The paper discusses recent developments in the SHELXL crystal structure refinement program, emphasizing its integration with the CIF (Crystallographic Information Framework) format for data validation and archiving. SHELXL now requires only one CIF file containing embedded reflection data and instructions for a complete structure archive. The SHREDCIF program extracts .hkl and .ins files for further refinement. Recent improvements include refinement against neutron diffraction data, treatment of H atoms, determination of absolute structure, input of partial structure factors, and refinement of twinned and disordered structures. SHELXL is freely available for Windows, Linux, and Mac OS X, and is suitable for multi-core processors.
The CIF format is crucial for data deposition, with SHELXL now including .hkl reflection data and results files in CIF. This facilitates data sharing and reduces the need for separate files. The use of CIF items at the end of .hkl files allows SHELXL to replace default values, enhancing data accuracy. The paper also highlights the importance of depositing reflection data for scientific validation, as seen in the case of potassium channel structures.
SHELXL now supports refinement against neutron diffraction data, with special facilities for H atoms. The chiral volume restraint CHIV and anisotropic refinement of H and D atoms are discussed. The RIGU rigid-bond restraint is recommended for neutron data refinement, improving the accuracy of displacement ellipsoids.
Absolute structure determination has evolved, with methods now allowing determination using Mo Kα radiation even with oxygen as the heaviest atom. The Flack parameter is estimated using post-refinement methods, and the IUCr requires Friedel opposites not to be merged in deposited data.
Estimates of standard uncertainties have been improved, with SHELXL using the number of unique reflections instead of observations. The ABIN instruction facilitates input of partial structure factors, particularly for bulk solvent models. The PART number concept is extended to handle disordered structures, with BIND instructions allowing bonds between different PART numbers.
Other new features include the XNPD instruction to prevent negative displacement parameters, the LIST 8 option for twinned structures, and the RTAB D2CG instruction for calculating distances to ring centroids. The SAME instruction is used for distance restraints, while SADI instructions handle disordered solvent molecules.
The paper concludes that SHELXL continues to evolve, with CIF becoming the standard for crystallographic data deposition. The program remains popular due to its compatibility and 'no dependencies' philosophy. The author thanks users and funding bodies for their contributions.The paper discusses recent developments in the SHELXL crystal structure refinement program, emphasizing its integration with the CIF (Crystallographic Information Framework) format for data validation and archiving. SHELXL now requires only one CIF file containing embedded reflection data and instructions for a complete structure archive. The SHREDCIF program extracts .hkl and .ins files for further refinement. Recent improvements include refinement against neutron diffraction data, treatment of H atoms, determination of absolute structure, input of partial structure factors, and refinement of twinned and disordered structures. SHELXL is freely available for Windows, Linux, and Mac OS X, and is suitable for multi-core processors.
The CIF format is crucial for data deposition, with SHELXL now including .hkl reflection data and results files in CIF. This facilitates data sharing and reduces the need for separate files. The use of CIF items at the end of .hkl files allows SHELXL to replace default values, enhancing data accuracy. The paper also highlights the importance of depositing reflection data for scientific validation, as seen in the case of potassium channel structures.
SHELXL now supports refinement against neutron diffraction data, with special facilities for H atoms. The chiral volume restraint CHIV and anisotropic refinement of H and D atoms are discussed. The RIGU rigid-bond restraint is recommended for neutron data refinement, improving the accuracy of displacement ellipsoids.
Absolute structure determination has evolved, with methods now allowing determination using Mo Kα radiation even with oxygen as the heaviest atom. The Flack parameter is estimated using post-refinement methods, and the IUCr requires Friedel opposites not to be merged in deposited data.
Estimates of standard uncertainties have been improved, with SHELXL using the number of unique reflections instead of observations. The ABIN instruction facilitates input of partial structure factors, particularly for bulk solvent models. The PART number concept is extended to handle disordered structures, with BIND instructions allowing bonds between different PART numbers.
Other new features include the XNPD instruction to prevent negative displacement parameters, the LIST 8 option for twinned structures, and the RTAB D2CG instruction for calculating distances to ring centroids. The SAME instruction is used for distance restraints, while SADI instructions handle disordered solvent molecules.
The paper concludes that SHELXL continues to evolve, with CIF becoming the standard for crystallographic data deposition. The program remains popular due to its compatibility and 'no dependencies' philosophy. The author thanks users and funding bodies for their contributions.