The importance of depositing crystallographic dataĪlthough the IUCr journals have led the way in insisting that experimental crystallographic data should be deposited, several leading chemical journals still only require the deposition of a CIF (Hall et al., 1991 ) containing just the results of the crystal structure determination and not the X-ray or neutron reflection data used to determine the structure. Multithreading is achieved using OpenMP along the lines suggested by Diederichs (2000 ), and the program is particularly suitable for multiple-core processors.Ģ.1.
#Crystal maker file to cif free#
SHELXL is compiled with the Intel ifort FORTRAN compiler using the statically linked MKL library, and is available free to academics for the 32- or 64-bit Windows, 32- or 64-bit Linux and 64-bit Mac OS X operating systems. SHELX workshops are announced on the homepage, and many of the talks given at these workshops may be downloaded there. The homepage also contains a list of registered users (but not their email addresses) currently there are over 8000 spread over more than 80 countries.
#Crystal maker file to cif download#
The programs are updated more frequently than in the past and the list of recent changes should be consulted regularly to see if it is necessary to download a new version. Readers not familiar with SHELX may find it useful to look at Sheldrick (2008 ) before reading this paper.Ī major change since 2008 is that the distribution is performed via the SHELX homepage ( ), which also provides a great deal of documentation, tutorials and other useful information. Although SHELXL may also be used for the refinement of macromolecular structures against high-resolution data, most of the new developments have concentrated on the refinement of chemical structures, such as those published in Section C of Acta Crystallographica. The present paper is intended to explain the philosophical and crystallographic background to developments between 20 in SHELXL, the program in the SHELX system responsible for crystal structure refinement. The early history has been described by Sheldrick (2008 ). Since then the program system has been developed continuously. The Show Asymmetric Unit command has been added to the window toolbar's Range popup menu.The first version of SHELX dates back to about 1970 and, after extensive testing, it was first released in 1976.Whilst both methods are equally valid, the new scheme ensures that the bent lattice is centred with respect to the starting conditions. The Selection > Bend command now uses the horizontal plot centre as its reference point, rather than the three-dimensional centre-of-gravity.This version includes a minor enhancement to the Bend command and the addition of a command to the toolbar Range menu.CrystalMaker also now correctly handles the import of Biso values, which are converted to the more-generally-used Uiso format, during thte import process.
We are pleased to report that, having reported a bug with "multi touch" on OS X 10.10.2 and later, the latest "Yosemite" update, version 10.10.4, now allows "multi touch" to work again with CrystalMaker.