SHELXT: Integrating space group determination and structure solution
SHELXT is intended for robust routine solution of small molecule crystal structures. It makes the simple but powerful assumption that the structure consists of resolved atoms, but unlike classical direct methods it is not required that the atoms are 'equal'. This enables it to succeed with poor or incomplete data but makes it unsuitable for structures that are twinned, modulated or contain severe (e.g. 'whole molecule') disorder. SHELXT is a dual-space program that starts with a Patterson minimum superposition and iteratively applies the random omit procedure (also used in SHELXD) with data expanded to space group P1, but does not use phase probability relations or solvent flipping. In the SHELX system it will probably obsolete SHELXS but not SHELXD, which is better for large equal-atom and twinned structures. SHELXT reads any legal SHELX format .ins and (HKLF3 or 4) .hkl files. It extracts the Laue group and tries to find space groups in this Laue group and origin shifts to fit the phases from the best P1 solution, and makes an approximate assignment of element types using the elements specified on the SFAC instruction (and maybe a couple more). This is followed by an isotropic refinement and an attempt to assign the absolute structure if the space group is non-centrosymmetric. It is hoped to release SHELXT as part of the SHELX system (http://shelx.uni-ac.gwdg.de/SHELX/index.php) in time for the 2014 Montreal IUCr Meeting.
Citations by journals
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Dalton Transactions
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Dalton Transactions
11 publications, 7.14%
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CrystEngComm
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CrystEngComm
10 publications, 6.49%
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Journal of Molecular Structure
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Journal of Molecular Structure
9 publications, 5.84%
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ACS Omega
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ACS Omega
7 publications, 4.55%
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Molecules
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Molecules
6 publications, 3.9%
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Organometallics
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Organometallics
6 publications, 3.9%
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Polyhedron
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Polyhedron
5 publications, 3.25%
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Journal of Organic Chemistry
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Journal of Organic Chemistry
5 publications, 3.25%
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Inorganic Chemistry
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Inorganic Chemistry
5 publications, 3.25%
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Crystal Growth and Design
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Crystal Growth and Design
4 publications, 2.6%
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Journal of Coordination Chemistry
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Journal of Coordination Chemistry
4 publications, 2.6%
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Bulletin of the Chemical Society of Japan
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Bulletin of the Chemical Society of Japan
3 publications, 1.95%
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Bioorganic and Medicinal Chemistry
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Bioorganic and Medicinal Chemistry
3 publications, 1.95%
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European Journal of Organic Chemistry
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European Journal of Organic Chemistry
3 publications, 1.95%
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Chemistry - A European Journal
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Chemistry - A European Journal
3 publications, 1.95%
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Zeitschrift fur Anorganische und Allgemeine Chemie
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Zeitschrift fur Anorganische und Allgemeine Chemie
3 publications, 1.95%
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New Journal of Chemistry
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New Journal of Chemistry
3 publications, 1.95%
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Nanomaterials
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Nanomaterials
2 publications, 1.3%
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MolBank
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MolBank
2 publications, 1.3%
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Crystals
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Crystals
2 publications, 1.3%
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Nature Chemistry
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Nature Chemistry
2 publications, 1.3%
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Chemical Papers
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Chemical Papers
2 publications, 1.3%
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Journal of Solid State Chemistry
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Journal of Solid State Chemistry
2 publications, 1.3%
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Bioorganic Chemistry
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Bioorganic Chemistry
2 publications, 1.3%
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Inorganica Chimica Acta
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Inorganica Chimica Acta
2 publications, 1.3%
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European Journal of Inorganic Chemistry
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European Journal of Inorganic Chemistry
2 publications, 1.3%
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Applied Organometallic Chemistry
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Applied Organometallic Chemistry
2 publications, 1.3%
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ChemPlusChem
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ChemPlusChem
2 publications, 1.3%
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RSC Advances
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RSC Advances
2 publications, 1.3%
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Journal of Structural Chemistry
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Journal of Structural Chemistry
2 publications, 1.3%
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Citations by publishers
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Elsevier
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Elsevier
33 publications, 21.43%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
31 publications, 20.13%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
29 publications, 18.83%
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Wiley
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Wiley
18 publications, 11.69%
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
15 publications, 9.74%
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Springer Nature
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Springer Nature
11 publications, 7.14%
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Taylor & Francis
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Taylor & Francis
5 publications, 3.25%
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The Chemical Society of Japan
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The Chemical Society of Japan
3 publications, 1.95%
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Pleiades Publishing
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Pleiades Publishing
3 publications, 1.95%
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Walter de Gruyter
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Walter de Gruyter
3 publications, 1.95%
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International Union of Crystallography (IUCr)
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International Union of Crystallography (IUCr)
2 publications, 1.3%
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Scientific Research Publishing
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Scientific Research Publishing
1 publication, 0.65%
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.