Received 21 October 2014 Accepted 2 November 2014 | George M. Sheldrick
The article discusses the improvements and developments in the crystal structure refinement program *SHELXL* since 2008, particularly focusing on the integration with the CIF (Crystallographic Information Framework) format for data deposition and archiving. The key highlights include:
1. **CIF Format**: The CIF format now includes embedded reflection data and *SHELXL* instructions, simplifying the archiving process. The program *SHREDCIF* can extract the necessary .hkl and .ins files for further refinement.
2. **Neutron Diffraction Data**: *SHELXL* has been updated to facilitate refinement against neutron diffraction data, including the treatment of H atoms and the determination of absolute structure.
3. **H Atom Treatment**: Special facilities have been added for the anisotropic refinement of H and D atoms against neutron data, using geometric restraints and chiral volume restraints.
4. **Absolute Structure Determination**: The method for determining absolute structure has evolved, with new approaches using Bayesian methods or quotients of Friedel opposites providing more accurate estimates of the Flack parameter and its standard uncertainty.
5. **Standard Uncertainty Estimates**: The program now uses the number of unique reflections defined by the Laue group to estimate standard uncertainties, improving the realism of the estimates.
6. **Input of Partial Structure Factors**: The ABIN instruction allows for the input of partial structure factors, facilitating the use of the SQUEEZE facility in *PLATON* for macromolecular refinement.
7. **Disordered Structures**: The PART number concept has been extended to handle more complex disordered structures, with new instructions like BIND for generating correct connectivity tables.
8. **Other New Features**: Additional features include the XMPD instruction to prevent instability in refinement, the LIST 8 option for detwinned and merged data, and the RTAB D22G instruction for calculating distances and standard uncertainties.
The article concludes by emphasizing the continuous development of *SHELXL* and its compatibility with modern computer hardware, as well as its "no dependencies" philosophy, which makes it widely used in the scientific community.The article discusses the improvements and developments in the crystal structure refinement program *SHELXL* since 2008, particularly focusing on the integration with the CIF (Crystallographic Information Framework) format for data deposition and archiving. The key highlights include:
1. **CIF Format**: The CIF format now includes embedded reflection data and *SHELXL* instructions, simplifying the archiving process. The program *SHREDCIF* can extract the necessary .hkl and .ins files for further refinement.
2. **Neutron Diffraction Data**: *SHELXL* has been updated to facilitate refinement against neutron diffraction data, including the treatment of H atoms and the determination of absolute structure.
3. **H Atom Treatment**: Special facilities have been added for the anisotropic refinement of H and D atoms against neutron data, using geometric restraints and chiral volume restraints.
4. **Absolute Structure Determination**: The method for determining absolute structure has evolved, with new approaches using Bayesian methods or quotients of Friedel opposites providing more accurate estimates of the Flack parameter and its standard uncertainty.
5. **Standard Uncertainty Estimates**: The program now uses the number of unique reflections defined by the Laue group to estimate standard uncertainties, improving the realism of the estimates.
6. **Input of Partial Structure Factors**: The ABIN instruction allows for the input of partial structure factors, facilitating the use of the SQUEEZE facility in *PLATON* for macromolecular refinement.
7. **Disordered Structures**: The PART number concept has been extended to handle more complex disordered structures, with new instructions like BIND for generating correct connectivity tables.
8. **Other New Features**: Additional features include the XMPD instruction to prevent instability in refinement, the LIST 8 option for detwinned and merged data, and the RTAB D22G instruction for calculating distances and standard uncertainties.
The article concludes by emphasizing the continuous development of *SHELXL* and its compatibility with modern computer hardware, as well as its "no dependencies" philosophy, which makes it widely used in the scientific community.