Review papers


These papers may not be exclusively devoted to structure determination from powder diffraction data. At least they deal a lot about this topic. The ratio is near of one review article for ten experimental cases solved ! A kind of proof that the subject is hot. Some papers are reviewing only parts of the topic (for instance direct space locating molecules, etc).



Updated February 2007


 

2006

 

Cheung, EY   Harris, KDM
Molecular crystal structures from powder X-ray diffraction techniques
ZEITSCHRIFT FUR KRISTALLOGRAPHIE Suppl 23, part 1, 2005, 15-20.
This paper presents an overview of the genetic algorithm technique for
   structure solution from powder diffraction data, and gives a number of
   examples that illustrate the application of this technique to solve
   crystal structures of different types of molecular solids, including
   oligopeptides and multi-component co-crystals.
 
 

Cerny, R
Crystal structure of non-molecular compounds from powder diffraction
CROATICA CHEMICA ACTA 79, 2006, 319-326.
Methods of structure determination from powder diffraction of
   non-molecular compounds (inorganics, extended solids, intermetallic
   compounds, etc.) are reviewed. They work either in reciprocal space or
   in direct space. Those working in reciprocal space use algorithms known
   from single crystal works (direct methods and Patterson synthesis) and
   need decomposition of powder patterns to individual reflections. Those
   working in direct space need no powder pattern decomposition and are
   based on global optimization of a structural model to improve agreement
   between the observed and calculated diffraction patterns. The available
   computer programs working in direct space are summarized.
 
 
 

2005
 
 

Le Bail, A
Whole powder pattern decomposition methods and applications: A
   retrospection
POWDER DIFFRACTION 20, 2005, 316-326.
Methods extracting fast all the peak intensities from a complete powder
   diffraction pattern are reviewed. The genesis of the modern whole
   powder pattern decomposition methods (the so-called Pawley and Le Bail
   methods) is detailed and their importance and domains of application
   are decoded from the most cited papers citing them. It is concluded
   that these methods represented a decisive step toward the possibility
   to solve more easily, if not routinely, a structure solely from a
   powder sample. The review enlightens the contributions from the Louer's
   group during the rising years 1987-1993. (C) 2005 International Centre
   for Diffraction Data.
 
 
 
 

Masciocchi, N   Galli, S   Sironi, A
X-ray powder diffraction characterization of polymeric metal diazolates
COMMENTS ON INORGANIC CHEMISTRY  26, 2005, 1-37.
Polymeric metal diazolates typically appear as insoluble and
   intractable powders, the structure of which could only be retrieved by
   the extensive use of ab-initio X-ray powder diffraction (XRPD) methods
   from conventional laboratory data. A number of selected examples from
   the metal pyrazolate, imidazolate, pyrimidin-2-olate and
   pyrimidin-4-olate classes are presented, highlighting the specific
   crystallochemical properties, material functionality and methodological
   aspects of the structure determination process.
 
 
 
 

Christensen, AN
Solution of heavy atom structures from powder diffraction data using
   direct methods. A review of structures solved at Aarhus University
POWDER DIFFRACTION 19, 2005, 362-366.
Heavy atoms dominate the X-ray scattering from many inorganic compounds
   like oxides and oxalates, and often only partial structures of these
   compounds can be obtained by X-ray powder diffraction data. Combining
   information from X-ray and neutron diffraction data is an advantage.
   Scattering contributions from the atoms are more evenly distributed in
   neutron diffraction data than in X-ray diffraction data. Neutron
   diffraction data can then be used to complete a structure partially
   solved with data from an X-ray diffraction pattern. Examples of heavy
   atom structures solved in the time period 1983-2004 using direct
   methods outlined above are presented. (C) 2004 International Centre for
   Diffraction Data.
 

 
Skakle, J
Applications of X-ray powder diffraction in materials chemistry
CHEMICAL RECORD 5, 2005, 252-262.
X-ray powder diffraction is a standard technique in materials
   chemistry, yet it is often still used in the laboratory as a "one-hit"
   technique, e.g. for fingerprinting and following the progress of
   reactions. It is important, however, that the wealth of information
   available from powder data is not overlooked. While it is only possible
   here to scratch the surface of possibilities, a range of examples from
   our research is used to emphasize some of the more accessible
   techniques and to highlight successes as well as potential problems.
   The first example is the study of solid solution formation in the oxide
   systems Ba3-3xLa2xV2O8 and Sr4-xBaxMn3O10 and in the
   silicate-hydroxyapatite bioceramic, Ca-10(PO4)(6-x)(SiO4)(x)(OH)(2-x).
   Database mining is also explored, using three phases within the
   pseudobinary phase diagram Li3SbO4-CuO as examples. All three phases
   presented different challenges: the structure of Li3SbO4 had been
   previously reported in higher symmetry than was actually the case,
   Li3Cu2SbO6 was found to be isostructural with Li2TiO3 but the cation
   ordering had to be rationalized, and Li3CuSbO5 was believed to be
   triclinic, presenting challenges in indexing the powder pattern.
   Quantitative phase analysis is briefly discussed, with the emphasis
   both on success (determination of amorphous phase content in a novel
   cadmium arsenate phase) and on possible failure (compositional analysis
   in bone mineral); the reasons for the problems in the latter are also
   explored. Finally, the use of an area detector system has been shown to
   be of value in the study of orientational effects (or lack of them) in
   non- and partially-ordered biomaterials, including p-HEMA, annulus
   fibrosis of lumbar discs, and keratin in the horn of cow's hooves.
 
