P21/n and Pbca, respectively. The fenamate conformation varied depending on the acid and the included solvent. Similarities were observed in the structures involving MA...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910833/cu-ii-and-zn-ii-%C3%AE-diketonate-coordination-polymers-based-on-pyrimidin-2-amine-pyrazine-and-1-2-bis-4-pyridyl-ethane
#14
Franc Perdih
Copper(II) and zinc(II) bis(4,4,4-trifluoro-1-phenylbutane-1,3-dionato) compounds with pyrimidin-2-amine (pyr2a), pyrazine (pyz) and 1,2-bis(4-pyridyl)ethane (dpet) were prepared and solid-state structures of coordination polymers [M(tfpb)2(pyr2a)]∞ [M = Cu (1), Zn (2); tfpb = 4,4,4-trifluoro-1-phenylbutane-1,3-dionate], [M(tfpb)2(pyz)]∞ [M = Cu (3), Zn (4a, 4b)] and [Cu(tfpb)2(dpet)]∞ (5), respectively, were determined by single-crystal X-ray analysis. The coordination of metal centers in all compounds is octahedral with nitrogen ligands occupying the axial positions...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910832/vacancy-pairing-and-superstructure-in-the-high-pressure-silicate-k1-5mg2si2o7h0-5-a-new-potential-host-for-potassium-in-the-deep-earth
#15
M D Welch, L Bindi, V Petříček, J Plášil
The high-pressure silicate K1.5Mg2Si2O7H0.5, synthesized and characterized by Welch et al. [(2012), Am. Mineral. 97, 1849-1857], has been re-examined with the aim of determining the nature of the superstructure noted in their study. The composition corresponds to a 1:1 combination of KMg2Si2O7H and K2Mg2Si2O7 end-members, but it is not a solid solution. Single-crystal X-ray diffraction data for one of the original K1.5Mg2Si2O7H0.5 crystals synthesized at 16 GPa/1573 K, has been collected using a much longer exposure time in order to improve the intensity statistics of weak superlattice reflections identified by Welch et al...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910831/high-z-structures-of-organic-molecules-their-diversity-and-organizing-principles
#16
Carolyn Pratt Brock
A list has been compiled of 284 well determined organic structures having more than four crystallographically independent molecules or formula units (i.e. Z' > 4). Another 22 structures were rejected because the space group or unit cell was probably misassigned; the rate for that type of error is then only 7%. The space-group frequencies are unusual; half the structures are in Sohncke groups, partly because the fraction of enantiopure structures of resolvable enantiomers is higher than for lower Z' structures...
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27910830/understanding-exceptional-polymorphs
#17
Jonathan W Steed
No abstract text is available yet for this article.
December 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27698322/highlights-in-mineralogical-crystallography-edited-by-thomas-armbruster-and-rosa-micaela-danisi-de-gruyter-2015-hardcover-pp-xii-201-price-eur-99-945-usd-140-gbp-74-99-isbn-9783110417104
#18
Koichi Momma
No abstract text is available yet for this article.
October 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27698321/communication-between-cation-environments-in-aluminosilicate-frameworks-incommensurately-modulated-crystal-structure-of-an-e-plagioclase
#19
Rie T Fredrickson, Daniel C Fredrickson
Despite being one of the most common minerals in the earth's crust the crystal structure of intermediate e-plagioclase remains only partially understood, due in a large part to its complex diffraction patterns including satellite reflections. In this article we present a detailed analysis of the structure of e-plagioclase (An44) using single-crystal X-ray diffraction measured at ambient and low temperature (T = 100 K), in which the full modulated structure is successfully refined. As in earlier studies, the diffraction pattern exhibits strong main a-reflections and weak e-satellite reflections...
October 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/27698320/topological-characterization-of-electron-density-electrostatic-potential-and-intermolecular-interactions-of-2-nitroimidazole-an-experimental-and-theoretical-study
#20
Chinnasamy Kalaiarasi, Mysore S Pavan, Poomani Kumaradhas
An experimental charge density distribution of 2-nitroimidazole was determined from high-resolution X-ray diffraction and the Hansen-Coppens multipole model. The 2-nitroimidazole compound was crystallized and a high-angle X-ray diffraction intensity data set has been collected at low temperature (110 K). The structure was solved and further, an aspherical multipole model refinement was performed up to octapole level; the results were used to determine the structure, bond topological and electrostatic properties of the molecule...
October 1, 2016: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
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