New Endeavour version 1.7g

January 6, 2015

A new version 1.7g of Endeavour, our software for crystal structure solution from powder data, has just become available. The new version is a maintenance release, providing the following improvements:

• If a CIF file contains both structure parameters and diffraction data, the user will now be prompted to open the CIF file either as structure or as diffraction file.
• The "Auto Save" function is now enabled by default (cf. "Tools/Options").

In addition, a variety of bugs has been fixed:

• CIF files created by Shelx 2013 could cause trouble (hang-up or crash during file import), if they contained large data blocks with diffraction data, especially "_shelx_hkl_file" data blocks.
• The CIF data item "_space_group_name_H-M_alt" (which supersedes "_symmetry_space_group_name_H-M") was not recognized (as Hermann-Mauguin symbol). So space group recognition could fail, if no additional symmetry operations were given or the attempt to recognize the space group from symmetry operations failed.
• Some CIF files from ICSD were not read completely. (Import canceled after bibliographic data, thus no cell, space group and atomic parameter list were available. Example: Barium perchlorate (ICSD collection code 24272).)
• Function "Tools/Potential Parameters": The fitted parameters A and C were not assigned, if the reference structure contains elements with the oxidation number "undefined" (rather than zero).
• The advanced parameters "smooth_Fhkl_comparison" and "merge_reflections_Fhkl" of the "set" function were not recognized from and Endeavour script file (*.inp).
• A bug in the kernel (Enkernel.exe) affecting charged molecules has been fixed.
• A bug in the adjustment of potential parameters for molecular structures (Fit.exe) has been resolved.

Endeavour users should either use the online update function (menu "Help/Online update") or download the update to version 1.7g.

Endeavour Demo Version and Information

If you would like to learn more about Endeavour, please visit the Endeavour web page. where you can also download a demonstration version free-of-charge.