 

2004
 
 

 
Baerlocher, C   McCusker, L
Structure determination from powder diffraction data
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 219, 2004, 782.
 
 
 

Shankland, K   Markvardsen, AJ   David, WIF
Powder diffraction based structural studies of pharmaceuticals
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 219, 2004, 857-865.
Recent methodological and algorithmic developments in the field of
   structure determination of materials of pharmaceutical interest from
   powder diffraction data are discussed.
 
 

Habershon, S   Albesa-Jove, D   Cheung, EY   Turner, GW
   Johnston, RL   Harris, KDM
Fundamental developments in direct-space techniques for structure
   solution from powder diffraction data
EUROPEAN POWDER DIFFRACTION EPDIC 8
MATERIALS SCIENCE FORUM 443-4, 2004, 11-21.
Solids that can be prepared only as microcrystal line powders are not
   suitable for structural investigation using single crystal diffraction
   techniques, and it is necessary instead to carry out structure
   determination using powder diffraction data. In this paper, we focus on
   a direct-space strategy for solving crystal structures directly from
   powder diffraction data in which a hypersurface based on the powder
   profile R-factor R-wp is searched using a Genetic Algorithm, and we
   highlight some recent fundamental developments relating to this
   methodology.
 
 
 
 

Brandel, V   Dacheux, N
Chemistry of tetravalent actinide phosphates - Part II
JOURNAL OF SOLID STATE CHEMISTRY 177, 2004, 4755-4767.
The chemistry and crystal structure of tetravalent cation phosphates,
   including that of actinides was reviewed several times until 1985.
   Later, new compounds were synthesized and characterized. In more recent
   studies it was found that some of previously reported phases,
   especially those of thorium, uranium, and neptunium, were wrongly
   identified. In the light of these new facts, an update review and
   classification of tetravalent actinides phosphates is proposed in this
   two-part paper. Their crystal structure and some chemical properties
   are compared to non-actinide cation phosphates.
 
 

Bergmann, J   Le Bail, A   Shirley, R   Zlokazov, V
Renewed interest in powder diffraction data indexing
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 219, 2004, 783-790.
Recently released powder indexing programs are reviewed and placed in
   competition with the established programs (ITO, TREOR, DICVOL, etc.)
   through a series of problems selected among previously unindexed ICDD
   entries designated as "high quality". Benchmarks are provided for
   testing indexing programs, based on the bethanechol chloride powder
   diffraction data. Applying these benchmarks leads to a classification
   (with respect to this specific example) of indexing programs as they
   face progressively more difficult situations. High data quality and the
   user experience to obtain it are concluded to remain the best way to
   indexing success, given that nearly all programs produce excellent
   results with excellent data. Lack of attention to data quality, even if
   followed by use of the most efficient programs, will usually lead to
   failure. It is demonstrated how not restricting oneself to a single
   indexing program can considerably increase the chances of success.
 
 
 

Burton, AW
Structure solution of zeolites from powder diffraction data
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 219, 2004, 866-880.
This article reviews methods in structure determination of zeolites
   from powder diffraction data. First, examples of different model
   building techniques are discussed. Then the applications and
   limitations of conventional direct methods in zeolite structure
   solution are examined. Methods for partitioning overlapping peak
   intensities are also discussed, and examples are given to illustrate
   improvements in structure elucidation when these techniques are
   applied. Ab initio structure determination of zeolites from powder data
   has made great progress within the past 10 years. In particular, the
   developments of the ZEFSAII, FOCUS, and XLENS algorithms have allowed
   rapid structure solutions of zeolites, in some cases a few days after
   their initial discoveries.
 
 
 

 
Harris, KDM   Johnston, RL   Habershon, S
Applications of evolutionary computation in structure determination
   from diffraction data
APPLICATIONS OF EVOLUTIONARY COMPUTATION IN CHEMISTRY 110, 2004, 55-94.
Evolutionary algorithms are finding increasing use in the study of a
   wide range of different types of diffraction data. In this chapter, we
   review recent applications of evolutionary algorithms to study a
   variety of structural problems. Examples range from the study of
   disordered materials by analysis of diffuse scattering data to
   molecular replacement techniques in biological crystallography.
   However, the main focus of this chapter is on the application of
   genetic algorithms in the determination of crystal structures directly
   from powder diffraction data. The principles underlying the application
   of genetic algorithm techniques in structure determination from powder
   diffraction data are described, and applications of this methodology to
   determine molecular crystal structures of considerable complexity are
   also highlighted. Clearly the opportunity to determine crystal
   structures directly from powder diffraction data provides a vital
   alternative to single-crystal X-ray diffraction, when single crystals
   of appropriate size and quality for single-crystal diffraction cannot
   be prepared for the material of interest.
 
