Advances in automatic powder indexing: An enhanced 32-bit version of the Crysfire suite

Abstract

conference abstracts s350 ECM Nancy Acta Cryst. (2000). A56 (Supplement), s350 s10.m1.p5 Advances in automatic powder indexing: An enhanced 32-bit version of the Crysfire suite.

Rational Design of the Pore System within the Framework Aluminium Alkylenediphosphonate Series

“…[15,16] The observation of a single peak in both spectra supports the theory that the structure has Pmmn, and not P22 1 2 1 , symmetry. The 19 F NMR spectra and the observation of a peak corresponding to fluorine in the EDXA spectrum of the material are in agreement with the assignation of F1 as a fluorine atom within the structure. Figure 5.…”

“…[19] Synchrotron X-ray data were collected on a sample contained in a 0.5 mm diameter Lindemann glass capillary tube mounted on the high-resolution X-ray diffractometer at station 2.3, CCLRC Synchrotron Radiation Source (Daresbury, UK). The incident X-ray wavelength was 1.300188 ä, selected with a Si(111) monochromator.…”

“…The 31 P spectrum was recorded with a 85 % solution of H 3 PO 4 as the reference with the spectrometer operating at a frequency of 121.495 MHz, with recycle delays of 60 s and sample spinning speeds of 7 kHz. The spectrum collected for the 19 F nuclei were referenced to CFCl 3 with the spectrometer operating at a frequency of 282.4 MHz, recycle delays of 5 s and a sample spinning speed of 4.3 kHz.…”

Redox Behavior of Fe‐Mo‐O Catalysts Studied by Ultrarapid In Situ Diffraction

“…In order to confirm starting materials and basic methodology, diffraction patterns of the catalyst material, both as prepared and after reduction, were first analysed. The three component phases expected, Fe 2 (MoO 4 ) 3 , MoO 3 , and β-FeMoO 4 , account for all constituent peaks in the diffraction patterns once allowance is made for differential thermal expansion up to the operating temperature, 472°C: For Fe 2 (MoO 4 ) 3 , its two very similar allotropes [19] can be accommodated by using the high temperature form [20] extrapolated to 472°C; for MoO 3 , in-house high temperature neutron data [21] were necessary to unravel the mixed (positive/negative) expansion contributions; for β-FeMoO 4 , reliable data [22] could be found only for ambient conditions and so its 472°C diffraction peaks were identified by indexing the remaining peaks (via the Crysfire program [23] ), using the ambient unit cell as a starting guide. The peak positions of the three phases at 472°C were then all refined independently against the experimental patterns using the Celref program [24] .…”

Synthesis and Spectral Characterization Studies of New Trimethoprim-Diphenylphosphate Metal Complexes

“…Fig. 2, which is equivalent to its molecular weight [37,38]. In addition to this, fragmented peak observed at m/z 88 is due to the cleavage of -(CHOCH 3 …”