search site  |  contact us  HOME PRODUCTS DOWNLOADS SALES SUPPORT NEWS CrystalDiffract 5.1 Major upgrade lets you browse, sort and export diffraction data 3 January 2006. CrystalMaker Software Ltd is pleased to announce the immediate availability of CrystalDiffract 5.1: a major update of their powder diffraction software for Mac OS X. Update - 18 January 2006. Following Steve Jobs' announcement at Macworld, we are delighted to reveal that CrystalDiffract is officially shipping as a Universal Binary - a single application that runs natively on both PowerPC- and Intel-based Macs. Browse Diffraction Data A major new feature is the ability to browse diffraction data on screen. A new "Edit > Diffraction Data" command displays a sheet window with a data selector popup and a detailed data browser. You can quickly scroll through your diffraction listing, sorting by any of the column categories (e.g., hkl, d-spacing, x-value, intensity, multiplicity). The sort order can be reversed by clicking again on a column header. A key aspect of this new window is the ability to save your sorted data in a text file - by clicking the window's Save button. This complements the existing Export Listing command (renamed "Export Diffraction Data" in the new version), which provides a more detailed export, including crystallographic data as well as reflexions. CrystalDiffract 5.1 is a Universal Binary: a single application that runs natively on both PowerPC-based Macs, and the new Intel-based Macs. You can now browse diffraction data onscreen, sort values and export the resulting table to a text file.. A new data browser has also been created for the Edit Crystal command. You can now easily scan through structural data and sort values. You can also resize the list and rearrange columns. If a structure has atomic displacement parameters, then these values are displayed (you may need to scroll horizontally, or to resize the window horizontally so that all of these data are visible). Thermal Ellipsoid Support Also new is support for atomic displacement parameters (thermal ellipsoids). These data can be saved in CrystalMaker binary files, by CrystalMaker versions 7 (Mac) or 1.x (Windows XP). Large displacement parameters (due perhaps to thermal vibrations or positional disorder) have the effect of lowering the intensities of individual reflexions, especially at higher scattering angles. User-Defined Reflexion Generation The Preferences window has been expanded, adding a new "Profile" tab, which includes the peak profile parameters, plus some new settings. You can now specify a minimum d-spacing for the generation of reflexions. You can also opt to specify a maximum number of reflexions that should be generated. This is useful when dealing with structures that have very large unit cells. The default maximum number of reflexions is now 9000, but you can set whatever limit you choose. The program can now handle virtually unlimited numbers of reflexions (theoretical limit of 2 billion). Multiple Profile Export If multiple diffraction patterns are displayed in a diffraction window, then you can export a tab-delimited data file containing data for all selected profiles. The exported text file contains one column for the x-axis values, with subsequent columns containing intensity data for each selected profile. The tab-delimited data can easily be loaded into a graph plotting program or a spreadsheet. Other Changes Other changes include support for massive structures (more than 32,000 sites in the asymmetric unit), improved export of structure factors (data are now sorted by d-spacing); plus various interface improvements and bug fixes. Product information Download Purchase or Upgrade CrystalDiffract © 2008 CrystalMaker Software Limited. All rights reserved worldwide.