 
 

Bataille, T   Audebrand, N   Boultif, A   Louer, D
Structure determination of thermal decomposition products from
   laboratory X-ray powder diffraction
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 219, 2004, 881-891.
Ab initio structure determination from powder diffraction data of
   compounds resulting from solid state transformations is still rather
   limited. Two major factors influence the stages of the structure
   elucidation of these solids, i.e. the lower precision in peak position
   for indexing and the strong line overlap for extracting integrated
   intensities. The present study deals with the consideration of these
   two problems for solving the crystal structure of two
   thermal-decomposition inorganic products, Nd(NO3)(3) (.) 4 H2O and
   Pb3O2(NO3)(2). The new features of DICVOL04, as zero shift refinement.
   a priori zero search and tolerance of spurious lines have been used for
   indexing, several phases obtained during the thermal treatment of
   neodymium nitrate hexahydrate. The crystal structures of Nd(NO3)(3) (.)
   4 H2O and Pb3O2(NO3)(2) have been solved with the direct methods and
   the structure model of Pb3O(2)(NO3)(2) has been completed using a
   global optimisation approach. The monoclinic structure of neodymium
   nitrate tetrahydrate [a - 10.1744(4) Angstrom, b = 8.9716(5) Angstrom,
   c = 11.7295(5) Angstrom, beta = 97.384(4)degrees, V = 1061.80
   Angstrom(3), S.G. P2(1)/c] is built from isolated ten-fold coordinated
   Nd polyhedra. The orthorhombic structure of lead oxide nitrate [a =
   7.6034(4) Angstrom, b = 5.7691(4) Angstrom, c = 18.5817(9) Angstrom, V
   = 815.09 Angstrom(3), S.G. Pnma] is built from double chains of
   edge-sharing OPb4 tetrahedra connected by nitrate groups. In order to
   estimate the chance of solving crystal structure of nanocrystalline
   powdered compounds, a comparison of the efficiency of direct methods
   and direct-space approaches is made from powder diffraction patterns
   simulated for various crystallite sizes from the crystal structure of
   the decomposition product gamma-Zn2P2O7.
 

 
Tremayne, M
The impact of powder diffraction on the structural characterization of
   organic crystalline materials
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES 362, 2004, 2691-2707.
   A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
The bulk properties of organic crystalline materials depend on their
   molecular and crystal structures but. as many of these materials cannot
   be prepared in a suitable form for conventional single-crystal
   diffraction studies, structural characterization and rationalization of
   these properties must be obtained from powder diffraction data. The
   recent development of direct-space structure solution methods has
   enabled the study of a wide range of organic materials using powder
   diffraction data, many of structural complexity only made tractable by
   these advances in methodology. These direct-space methods are based on
   a number of global optimization techniques including Monte Carlo.
   simulated annealing, genetic algorithm and differential evolution
   approaches. In this article, the implementation and relative efficiency
   and reliability, of these methods are discussed, and their impact on
   the structural study of organic materials is illustrated by examples of
   polymorphic systems, pharmaceutical, pigment and polypeptide structures
   and compounds used in the study of intermolecular networks.
 

 
Galli, S   Masciocchi, N   Sironi, A
Ab initio X-ray powder diffraction characterisation of molecule-based
   magnetic materials
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 65, 2004, 693-696.
Use of ab initio X-ray powder diffraction (XRPD) methods in the study
   of magnetically active species of covalent nature is presented.
   Selected cases are chosen in order to underline the power of XRPD
   methodologies, highlighting the importance of independent
   physicochemical information from ancillary techniques.
 
 
 

Golobic, A   Skapin, SD   Suvorov, D   Meden, A
Solving structural problems of ceramic materials
CROATICA CHEMICA ACTA 77, 2004, 435-446.
Methods for the crystal structure determination from powder diffraction
   data are reviewed with special emphasis on the application to technical
   ceramics. Experimental techniques using other than laboratory X-ray,
   such as synchrotron radiation, neutron and electron beams, are also
   described. As an illustrative example, the crystal structure
   determinations of compounds LaNbTiO6, La0.462Nb0.614Ti0.386O3 and
   La0.37Nb0.889Ti0.111O3 in the ternary system of La2O3-Nb2O5-TiO2 are
   reported.
 
 

Harris, KDM   Cheung, EY
How to determine structures when single crystals cannot be grown:
   opportunities for structure determination of molecular materials using
   powder diffraction data
CHEMICAL SOCIETY REVIEWS 33, 2004, 526-538.
Many crystalline solids cannot be prepared as single crystals of
   sufficient size and/or quality for structure determination to be
   carried out using single crystal X-ray diffraction techniques. In such
   cases, when only polycrystalline powders of a material are available,
   it is necessary instead to tackle structure determination using powder
   X-ray diffraction. This article highlights recent developments in the
   opportunities for determining crystal structures directly from powder
   diffraction data, focusing on the case of molecular solids and giving
   particular attention to the most challenging stage of the structure
   determination process, namely the structure solution stage. In
   particular, the direct-space strategy for structure solution is
   highlighted, as this approach has opened up new opportunities for the
   structure determination of molecular solids. The article gives an
   overview of the current state-of-the-art in structure determination of
   molecular solids from powder diffraction data. Relevant fundamental
   aspects of the techniques in this field are described, and examples are
   given to highlight the application of these techniques to determine
   crystal structures of molecular materials.

