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Acta Cryst. (2013). A69, 396-407 [ doi:10.1107/S0108767313009549 ]
Application of recycling to electron automated diffraction tomography data from inorganic crystalline nanovolumes
Model of the fibrous silicate Charoite90 obtained by recycling an incomplete set (80%) of electron ADT–PED intensities.
Acta Cryst. (2013). B69, 313-328 [ doi:10.1107/S2052519213018861 ]
Why don't we find more polymorphs?
Few molecules have a uniquely favourable way of packing with themselves. The approximate symmetry in the intermolecular interactions of caffeine results in many almost equi-energetic structures, giving rise to complex disordered phases.
Acta Cryst. (2013). C69, 696-703 [ doi:10.1107/S0108270113013978 ]
1,4-Bis[2-(4-ferrocenylphenyl)ethynyl]anthraquinone from synchrotron X-ray powder diffraction
M. Sachiko, E. Nishibori, S. Aoyagi, M. Sakata, M. Takata, M. Kondo, M. Murata, R. Sakamoto and H. Nishihara
Formula: [Fe2(C5H5)2(C40H22O2)] at 90, 300 and 500 KThe crystal structure of 1,4-(FcPh)2Aq [FcPh: 2-(4-ferrocenylphenyl)-ethynyl; Aq: anthraquinone] was determined using synchrotron powder diffraction data. A direct-space method using a genetic algorithm was employed for solution. Charge densities by the maximum entropy method were employed for model improvement. The final models were obtained through Rietveld refinements. The planar Aq fragments are stacked alternately forming a one-dimensional column. The FcPh arms lie between the stacks and fill the remaining space, leaving no voids. C–H… interactions between the Ph and Fc fragments mediate packing.
C–H... interactions and HOMO of 1,4(FcPh)2Aq.
Acta Cryst. (2013). D69, 1204-1214 [ doi:10.1107/S0907444913000061 ]
How good are my data and what is the resolution?
Acta Cryst. (2013). D69, 1215-1222 [ doi:10.1107/S0907444913001121 ]
Better models by discarding data?
Comparison of refinement statistics against real and simulated data (Rfree) with data merging statistics (<I/I> and CC1/2), plotted against resolution. For this example the observed data is better than simulated data out to 1.95 Å resolution, where CC1/2 = 0.27 and <I/I> = 0.9.
Acta Cryst. (2013). E69, o1305 [ doi:10.1107/S1600536813019776 ]
Acta Cryst. (2013). F69, 738-743 [ doi:10.1107/S1744309113016539 ]
Structures of MauG in complex with quinol and quinone MADH
Complex between MauG (pink) and methylamine dehydrogenase (blue and green).
J. Appl. Cryst. (2013). 46, 1094-1104 [ doi:10.1107/S0021889813013101 ]
Solving complex open-framework structures from X-ray powder diffraction by direct-space methods using composite building units
The open-framework structure of germanate SU-66 solved from X-ray powder diffraction using the software FOX. The framework was built by Ge10(O,OH)27 (Ge10) clusters, each consisting of six GeO4 tetrahedra (in green) and four GeO6 octahedra (in red). Additional GeO4 tetrahedra not belonging to any Ge10 clusters are in blue.
J. Synchrotron Rad. (2013). 20, 777-784 [ doi:10.1107/S0909049513016567 ]
Synergistic effect of cisplatin and synchrotron irradiation on F98 gliomas growing in nude mice
(a) General model of PAT-Plat effects. Irradiation leads to cellular damages such as DNA breaks directly or indirectly via the creation of reactive oxygen species. These damages are less repaired thanks to the inhibition of repair pathways by cisplatin. The PAT-Plat reduces further the tumor blood perfusion. (b) Schematic representation of the regression (grey area) observed on a F98 glioma one month after the treatment and (c) a macrophotograph; white arrows point to the dark spots of blood vessel coagulations.
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