CRYSTALS version 12: software for guided crystal structure analysis

By Anke R. Kaysser-Pyzalla, Paul W. Betteridge, J. Carruthers, Richard I. Cooper, K. Prout, D. Watkin. 2003

2,349 citations recorded by the source corpus.

Subfields: Materials Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/0f8a7984a8a0b9ddcfc788fe0383bde310205b41

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Materials Chemistry

1. L. Farrugia
2. Trixie Wagner
3. S. Parsons
4. H. Flack
5. L. Palatinus
6. S. Smaalen
7. S. J. Prathapa
8. G. Sheldrick

In Physical and Theoretical Chemistry

1. L. Farrugia
2. Trixie Wagner
3. S. Parsons
4. L. Palatinus
5. H. Flack
6. S. Smaalen
7. S. J. Prathapa
8. A. Spek

Citations in the corpus

• Use of intensity quotients and differences in absolute structure refinement (2013, methodology): “Absolute structure refinement in CRYSTALS The same models as described above were refined in CRYSTALS (Version 14.40; Betteridge et al., 2003) and the Flack parameter estimated via the procedure described by Thompson & Watkin (2011).”
• PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors. (2015, methodology): “With an implementation of the PLATON SQUEEZE tool in the CRYSTALS package (Betteridge et al., 2003), which does allow for the external supply of contributions to the structure factors, it could be shown that both paths give the same result.”
• WinGX and ORTEP for Windows: an update (2012, methodology): “GUI menu items are also provided for refinements using CRYSTALS (Betteridge et al., 2003) or JANA (Petřı́ček et al., 2006), carried out in subdirectories of the main working directory.”
• SUPERFLIP– a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions (2007, methodology): “In order to facilitate user interaction with these programs, an interface for SUPERFLIP and EDMA is available in the crystallographic computing system JANA2000 (Petřı́ček et al., 2000) and in the CRYSTALS package (Betteridge et al., 2003).”
• The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment – Olex2 dissected (2015, methodology): “During the last four decades, small-molecule crystallographers have used a myriad of stand-alone routines and various comprehensive software packages, most notably those written by Sheldrick (1997, 2008) and that designed by Bob Carruthers and John Rollett, then maintained and enhanced by David Watk”
• EDMA: a computer program for topological analysis of discrete electron densities (2012, methodology): “The more recent versions of EDMA are standalone programs, interfacing with BayMEM, Superflip (a program for structure solution by charge flipping; Palatinus & Chapuis, 2007), WinGX (Farrugia, 1999), Crystals (Betteridge et al., 2003) and JANA2006 (Petřı́ček et al., 2006).”
• EVAL15: a diffraction data integration method based on ab initio predicted profiles (2010, methodology): “Most refinement programs [e.g. SHELXL (Sheldrick, 2008) and Crystals (Betteridge et al., 2003)] establish a weighting scheme for the intensities or structure factors, to account not only for additional experimental errors but also for model errors.”
• CRYSTALS enhancements: dealing with hydrogen atoms in refinement (2010, methodology): “Coupled with a restrained hydrogen refinement in CRYSTALS (Betteridge et al., 2003), this generally leads to reasonably reliable refined H-atom positions.”
• Practical suggestions for better crystal structures (2009, methodology): “working [with SHELXL (6) a list of ‘most disagreeable restraints’ is found in the first file; other refinement programs like Crystals (17) offer similar lists].”