Le Bail method full saga


More than you ever wanted to know about it !
Should it be called the Taylor method (according to Rodriguez-Carvajal)? Or the Toraya method (since Taylor made in 1986-87 the same kind of calculations as Toraya in 1984) ? Or finally should it be recalled the Rietveld method (since Toraya applied exactly the Rietveld decomposition formula in its normal way) ?
Suspense has to be present in a good saga... Cling on to your seat, let's go, with a bit of grey humor !

Last updated March 2002 - Armel Le Bail

The Le Bail method is quite a small little thing, a tiny detail in the way to apply the Rietveld decomposition formula. But that tiny detail changes the horizon. Like for many things that seem obvious after their invention (you know, the wheel and so on), nobody think to it during years (20 !). Some even think today that I was not really the inventor... Let us see that.

1967-1969

Hugo Rietveld invents "A profile refinement method for nuclear and magnetic structures". A long and controversial route was open. The two papers below were cited 501 and 3275 times, respectively, in the range 1975-2001 (Web of Science data).
|-1] H.M. Rietveld,  Line profiles of neutron powder-diffraction peaks for structure refinement, Acta Cryst. 22 (1967) 151-152.
[0] H.M. Rietveld, A profile refinement method for nuclear and magnetic structures, J. Appl. Cryst. 2 (1969) 65-71.

1987

The idea about iterating the Rietveld decomposition formula for |F|s estimation came during a long and lonesome night experiment at ILL (Institute Laue-Langevin, Grenoble, France). It seemed so simple that my first thought was that probably either it was already done or it did not work at all. But at least everybody used it successfully for only one cycle when extracting the so-called "|Fobs|" at the end of any Rietveld refinement. These "|Fobs|" being used for RBragg calculation and Fourier difference purposes though it was long recognized that they were biased due to partitioning according to the Fcalc, hence the quotes.
Back to Le Mans (July 1987), the method was developed and tested rapidly and successfully into the ARIT Fortran Rietveld program working on a µ-VAX computer. Iterations were started from a set of arbitrarily identical |F|s instead of |Fcal|s (that choice leading to equipartition in case of strict overlapping of reflections), while the cell and profile parameters were refined in the normal way (least-square). The question of the conventional X-rays K-alpha-2 component was undertaken by constraining the alpha-1 and alpha-2 |F| extracted values to be identical for the same hkl set after every iteration. Convergence was faster with monochromatic data than with K-alpha-1,2 data, because of the above constraint. A first structure was determined during the following days, and published in 1988 [1], followed by a dozen during the next three years. These times were extremely exciting ! And the instant when a structure is solved continues to excite me a lot. But I made the error of not publishing clearly how that tiny invention worked. You always pay for your errors... But it is true that the method is completely described by a quite short and simple phrase : extracting "|Fobs|" by iterating the Rietveld decomposition formula starting from a set of arbitrarily identical |F|s.

1988

The first stucture determinations by powder diffractometry (SDPD) applying iterations of the Rietveld decomposition formula were generally made in the following way : indexing by either DICVOL or TREOR; |F|s extraction by ARIT; use of direct or Patterson methods through SHELX-76 for obtaining a starting model from either all or a part of the extracted |F|s (it was possible to remove up to 50% of the data overlapping too much when using the direct methods, and evenmore when using the Patterson method, the building of the partial data sets was made by a companion program named OVERLAP); alternating Rietveld refinement by the ARIT program and Fourier difference syntheses by SHELX-76 for completing the structure, if necessary; the final Rietveld refinement being made by using ARIT in its normal Rietveld mode. In 1988, four publications [1-4] can be listed that used this procedure, one of them made use of neutron diffraction data. There is always some delay between structure solution and publication, so that the first conference I gave about "Ab initio crystal structure determination from powder diffraction data" was in Spain, University of Valencia, in July 1988, due to some collaborative work with P. Amoros and D. Beltran-Porter on the crystal structure of phosphate compounds that were published mainly in 1988-89. The slides of that old conference are available.

