Literature DB >> 18156673

Structure determination from powder diffraction data.

W I F David1, K Shankland.   

Abstract

Advances made over the past decade in structure determination from powder diffraction data are reviewed with particular emphasis on algorithmic developments and the successes and limitations of the technique. While global optimization methods have been successful in the solution of molecular crystal structures, new methods are required to make the solution of inorganic crystal structures more routine. The use of complementary techniques such as NMR to assist structure solution is discussed and the potential for the combined use of X-ray and neutron diffraction data for structure verification is explored. Structures that have proved difficult to solve from powder diffraction data are reviewed and the limitations of structure determination from powder diffraction data are discussed. Furthermore, the prospects of solving small protein crystal structures over the next decade are assessed.

Year:  2007        PMID: 18156673     DOI: 10.1107/S0108767307064252

Source DB:  PubMed          Journal:  Acta Crystallogr A        ISSN: 0108-7673            Impact factor:   2.290


  18 in total

Review 1.  Structural Analysis of Molecular Materials Using the Pair Distribution Function.

Authors:  Maxwell W Terban; Simon J L Billinge
Journal:  Chem Rev       Date:  2021-11-17       Impact factor: 60.622

2.  The MYTHEN detector for X-ray powder diffraction experiments at the Swiss Light Source.

Authors:  Anna Bergamaschi; Antonio Cervellino; Roberto Dinapoli; Fabia Gozzo; Beat Henrich; Ian Johnson; Philipp Kraft; Aldo Mozzanica; Bernd Schmitt; Xintian Shi
Journal:  J Synchrotron Radiat       Date:  2010-07-22       Impact factor: 2.616

3.  Exploiting powder X-ray diffraction for direct structure determination in structural biology: the P2X4 receptor trafficking motif YEQGL.

Authors:  Kotaro Fujii; Mark T Young; Kenneth D M Harris
Journal:  J Struct Biol       Date:  2011-03-05       Impact factor: 2.867

4.  Serial snapshot crystallography for materials science with SwissFEL.

Authors:  Catherine Dejoie; Stef Smeets; Christian Baerlocher; Nobumichi Tamura; Philip Pattison; Rafael Abela; Lynne B McCusker
Journal:  IUCrJ       Date:  2015-04-21       Impact factor: 4.769

5.  Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids.

Authors:  Dmytro V Dudenko; P Andrew Williams; Colan E Hughes; Oleg N Antzutkin; Sitaram P Velaga; Steven P Brown; Kenneth D M Harris
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2013-05-03       Impact factor: 4.126

6.  Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data.

Authors:  Miri Zilka; Dmytro V Dudenko; Colan E Hughes; P Andrew Williams; Simone Sturniolo; W Trent Franks; Chris J Pickard; Jonathan R Yates; Kenneth D M Harris; Steven P Brown
Journal:  Phys Chem Chem Phys       Date:  2017-10-04       Impact factor: 3.676

7.  Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2'-deoxyguanosine structural motif.

Authors:  Colan E Hughes; G N Manjunatha Reddy; Stefano Masiero; Steven P Brown; P Andrew Williams; Kenneth D M Harris
Journal:  Chem Sci       Date:  2017-03-16       Impact factor: 9.825

8.  X-ray diffractometry for the structure determination of a submicrometre single powder grain.

Authors:  Nobuhiro Yasuda; Haruno Murayama; Yoshimitsu Fukuyama; Jungeun Kim; Shigeru Kimura; Koshiro Toriumi; Yoshihito Tanaka; Yutaka Moritomo; Yoshihiro Kuroiwa; Kenichi Kato; Hitoshi Tanaka; Masaki Takata
Journal:  J Synchrotron Radiat       Date:  2009-04-01       Impact factor: 2.616

9.  Preparation and crystallographic analysis of gliclazide polymorphs.

Authors:  A J Rajamma; S B Sateesha; M K Narode; V R S S Prashanth; A M Karthik
Journal:  Indian J Pharm Sci       Date:  2015 Jan-Feb       Impact factor: 0.975

10.  Acemetacin cocrystal structures by powder X-ray diffraction.

Authors:  Geetha Bolla; Vladimir Chernyshev; Ashwini Nangia
Journal:  IUCrJ       Date:  2017-03-08       Impact factor: 4.769

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