SingleCrystal: Technical Specifications

SingleCrystal for Mac is a bundled application, with all program resources, help files and user's guide saved inside a single application icon, allowing easy drag-and-drop installation. SingleCrystal for Windows is distributed as compressed installer package, ready for auto-run. The installer will automatically unzip all components and copy them to the appropriate locations on your hard drive. SingleCrystal supports drag-and-drop loading of data files, which can correspond to saved diffraction experiments, crystal structure files, or observed diffraction images. Loads saved diffraction session files, which can contain crystal structural data, simulated diffraction patterns and observed diffraction images. SingleCrystal lets you simulate diffraction patterns from single crystals, using a choice of X-rays, Neutron or Electrons. Intensities are calculated using published atomic scattering factors / neutron scattering lengths, which can be viewed and edited in the program's ASF data file. Site occupancy values and any atomic displacement parameters ('thermal ellipsoids') are also used in this calculation. SingleCrystal provides real-time controls to manipulate simulated and/or observed diffraction patterns: The Diffraction Data file contains a summary of crystal structural data, followed by a comprehensive listing of diffraction data including: hkl values, d-spacing, reciprocal d-spacing, real- and imaginary parts of the structure factor, modulus of the structure factor, phase angle and intensity. You can opt to sort the data by d-spacing, intensity, or hkl value. The Reflexions Listing file is simply a table of diffraction data (as for the Diffraction Data file), which can be previewed onscreen, sorted by column heading, then save to a text file. The Zone Axes file is a comprehensive listing of zone axes and their reciprocal lattice vectors, designed to help you index an observed diffraction pattern. For each zone axis, SingleCrystal lists the three shortest reciprocal lattice vectors. These are presented with their d-spacings, reciprocal d-spacings (d* values) plus the angles between the three vectors and the ratios between their various d* values. SingleCrystal lets you copy your diffraction pattern(s) or stereographic projection to the clipboard - using vector graphics (PDF on the Mac version, WMF on Windows). You can also export diffraction patterns or stereographic projections to disc, in a choice of pixel or vector formats: SingleCrystal comes with full-featured technical support, starting with physical support resources shipped with the program (online help and an illustrated user's guide), and including first-class technical support eligibility for registered users. Source.

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