Structure determination from powder diffraction data.

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.

[1]  Jordi Rius,et al.  A zeolite with interconnected 8-, 10- and 12-ring pores and its unique catalytic selectivity , 2003, Nature materials.

[2]  Jonathan P. Wright,et al.  Second SH3 domain of ponsin solved from powder diffraction. , 2007, Journal of the American Chemical Society.

[3]  R. Blessing,et al.  The first protein crystal structure determined from high-resolution X-ray powder diffraction data: a variant of T3R3 human insulin-zinc complex produced by grinding. , 2000, Acta crystallographica. Section D, Biological crystallography.

[4]  J. C. Schön,et al.  Combined method for ab initio structure solution from powder diffraction data , 1999 .

[5]  William I. F. David,et al.  Crystal structure determination from powder diffraction data by the application of a genetic algorithm , 1997 .

[6]  G. G. Stokes "J." , 1890, The New Yale Book of Quotations.

[7]  W. Pangborn,et al.  Phase changes in T(3)R(3)(f) human insulin: temperature or pressure induced? , 2001, Acta crystallographica. Section D, Biological crystallography.

[8]  Synthesis and crystal structure of Li4BH4(NH2)3. , 2006, Chemical communications.

[9]  C. Giacovazzo,et al.  Space-group determination from powder diffraction data: a probabilistic approach , 2004 .

[10]  Direct methods and the solution of organic structures from powder data , 2007 .

[11]  Brian H. Toby,et al.  Solid State Lithium Cyanocobaltates with a High Capacity for Reversible Dioxygen Binding: Synthesis, Reactivity, and Structures , 1995 .

[12]  Roy L. Johnston,et al.  Implementation of Lamarckian concepts in a Genetic Algorithm for structure solution from powder diffraction data , 2000 .

[13]  Peter G. Bruce,et al.  A General Monte Carlo Approach to Structure Solution from Powder Diffraction Data: Application to Poly(ethylene oxide)3:LiN(SO3CF3)2 , 1997 .

[14]  A. Markvardsen,et al.  A hybrid Monte Carlo method for crystal structure determination from powder diffraction data. , 2002, Acta crystallographica. Section A, Foundations of crystallography.

[15]  A. Markvardsen,et al.  Conformational analysis by solid-state NMR and its application to restrained structure determination from powder diffraction data. , 2002, Chemical communications.

[16]  A. Markvardsen,et al.  A probabilistic approach to space-group determination from powder diffraction data. , 2001, Acta crystallographica. Section A, Foundations of crystallography.

[17]  F. Allen The Cambridge Structural Database: a quarter of a million crystal structures and rising. , 2002, Acta crystallographica. Section B, Structural science.

[18]  I. Margiolaki,et al.  Powder crystallography on macromolecules. , 2008, Acta crystallographica. Section A, Foundations of crystallography.

[19]  M. Tremayne,et al.  Combined optimization using Cultural and Differential Evolution: application to crystal structure solution from powder diffraction data. , 2006, Chemical communications.

[20]  Roy L. Johnston,et al.  Developments in genetic algorithm techniques for structure solution from powder diffraction data , 2004 .

[21]  R. Dreele Combined Rietveld and stereochemical restraint refinement of a protein crystal structure , 1999 .

[22]  L. McCusker,et al.  The application of structure envelopes in structure determination from powder diffraction data , 2002 .

[23]  K. Shankland,et al.  Solving molecular crystal structures from X-ray powder diffraction data: the challenges posed by gamma-carbamazepine and chlorothiazide N,N,-dimethylformamide (1/2) solvate. , 2007, Journal of pharmaceutical sciences.

[24]  Kenneth D. M. Harris,et al.  PowderSolve – a complete package for crystal structure solution from powder diffraction patterns , 1999 .

[25]  Cheng Dong,et al.  GEST: a program for structure determination from powder diffraction data using a genetic algorithm , 2007 .

[26]  Gábor Oszlányi,et al.  The charge flipping algorithm. , 2008, Acta crystallographica. Section A, Foundations of crystallography.

[27]  G. Bricogne A multisolution method of phase determination by combined maximization of entropy and likelihood. III. Extension to powder diffraction data , 1991 .

[28]  Kenneth D. M. Harris,et al.  CRYSTAL STRUCTURE DETERMINATION FROM POWDER DIFFRACTION DATA BY MONTE CARLO METHODS , 1994 .

[29]  Jason C. Cole,et al.  DASH: a program for crystal structure determination from powder diffraction data , 2006 .

[30]  C. Giacovazzo,et al.  The combined use of Patterson and Monte Carlo methods for the decomposition of a powder diffraction pattern , 2006 .

