Crystal structure refinement with SHELXL
Open accessAbstract
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. An important simplification is that now only one file in CIF 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 refinement with SHELXL . Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement 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.
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The ee was calculated using the calibration procedure described in section S9.
“We normalized the CD signal amplitude on the basis of the UV/Vis absorption and calculated the ee using the calibration procedure described in section S9 (57–62).”
From Origin of biological homochirality by crystallization of an RNA precursor on a magnetic surface (2023) · cites this paper as [60]
The ‘Absolute structure determination’ section discusses crystallographic methods for identifying an enantiomer, not calculating enantiomeric excess from CD measurements. Searches for the section S9 calibration procedure, CD-signal normalization, and enantiomeric excess found no passage addressing the claimed procedure. (LLM, conf=0.75)
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Cites
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- Authors
- Sheldrick, G. M.
- Affiliations
- University of Göttingen (DE)
- Corresponding author
- Sheldrick, George M.
- ORCID
- Sheldrick, George M.
- Venue
- Acta Crystallographica Section C Structural Chemistry
- Published
- 2015-01-01
- Volume
- 71
- Issue
- 1
- Pages
- 3-8
- ISSN
- 2053-2296 (ISSN-L)
- PMC
- PMC4294323
- OpenAlex
- W1969360633
- Cited by
- 43,982
- References
- 1
- Citations by year
- 2026: 3580 · 2025: 4693 · 2024: 4919 · 2023: 4630 · 2022: 4275 · 2021: 4386 · 2020: 4523 · 2019: 4202 · 2018: 3465 · 2017: 2555 · 2016: 1694 · 2015: 1042 · 2014: 6 · 2012: 1
- FWCI
- 752.68
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Licence
- Locations
- Acta Crystallographica Section C Structural Chemistry (publishedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- GRO (submittedVersion)
- Topics
- Physical Sciences › Chemistry › Inorganic Chemistry › Crystal structures of chemical compounds
- Physical Sciences › Materials Science › Materials Chemistry › X-ray Diffraction in Crystallography
- Physical Sciences › Materials Science › Materials Chemistry › Enzyme Structure and Function
- Keywords
- crystal structure refinement, absolute structure determination, partial structure factors, disordered structure
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