 
Datta, S   Grant, DJW
Crystal structures of drugs: Advances in determination, prediction and
   engineering
NATURE REVIEWS DRUG DISCOVERY 3, 2004, 42-57.
Most marketed pharmaceuticals consist of molecular crystals. The
   arrangement of the molecules in a crystal determines its physical
   properties and, in certain cases, its chemical properties, and so
   greatly influences the processing and formulation of solid
   pharmaceuticals, as well as key drug properties such as dissolution
   rate and stability. A thorough understanding of the relationships
   between physical structures and the properties of pharmaceutical solids
   is therefore important in selecting the most suitable form of an active
   pharmaceutical ingredient for development into a drug product. In this
   article, we review the different crystal forms of pharmaceuticals, the
   challenges that they present and recent advances in crystal structure
   determination. We then discuss computational approaches for predicting
   crystal properties. Finally, we review the analysis of crystal
   structures in furthering crystal engineering to design novel
   pharmaceutical compounds with desired physical and mechanical
   properties.
 
 

McCusker, LB
The art of zeolite structure analysis
RECENT ADVANCES IN THE SCIENCE AND TECHNOLOGY OF ZEOLITES AND RELATED
   MATERIALS, PTS A - C  154, 2004, 41-51.
A number of new techniques for determining zeolite framework structures
   have been developed in recent years. Micron-sized single crystals can
   now be examined using microdiffraction instruments at synchrotron
   radiation facilities, direct methods of structure Solution have been
   adapted to the problems inherent to powder diffraction data, two
   zeolite-specific structure determination algorithms (FOCUS and
   simulated annealing) have been realized, a powder diffraction approach
   exploiting preferred orientation has been developed, and electron
   crystallography is emerging as a viable alternative to X-ray
   diffraction methods. Once a framework structure has been determined,
   the process of completing and refining the structure begins. The whole
   process from data collection to final structure can be long and
   tortuous. It is not straightforward - it is an art.
 
 
 

2003
 
 

Yvon, K
Hydrogen in novel solid-state metal hydrides
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 218, 2003, 108-116.
Solid-state metal hydrides display hydrogen densities close to that of
   liquid hydrogen and thus provide a safe and efficient way of storing
   hydrogen. As a result of recent neutron and synchrotron diffraction
   work some novel metal hydrides have been characterized that shed new
   light on the nature of metal-hydrogen interactions. While hydrogen
   appears as an anion surrounded by a large inventory of cation
   configurations in ionic hydrides such as Ca4Mg3H4, Ca19Mg8H54, Eu2MgD6,
   Eu6Mg7D26 and Eu2Mg3D10, it acts as a terminal ligand in covalently
   bonded hydride complexes based on p-elements such as [BH4](-) and
   d-elements such as [IrH5](4-) and [IrH4](5-) in the complex hydrides
   LiBH4 and Mg6Ir2H11, respectively. Surprisingly, hydride complexes and
   hydride anions can also be discerned in typically metallic
   (interstitial) hydrides such as NdMgNi4H4 (= Nd3+Mg+2 . [Ni4H4](5-))
   and LaMg2NiD7 (= La3+Mg2+2 . [NiH4](4-) . 3H(-)). Some hydrides also
   reveal other interesting features such as a hydrogenation induced Ce4+
   --> Ce3+ valence change in CeMn1.8Al0.2H4.4 at room temperature that is
   accompanied by a Mn/Al metal atom exchange over distances of similar
   to2.6 Angstrom, and a hydrogen induced metal-to-nonmetal transition
   near ambient conditions that leads from the metallic compound Mg3Ir to
   the red colored hydride Mg6Ir2H11. In this article recent work and some
   methodological aspects are highlighted.
 
 
 
 

Harris, KDM   Cheung, EY
Structural characterization of industrially relevant polymorphic
   materials from powder diffraction data
ORGANIC PROCESS RESEARCH & DEVELOPMENT 7, 2003, 970-976.
To fully characterize a polymorphic system, it is necessary to know the
   structural properties of all polymorphs formed by the molecule of
   interest. Traditionally, single-crystal X-ray diffraction techniques
   have been used for this purpose, although different polymorphic forms
   of a given molecule can differ significantly in crystal quality and in
   many cases only one or a few of the polymorphs yield single crystals
   that are suitable for investigation by single-crystal X-ray
   diffraction. Structural characterization of the other polymorphs must
   be carried out using powder X-ray diffraction. Fortunately, recent
   years have seen significant developments in techniques for determining
   crystal structures of molecular solids directly from powder diffraction
   data. This article highlights the current scope of these techniques and
   highlights some examples involving studies of polymorphic materials of
   industrial relevance.
 

