Crystal structure refinement with SHELXL

By G. Sheldrick. Acta Crystallographica Section C Structural Chemistry, 2015

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New features added to the refinement program SHELXL since 2008 are described and explained.

View Paper: https://www.semanticscholar.org/paper/672784ff195b1ca7d8f93ed8c6f560f9cdbbfd07

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Citations in the corpus

SHELXT – Integrated space-group and crystal-structure determination (2015, methodology): “This structure was published by Barkley et al. (2011) in the noncentrosymmetric space group P62c, but there are two warning signs: checkCIF (Spek, 2009) detects an inversion centre (a B alert) and the Flack parameter is dubious: the current SHELXL (Sheldrick, 2015) gives a value of 0.46 (11).”
PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors. (2015, methodology): “…parameter values, the geometric parameter values themselves and the confidence factors R[F 2 > 2 (F 2)], wR(F 2) and S. Programs such as SHELXL (Sheldrick, 2008, 2015), CRYSTALS (Betteridge et al., 2003), JANA (Petřı́ček et al., 2014) and OLEX2 (Dolomanov et al., 2009) offer elaborate…”
Fermi Surface Mapping and the Nature of Charge-Density-Wave Order in the Kagome Superconductor CsV3Sb5 (2021, methodology): “Refinement of the structure was performed using the integrated SHELX software package.[50] Charge flipping simulations of diffraction data were performed using the TOPAZ software package.”
The Cambridge Structural Database (2016, methodology): “The embedding of reflection data into the CIF by structure refinement programs such as SHELXL (Sheldrick, 2015) greatly simplifies this process.”
Splay Nematic Phase (2018, methodology): “Using Olex2 [27], the structure was solved with the ShelXT [28] structure solution program using intrinsic phasing and refined with the ShelXL [29] refinement package using least squares minimization.”
Chemical Aspects of the Candidate Antiferromagnetic Topological Insulator MnBi2Te4 (2018, background): “The structure was refined in SHELXL against |Fo| (2).([56,57]) Further details on the crystal structure investigations of Mn0.”
Evaluation of models determined by neutron diffraction and proposed improvements to their validation and deposition (2018, methodology): “The earlier models were refined with PROLSQ (Hendrickson & Konnert, 1979) and some models determined with neutron data alone were refined using X-PLOR (Brunger, 1992) or SHELX (Gruene et al., 2014; Sheldrick, 2015).”
Current approaches for the fitting and refinement of atomic models into cryo-EM maps using CCP-EM (2018, methodology): “…the ‘phase problem’ either by using prior knowledge about a related structure, i.e. molecular replacement (McCoy et al., 2007; Vagin & Teplyakov, 2010), or by carrying out additional experiments and determining phases for a substructure (SAD, MAD, SIR etc.; Sheldrick, 2015; Skubák & Pannu, 2013).”