[31]  J. Rius,et al.  A direct phasing method based on the origin-free modulus sum function and the FFT algorithm. XII. , 2007, Acta crystallographica. Section A, Foundations of crystallography.

[32]  J. Rius,et al.  Determination of crystal structures with large known fragments directly from measured X-ray powder diffraction intensities , 1988 .

[33]  A. Markvardsen,et al.  A maximum-likelihood method for global-optimization-based structure determination from powder diffraction data. , 2002, Acta crystallographica. Section A, Foundations of crystallography.

[34]  Jonathan P. Wright,et al.  High-throughput phase-diagram mapping via powder diffraction: a case study of HEWL versus pH. , 2005, Acta crystallographica. Section D, Biological crystallography.

[35]  A. Markvardsen,et al.  Characterization of a hybrid Monte Carlo search algorithm for structure determination , 2005 .

[36]  A tangent formula derived from Patterson-function arguments. VII. Solution of inorganic structures from powder data with accidental overlap , 2000 .

[37]  A. Fitch,et al.  Temperature phase changes in solid bicyclo[3.3.1]nonane-2,6-dione and bicyclo[3.3.1]nonane-3,7-dione from powder X-ray diffraction data , 2007 .

[38]  K. Fukuda,et al.  Crystal structure and structural disorder of (Ba0.65Ca0.35)2SiO4 , 2007 .

[39]  McCusker,et al.  Single-crystal-like diffraction data from polycrystalline materials , 1999, Science.

[40]  S. Hovmöller,et al.  Structure of the Polycrystalline Zeolite Catalyst IM-5 Solved by Enhanced Charge Flipping , 2007, Science.

[41]  N. Masciocchi,et al.  Structural powder diffraction characterization of organometallic species: the role of complementary information , 2005 .

[42]  Michael W Deem,et al.  Parallel tempering: theory, applications, and new perspectives. , 2005, Physical chemistry chemical physics : PCCP.

[43]  William I. F. David,et al.  Routine determination of molecular crystal structures from powder diffraction data , 1998 .

[44]  G. Soloveichik,et al.  Structure of unsolvated magnesium borohydride Mg(BH(4))(2). , 2007, Acta crystallographica. Section B, Structural science.

[45]  L. McCusker,et al.  Using a structure envelope to facilitate structure solution from powder diffraction data , 1997 .

[46]  Vincent Favre-Nicolin,et al.  A better FOX: using flexible modelling and maximum likelihood to improve direct-space ab initio structure determination from powder diffraction , 2004 .

[47]  K. Shankland,et al.  Routine ab initio structure determination of chlorothiazideby X-ray powder diffraction using optimised data collection and analysisstrategies , 1997 .

[48]  Henk Schenk,et al.  Organa – a program package for structure determination from powder diffraction data by direct-space methods , 2005 .

[49]  R. Peschar,et al.  Structures of mono-unsaturated triacylglycerols. II. The beta2 polymorph. , 2006, Acta crystallographica. Section B, Structural science.

[50]  E. Babaev,et al.  X-ray mapping in heterocyclic design: XIV. Tricyclic heterocycles based on 2-Oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile , 2004 .

[51]  良二 上田 J. Appl. Cryst.の発刊に際して , 1970 .

[52]  Svetlana N. Ivashevskaja,et al.  4-(4 '-dimethylaminostyryl)pyridine N-oxide from powder data. , 2003 .

[53]  Alan A. Coelho,et al.  Indexing of powder diffraction patterns by iterative use of singular value decomposition , 2002 .

[54]  D. Louer,et al.  Indexing with the successive dichotomy method, DICVOL04 , 2006 .

[55]  Roy L. Johnston,et al.  Definition of a `guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data , 2000 .

[56]  L. McCusker,et al.  Charge flipping combined with histogram matching to solve complex crystal structures from powder diffraction data , 2007 .

[57]  H. Hagemann,et al.  Magnesium borohydride: synthesis and crystal structure. , 2007, Angewandte Chemie.

[58]  Carmelo Giacovazzo,et al.  Automatic structure determination from powder data with EXPO2004 , 2004 .

[59]  G. Meisner,et al.  On the composition and crystal structure of the new quaternary hydride phase Li4BN3H10. , 2006, Inorganic chemistry.

[60]  Marcus A. Neumann,et al.  X-Cell: a novel indexing algorithm for routine tasks and difficult cases , 2003 .

[61]  Roy L. Johnston,et al.  Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data , 2003, J. Comput. Chem..

[62]  A. Coelho Whole-profile structure solution from powder diffraction data using simulated annealing , 2000 .