Harris, KDM
New opportunities for structure determination of molecular materials
   directly from powder diffraction data
CRYSTAL GROWTH & DESIGN 3, 2003, 887-895.
Although single crystal X-ray diffraction is a powerful technique for
   the determination of crystal and molecular structures, many solids can
   be prepared only as microcrystalline powders and therefore cannot be
   studied by single crystal diffraction techniques. For such materials,
   it is necessary to tackle structure determination using powder
   diffraction data. This article highlights recent developments in the
   opportunities for determining the crystal structures of molecular
   solids directly from powder diffraction data, focusing on the
   challenging structure solution stage of the structure determination
   process. In particular, the direct-space strategy for structure
   solution is highlighted, as this approach has led to significant recent
   advances in the structure determination of molecular solids. In the
   direct-space approach, a hypersurface defined by an appropriate powder
   diffraction R-factor is explored using global optimization techniques,
   and we focus on our development and application of Monte Carlo and
   genetic algorithm techniques within this field. Fundamental aspects are
   described, and examples are given to illustrate the application of the
   direct-space strategy to determine crystal structures of molecular
   materials.

 
Neumann, MA   Leusen, FJJ   Engel, GE   Wilke, S   Conesa-Moratilla, C
Recent advances in structure solution from powder diffraction data
INTERNATIONAL JOURNAL OF MODERN PHYSICS B 16, 2002, 407-414.
Crystal structure determination frequently is a prerequisite for the
   rational understanding of the solid state properties of new materials.
   Even though single crystal diffractometry is the method of choice when
   it comes to crystal structure determination, this approach is often
   impractical because of the difficulties involved in growing single
   crystals of appropriate size, High quality powder samples, on the other
   hand, are much easier to obtain. Using direct-space structure solution
   techniques, increasingly complex crystal structures can nowadays be
   solved directly from powder diffraction data. Combined with easy-to-use
   tools for model building and visualization as well as molecular
   mechanics and first principles Density Functional Theory (DFT)
   calculations, crystal structure solution from powder diffraction data
   is becoming a routine task. To illustrate the applicability of
   direct-space Monte Carlo techniques to the crystal structure solution
   of organic and inorganic compounds, a variety of structure solutions
   with the Powder Solve algorithm are presented.
   Recent advances include the determination of a preferred orientation
   correction during the structure solution search and the use of parallel
   tempering, a newly implemented global search algorithm. As a
   complementary technique, first principles DFT calculations have been
   used successfully to validate structure solutions and to aid the
   subsequent Rietveld refinement.
 

Harris, KDM   Johnston, RL   Turner, GW   Tedesco, E   Cheung, EY   Kariuki, BM
Recent advances in the opportunities for solving molecular crystal
   structures directly from powder diffraction data
MOLECULAR CRYSTALS AND LIQUID CRYSTALS 389, 2002, 123-129.
For those solids that can be prepared only as microcrystalline powders,
   and are not suitable for investigation by single crystal diffraction
   methods, it is necessary to carry out structure determination using
   powder diffraction data. Here we highlight recent developments in the
   opportunities for solving molecular crystal structures from powder
   diffraction data, focusing on a direct-space strategy in which a
   hypersurface based on the powder profile R-factor R-wp is searched
   using a Genetic Algorithm. Recent fundamental developments are
   described, and the application of the method is illustrated by the
   structure determination of two oligopeptide materials.
 
 

2001

Chernyshev, VV
Structure determination from powder diffraction
RUSSIAN CHEMICAL BULLETIN 50, 2001, 2273-2292
The review surveys modern methods for the determination of unknown
   crystal structures of organic and inorganic compounds from powder
   diffraction data. The main stages of this process, from the preparation
   of the specimen to a search for the structural motif followed by the
   Rietveld refinement, are considered. The results obtained on different
   diffractometers using X-ray, synchrotron, and neutron radiations are
   demonstrated to be well reproducible. Examples of successful structure
   solution are cited, which provide evidence that powder diffraction is a
   reliable tool in establishing structures of a wide range of compounds
   for which single crystals are unavailable.
 
 
 
 

Toraya, H
Crystal structure analysis using high-resolution synchrotron radiation
   powder diffraction data
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN 109, 2001, 903-910.
The powder diffraction method is used as an indispensable technique for
   materials characterization. Since the advent of the Rietveld method, it
   is also used as a powerful mean of structure analysis of crystalline
   powders. The synchrotron radiation powder diffraction data are superior
   with respect to angular resolution to laboratory X-ray data, and they
   have expanded the applicability of the powder diffraction method to
   exploring more complex structures. A recent development of direct-space
   methods opened a new way for ab initio structure determination, and
   they are used complementarily with traditional direct methods.
   Introduction of the modified weight function into the least-squares
   procedure in Rietveld refinement improves the accuracy of structural
   parameters, and it provides more reliable basis for discussing details
   of crystal structures.
 
 
 
 
 

Towards structure solution from powder diffraction data
Kamiyama,-T.
Journal-of-the-Crystallographic-Society-of-Japan. June 2002; 44(3): 168-75
Structure determination from powder diffraction data has developed rapidly over the recent years in Europe and US, and various tools and softwares have been presented to enable us to solve structures from powder diffraction data alone.

- Structure determination of molecular materials from powder duffraction data
K.D.M. Harris,
Current Opinion in Solid State and Materials Science 6 (2002) 125-130.

- Recent advances in structure solution from powder diffraction data.
Neumann MA, Leusen FJJ, Engel GE, Wilke S, Conesa-Moratilla C.
Int J Mod Phys B 2002;16:40714.