ARIT:
[1] Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction, A. Le Bail, H. Duroy & J.L. Fourquet, Mat. Res. Bull. 23 (1988) 447-452.
[2] Crystal structure of A(VO2)(HPO4) (A = NH4+, K+, Rb+) solved from X-ray powder diffraction, P. Amoros, D. Beltran-Porter, A. Le Bail, G. Férey & G. Villeneuve, Eur. J. Solid State Inorg. Chem. 25 (1988) 599-607.
[3] Determination of the crystal structure of Li2TbF6 from X-ray and neutron powder diffraction. An example of lithium in five-fold coordination, Y. Laligant, A. Le Bail, G. Férey, D. Avignant & J.C. Cousseins, Eur. J. Solid State Inorg. Chem. 25 (1988) 551-563.
[4] Synthesis and ab-initio structure determination from X-ray powder data of Ba2PdO3 with sevenfold coordinated Ba2+. Structural correlations with
K2NiF4 and Ba2NiF6, Y. Laligant, A. Le Bail, G. Férey, M. Hervieu, B. Raveau, A. Wilkinson & A.K. Cheetham, Eur. J. Solid State Inorg. Chem. 25 (1988) 237-247.

1989

Meantime, a copy of the ARIT source code circulated at the ILL and its interest was recognized since the method was included into FULLPROF by Juan Rodriguez-Carvajal as soon as 1989, however, I was not informed of that before 1990. Five supplementary manuscripts [5-9] were published in 1989 that made use of the title method for structure factor amplitudes extraction, applying the ARIT software. In these publications, the method was generally described by only a few words like: "in order to obtain the maximum number of estimated individual intensities, the profile fitting procedure with cell constraints described in [1] was applied" or "Individual intensities are then extracted from the powder pattern by a profile fitting procedure which does not need any structural model but constrains the angular position of the reflections to be consistent with the cell parameters. The method used here is a new version of a modified Rietveld method [1]". One should not think that all these manuscripts were easily accepted. Some referees simply did not want to believe that the determination of these mediumly complex structures could be possible by using only powder data (for reference [5], one referee was especially difficult to convince...).

ARIT:
[5] Structure determination of NaPbFe2F9 by X-ray powder diffraction, A. Le Bail, J. Solid State Chem. 83 (1989) 267-271.
[6] Structure of vanadyl hydrogenphosphate dihydrate alpha-VO(HPO4).2H2O solved from X-ray and neutron powder diffraction, A. Le Bail, G. Férey, P. Amoros & D. Beltran-Porter, Eur. J. Solid State Inorg. Chem. 26 (1989) 419-426.
[7] Crystal structure of beta-VO(HPO4).2H2O solved from X-ray powder diffraction, A. Le Bail, G. Férey, P. Amoros, D. Beltran-Porter & G. Villeneuve,
J. Solid State Chem. 79 (1989) 169-176.
[8] (NH4)2FeF5 : crystal structures of its alpha and beta forms, J.L. Fourquet, A. Le Bail, H. Duroy & M.C. Moron, Eur. J. Solid State Inorg. Chem. 26 (1989) 435-443.
[8] Complex palladium oxides. V. Crystal structure of LiBiPd2O4: an example of three different fourfold coordinations of cations, Y. Laligant, A. Le Bail & G. Férey, J. Solid State Chem. 81 (1989) 58-64.

Other papers citing [1] in 1989 :
[9] NEWSAM JM; LIANG KS  SYNCHROTRON X-RAY-DIFFRACTION STUDIES OF INORGANIC MATERIALS AND HETEROGENEOUS CATALYSTS   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY 1989, Vol 8, Iss 4, pp 289-338
[10] FOURQUET JL; GILLET PA; LEBAIL A  LI+/H+ TOPOTACTIC EXCHANGE ON LISBO3 - THE SERIES LI1-XHX SBO3 (0 LESS-THAN-OR-EQUAL-TO X LESS-THAN-OR-EQUAL-TO 1)  MATERIALS RESEARCH BULLETIN 1989, Vol 24, Iss 10, pp 1207-1214
[11] ATTFIELD JP; FEREY G  STRUCTURE DETERMINATIONS OF LA2O2CO3-II AND THE UNUSUAL DISORDERED PHASE LA2O2.52(CO3)0.74LI0.52 USING POWDER DIFFRACTION  JOURNAL OF SOLID STATE CHEMISTRY 1989, Vol 82, Iss 1, pp 132-138
[12] RODRIGO JL; CARRASCO P; ALAMO J  THERMAL-EXPANSION OF NATI2(PO4)3 STUDIED BY RIETVELD METHOD FROM X-RAY-DIFFRACTION DATA  MATERIALS RESEARCH BULLETIN 1989, Vol 24, Iss 5, pp 611-618

