The improvements in the program SHELXL have been closely coupled with the development and increasing importance of the (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in format (for convenience, referred to simply as `a CIF') containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the.hkl and.ins files required for further with SHELXL.
Unfortunately, this results in about twice as many parameters as for a standard refinement against X-ray data, and the number of data available may well be less than for an X-ray refinement, so further restraints such as the new RIGU rigid-bond restraint (Thorn et al., 2012 ) may be required. The crystal data, experimental conditions and structure refinement parameters for the compounds (I) and (II) are presented in Table Table1. The re-crystallization of the compound ( I ) and repeated data collection with different crystal samples did not improve the R value and other statistical parameters. The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. Filename_0m.hkl – The data file type used in structure solution and refinement packages. Contains only the Miller indices, intensity and errors on intensities for each reflection.
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Crystal Structure Refinement
Recent developments in SHELXL facilitate against neutron diffraction data, the treatment of H atoms, the determination of the input of partial structure factors and the of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors. Introduction The first version of SHELX dates back to about 1970 and, after extensive testing, it was first released in 1976. Since then the program system has been developed continuously. The early history has been described by Sheldrick (2008). The present paper is intended to explain the philosophical and crystallographic background to developments between 2008 and 2015 in SHELXL, the program in the SHELX system responsible for Although SHELXL may also be used for the of macromolecular structures against high-resolution data, most of the new developments have concentrated on the of chemical structures, such as those published in Section C of Acta Crystallographica.
Readers not familiar with SHELX may find it useful to look at Sheldrick (2008) before reading this paper. A 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. 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.
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. SHELX workshops are announced on the homepage, and many of the talks given at these workshops may be downloaded there. 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. Macbook pro ios download. Multithreading is achieved using OpenMP along the lines suggested by Diederichs (2000), and the program is particularly suitable for multiple-core processors. Archiving crystallographic data To make the deposition and archiving of reflection data as simple as possible, the written by SHELXL now includes the.hkl reflection data file, embedded as text: _shelx_hkl_file.
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