- Crystallography and crystallographers. Personal reflections on the past, the present and the future of crystallography on the occasion of the 125-year anniversary of Zeitschrift fur Kristallographie
David-WIF
ZEITSCHRIFT-FUR-KRISTALLOGRAPHIE. 2002; 217 (7-8) : 295

- Contribution of the Rietveld method to non-stoichiometric phase modeling. Part I: Generalities
Joubert-JM
CALPHAD-COMPUTER-COUPLING-OF-PHASE-DIAGRAMS-AND-THERMOCHEMISTRY. SEP 2002;  26 (3) : 419-425

- Aspects of structural chemistry in molecular biology
Hargittai,-M.; Hargittai,-I. Domenicano,-A.; Hargittai,-I.
Strength-from-Weakness:-Structural-Consequences-of-Weak-Interactions-in Molecules,-Supermolecules,-and-Crystals. Proceedings-of-the-NATO-Advanced   -Research-Workshop. 2002: 91-119
Kluwer Academic Publishers, Dordrecht, Netherlands

- Using crystallography to understand polymer electrolytes
Andreev-YG; Bruce-PG
JOURNAL-OF-PHYSICS-CONDENSED-MATTER. SEP 10 2001; 13 (36) : 8245-8255
Detailed survey of the structural properties of all the crystalline phases of poly(ethylene oxide)-based polymer electrolytes along with various approaches to structure elucidation from powder diffraction data.

- Solving crystal structures from powder diffraction data in direct space - Progress in the application of genetic algorithms
K.D.M. Harris, B.M. Kariuki, R.L. Johnston
Advances in Structure Analysis, Edited by R. Kuzel and J. Hasek, published by the Czech and Slovak Crystallographic Association (2001) 190-204.

- Trends in structure determinations by powder diffractometry
A. Le Bail
Advances in Structure Analysis, Edited by R. Kuzel and J. Hasek, published by the Czech and Slovak Crystallographic Association (2001) 166-189.
Downloadable here as a zipped MS Word 97 file (115Ko).

- Structure determination from powder diffraction
V.V. Chernyshev
Russian Chemical Bulletin, International Edition 50, N°12 (2001) 2273-2292.

- A simulated annealing approach for crystal structure solution  from powder diffraction data
G.E. Engel, S. Wilke, KDM Harris, BM Kariuki, S Ahn, FJJ Leusen, MA Neuman
Mol. Cryst. Liq. Cryst. 356 (2001) 355-364.

- Determining the crystal structures of organic solids using X-ray powder diffraction together with molecular and solid state modeling techniques
Hammond-RB; Jones-MJ; Murphy-SA; Roberts-KJ; Smith-EDL; Klapper-H; Kutzke-H; Docherty-R; Cherryman-J; Roberts-RJ;Fagan-PG:
MOLECULAR-CRYSTALS-AND-LIQUID-CRYSTALS. 2001; 356 : 389-405

- Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems - Part I
Schon,-J.-C.; Jansen,-M.
Zeitschrift-fur-Kristallographie. 2001; 216(6): 307-25

- Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems. II
Schon,-J.-C.; Jansen,-M.
Zeitschrift-fur-Kristallographie. 2001; 216(7): 361-83
These include structure prediction of extended and  molecular crystals, structure prediction and folding of proteins,  structure analysis of zeolites, and structure determination of crystals  from powder diffraction data.

- The limits to the determination of crystal structure from powder X-ray diffraction data
Solans,-X.
Materials-Science-Forum. 2001; 378-381 pt. 1: 80-5

- Structure determination by powder diffractometry: Internet course
Le-Bail,-A.; Laligant,-Y.; Jouanneaux,-A.
Materials-Science-Forum. 2001; 378-381 pt. 1: 47-52

- Contemporary advances in the use of powder X-ray diffraction for structure determination
Harris-KDM; Tremayne-M; Kariuki-BM
ANGEWANDTE-CHEMIE-INTERNATIONAL-EDITION. 40 (2001) 1626-1651

- Solving complex zeolite structures from powder diffraction data
McCusker-LB; Baerlocher-C; Grosse-Kunstleve-R; Brenner-S; Wessels-T
CHIMIA 55 (2001) 497-504.

- Solving crystal structures from powder diffraction data using genetic algorithms.
Kariuki BM, Harris KDM, Johnston RL.
Mol Cryst Liq Cryst 2001;356:46981.

- Structure solution of molecular crystals from powder diffraction data using genetic algorithms: opportunities in academic and industrial research.
Harris KDM, Johnston RL, Kariuki BM, Tedesco E, Turner GW.
Mater Sci Forum 2001;378381:3846.

- Structure determination of molecular crystals directly from powder diffraction data.
Harris KDM.
Rigaku J 2001;18:2332.

- Crystal structure analysis using high-resolution synchrotron radiation powder diffraction data
Toraya-H
JOURNAL-OF-THE-CERAMIC-SOCIETY-OF-JAPAN. 109 (2001) 903-910

- Ab initio structure determination via powder X-ray diffraction
Porob-DG; Row-TNG
PROCEEDINGS-OF-THE-INDIAN-ACADEMY-OF-SCIENCES-CHEMICAL-SCIENCES. 113 (2001) 435-444.

- Application of simulated annealing approach for structure solution of molecular crystals from X-ray laboratory powder data
S. G. Zhukov, V. V. Chernyshev, E. V. Babaev, E. J. Sonneveld and H. Schenk
Zeitschrift fuer Kristallographie 216, 2001.

- Structure determination of organic molecules from diffraction data by simulated annealing.
Hsu HP, Hansmann UHE, Lin SC.
Phys Rev E 2001;64 (article no. 056707).

- Dynamic powder crystallography with synchrotron X-ray sources
J.B. Parise, C.L. Cahill and Y.J. Lee,
Canadian Mineralogist 38 (2000) 777-800.

- Inorganic ion exchangers, past, present, and future
Clearfield-A
SOLVENT-EXTRACTION-AND-ION-EXCHANGE. 2000; 18 (4)  655-678
 

- X-ray diffraction I: On the diffraction of xrays by crystalline solids
H.G. Brittain,
Spectroscopy 15 (2000) 44-49.

- Powder diffraction of organometallic compounds: the active use of multiple observations,
N.Masciocchi and A.Sironi,
Adv.X- ray Anal., (2000), 42, 366.
 

- Structure determination from conventional powder diffraction data: Application to hydrates, hydrochloride salts, and metastable polymorphs
G.A. Stephenson,
J. Pharma. Sci. 89 (2000) 958-966.

- New approaches for solving crystal structures from powder diffraction data
Harris KDM.
J. Chin. Chem. Soc. 46(1):23-34, 1999.

- Neutrons and synchrotron X-rays in materials science
Sosnowska IM.  Willis BTM.
J. Alloy. Compd. 286(1-2):174-179, 1999.

- An evolving technique for powder structure solution - fundamentals and applications of the genetic algorithm
Harris KDM.  Johnston RL.  Kariuki BM.
An. Quim.-Int. Ed. 94(6):410-416, 1998.

- The limits to the determination of crystal structure from powder X-ray diffraction data
Solans X.
An. Quim.-Int. Ed. 94(6):406-409, 1998.

- X-ray powder diffraction
Fuess H.
An. Quim.-Int. Ed. 94(6):388-395, 1998.

- Rietveld crystal structure refinement of tennantite, Cu-6(Cu0.48Fe5.52)As4S13
Ochando LE.  Casanova JM.  Esteve VJ.  Reventos MM.  Amigo JM.
An. Quim.-Int. Ed. 94(6):359-362, 1998.

- Recent developments in zeolite-like materials synthesis and characterisation
Logar NZ.  Golic L.  Kaucic V.
Croat. Chem. Acta. 72(2-3):187-208, 1999.

- Inorganic crystal structures from powder data - A retrospection
L. Smrcok and J. Majling,
Powder Diffraction 14(1) (1999) 5-9.

- Advances in Powder Diffraction Analysis
D. Louër
Acta Cryst. (1998). A54, 922 - 933

- Analytical applications of synchrotron radiation
S. J. Maginn
Analyst, Vol. 123 (March 1998) 19R-29R.

- Some achievements in neutron crystallography
Willis BTM.
Acta Crystallogr. Sect. A. 54(Part 6 Special Issue 1):914-921, 1998.

- In situ studies of the properties of materials under high-pressure and temperature conditions using multi-anvil apparatus and synchrotron X-rays
Parise JB.  Weidner DJ.  Chen J.  Liebermann RC.  Chen G.
Annual Review of Materials Science 28 (1998) 349-374.

- New structures - new insights: Progress in structure analysis of  nanoporous materials
Gies H.  Marler B.  Vortmann S.  Oberhagemann U.  Bayat P.  Krink K.  Rius  J.  Wolf I.  Fyfe C.
Microporous & Mesoporous Materials 21 (1998) 183-197.

- Crystal structure solution from powder diffraction data - State of the art and perspectives
A. Meden
Croatica Chemica Acta 71 (1998) 615-633.

- Modelling of structure, sorption, synthesis and reactivity in catalytic systems,
Catlow CRA. Ackermann L. Bell RG. Gay DH. Holt S. Lewis DW. Nygren MA. Sastre G. Sayle DC. Sinclair PE.
Journal of Molecular Catalysis A-Chemical. 115 (1997) 431-448.

- The contribution of powder diffraction methods to structural co-ordination chemistry
Masciocchi N.  Sironi A.
Journal of the Chemical Society-Dalton Transactions.  (1997) 4643-4650.
 

- The contribution of Powder Diffraction methods to structural crystallography: Rietveld and ab-initio techniques,
N.Masciocchi,
The Rigaku Journal, (1997), 14, 9.

- Application of X-ray powder diffraction techniques to the solution of unknown crystal structures,
D. M. Poojary & A. Clearfield
Accounts of Chemical Research 30 (1997) 414-422.

- Structure of metal hydrides from X-ray, synchrotron and neutron powder diffraction,
R. Cerny,
Materials Science Forum Vols. 228-231 (1996) 677-682.
This paper cites 24 references on metal hydrides which are not all included in the SDPD-D.

- Direct methods and powder data - State of the art and perspectives,
C. Giacovazzo,
Acta Crystallogr. A52 (1996) 331-339.

- Maximum entropy and bayesian statistics in crystallography - A review of practical applications,
C.J. Gilmore,
Acta Crystallogr. A52 (1996) 561-589.

-CRYSTAL STRUCTURE DETERMINATION FROM POWDER DIFFRACTION DATA ?
Harris KDM. Tremayne M.
Chemistry of Materials. 8 (1996) 2554-2570.

- Powder Diffraction,
J.I. Langford and D. Louer,
Rep. Prog. Phys. 59 (1996) 131-234.

- POWDER X-RAY DIFFRACTION 100 YEARS AFTER ROENTGEN,
Louer D.
Journal de Physique IV. 6(1996) 57-69.

- Crystal structures of metallo-organo phosphates from X-ray powder diffraction data,
D.M. Poojary & A. Clearfield,
J. Organomet. Chem. 512 (1996) 237-242.

- Advances in structure determination from powder diffraction data,
A. Altomare,G. Cascarano, G. Giacovazzo, A. Guagliardi, A.G.G. Moliterni, M.C. Burla and G. Polidori,
in: Giornate di Studio Sulla Diffrattometria a Raggi X da Materiali Policristallini, Ed. Universita di Milano, Supp. 98, (1995) 95-114.

- Industrial aspects of synchrotron X-ray powder diffraction,
R.J. Cernik & P. barnes,
Radiation Phys. Chem. 45 (1995) 445-447.

- High resolution powder diffraction studies of polycrystalline materials,
A.N. Fitch,
Nucl. Instr. & Meth. in Phys. Res. B97 (1995) 63-69.

- Synchrotron radiation - New opportunities for chemical crystallography,
M.M. Harding,
Acta Cryst. B51 (1995) 432-446.

- Solving crystal structures from powder diffraction data: Patterson, geometrical modelling, trial and error and maximum entropy methods,
M. Masciocchi,
in: Giornate di Studio Sulla Diffrattometria a Raggi X da Materiali Policristallini, Ed. Universita di Milano, Supp. 98, (1995) 115-140.

- Practical aspects of powder diffraction data analysis,
Ch. Baerlocher & L.B. McCusker,
in Advanced Zeolite Science and Applications, Studies in Surface Science and Catalysis, Vol 85 (1994) 391-428.

- Powder diffraction as a routine tool for ab-initio structure determinations of metal hydrides,
F. Bonhomme, R. Cerny, P. Fisher, F. Gingl, A. Hewat, B. Huang, N. Stetson, M. Yoshida, K. Yvon & M. Zolliker,
Mat. Sci. Forum Vols. 166-169 (1994) 597-602.
This paper cites 15 references on metal hydrides which are not all included in the SDPD-D.

- Crystal structure determination from X-ray powder diffraction data,
A. Clearfield,
The Rigaku Journal, 11 (1994) 1-3.

- Ab initio structure solution with powder diffraction data,
A.K. Cheetham,
in: The Rietveld Method, Ed. R.A. Young, Oxford Univ. Press, Chapter 15 (1993) 276-292.

- State-of-the art powder diffraction applications with conventional sealed-tube X-ray sources,
D. Louer,
Materials Science Forum 133-136 (1993) 7-24.

- Zeolite structure analysis using powder diffraction data,
L.B. McCusker,
Mat. Sci. Forum 133-136 (1993) 423-434.

- Recent advances in magnetic structure determination by neutron powder diffraction,
J. Rodriguez-Carvajal,
Physica B 192 (1993) 55-69.

- Techniques for ab initio structure determination from X-ray powder diffraction data,
P.R. Rudolf,
Mat. Chem. & Physics 35 (1993) 267-272.

- Synchrotron X-ray and neutron diffraction studies in Solid-State chemistry,
A.K. Cheetham & A.P. Wilkinson,
Angew. Chem., Int. Ed. Engl. 31 (1992) 1557-1570.

- High-resolution powder diffraction and structure determination,
D.E. Cox,
in: Synchrotron Radiation Crystallography, Ed: P. Coppens, Academic Press, Chapter 9 (1992) 186-254.

- Integrated software for structure solution from powder data,
L.B. McCusker,
NIST special publication 846 (1992) 75-79.

- Structure determination and refinement with synchrotron X-ray powder diffraction data,
A.K. Cheetham & A.P. Wilkinson,
J. Phys. Chem. Solids 52 (1991) 1199-1208.

- Zeolite crystallography. Structure determination in the absence of conventional single-crystal data,
L.B. McCusker,
Acta Cryst. A47 (1991) 297-313.

- Some recent developments and applications of powder diffraction,
D. Louer,
Chem. Scripta 28 (1988) 89-95.

- Structure determination by powder diffraction,
A.K. Cheetham,
Mat. Sci. Forum 9 (1986) 103-112.

- On the use of Guinier-Hagg data for structural studies,
P.-E. Werner,
Chem. Scripta 26 A (1986) 57-64.

- Solving crystal structures from powder diffraction data,
A. Norlund Christensen, M.S. Lehmann & M. Nielsen,
Aust. J. Phys. 38 (1985) 497-505.

- The new potential of powder diffraction. Structure determination and refinement using profile analysis technique,
H. Manohar,
Current Sci. 52 (1983) 39-44.

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Armel Le Bail