1990

By the end of 1989, D. Louër, Chairman of the Powder Diffraction Satellite Meeting of the XVth IUCr congress (and also my first thesis advisor, 1974-76), send me an invitation to deliver a lecture under the topic "Practical aspects of structure determination from powder data". As a consequence, the |F|s extraction algorithm was presented at Toulouse (16-19 July 1990) [13]. The method was described by the following statement (see the full conference text and slides) : "Once a proposition for a space group is made, the extraction of |Fobs| is realized by using a local unpublished cell constrained profile fitting program able to produce 5 < Rwp < 8%. The main originality of this program is that the individual |Fobs| are not refined in a least squares sense, but they are determined by an iterative procedure based on the so-called "|Fobs|" in all Rietveld-type refinement programs". At that time, and presented at the same congress, FULLPROF already included it [14] under the "pattern matching" name. Juan Rodriguez-Carvajal's abstract gave a reference in a curious way : "The method of "pattern matching" consist of estimating the integrated intensities of an unknown structure without using the least squares optimization. The method, which has been also used by A. Lebail (private communication), is applied by iterating the formula introduced by Rietveld to calculate the nuclear R-factor from the "observed" integrated intensities" ( see the full text). "Also" is not the word I generally use for giving a reference. After the conference (mine), D.E. Cox told me privately : "This algorithm is the most interesting new thing which I heard during this congress". Dave Cox, back to the USA, soon tested the method (probably in the PROFPV Rietveld program by B. Toby and D.E. Cox) and returned a few words on a post-it:"it works !". That post-it was accompanying a reprint which I asked to him by the end of 1990. Then, Dave Cox wrote and discussed a lot about the algorithm so that it was soon introduced into other Rietveld software like GSAS. The FULLPROF manual contained the suggestion to make reference to [14] in case of use, but did not contained any reference to me about "pattern matching". And this was confusing for years, as the "also" was confusing in reference [14]. The explanation came later.

[13] A. Le Bail, The practice of structure determination from powder data: how to succeed, Powder Diffraction, satellite meeting of the XVth IUCr congress, Toulouse 16-19 July 1990, France http://www.cristal.org/iniref/toul.html
[14] J. Rodriguez-Carvajal, FULLPROF: A program for Rietveld refinement and pattern matching analysis. Powder Diffraction, satellite meeting of the XVth IUCr congress, Toulouse 16-19 July 1990, France (see the full text)
ARIT
[15] Structure determination of beta- and gamma-BaAlF5 by X-ray and neutron powder diffraction: a model for the alpha->beta<->gamma transitions, A. Le Bail, G. Ferey, A.M. Mercier, A. de Kozak & M. Samouel, J. Solid State Chem. 89 (1990) 282-291.
[16] Structure determination of NiV2O6 from X-ray powder diffraction : a rutile-ramsdellite intergrowth, A. Le Bail & M.-A. Lafontaine, Eur. J. Solid State Inorg. Chem. 27 (1990) 671-680.
[17] Copper containing minerals: I. Cu3V2O7(OH)2.2H2O: the synthetic homologue of volborthite; crystal structure determination from X-ray and neutron data; structural correlations, M.A. Lafontaine, A. Le Bail & G. Férey, J. Solid State Chem. 85 (1990) 220-227.

Other papers citing [1] in 1990 :
[18] LE BAIL A; GAO Y; FOURQUET JL; JACOBONI C  STRUCTURE DETERMINATION OF K2NAAL3F12, RB2NAAL3F12  MATERIALS RESEARCH BULLETIN 1990, Vol 25, Iss 7, pp 831-839
[19] LAVAL JP; ABAOUZ A; FRIT B; LE BAIL A  DEFECT STRUCTURE OF THE ORTHORHOMBIC ANION-EXCESS FLUORITE-RELATED SMF1.60O0.70 PHASE  EUROPEAN JOURNAL OF SOLID STATE AND INORGANIC CHEMISTRY 1990, Vol 27, Iss 4, pp 545-555
[20] LAVAL JP; ABAOUZ A; FRIT B; LEBAIL A  SHORT-RANGE ORDER IN THE ANION-EXCESS FLUORITE-RELATED CA0.68LN0.32 F2.32  SOLID-SOLUTIONS - EXAFS STUDY OF THE LN3+ ENVIRONMENT   JOURNAL OF SOLID STATE CHEMISTRY 1990, Vol 85, Iss 1, pp 133-143
[21] HEMON A; COURBION G  THE NAF-CAF2-AIF3 SYSTEM - STRUCTURES OF BETA-NACAALF6 AND NA4CA4AL7F33  JOURNAL OF SOLID STATE CHEMISTRY 1990, Vol 84, Iss 1, pp 153-164

1991

Still no publication of structure determination by powder diffractometry (SDPD) by using FULLPROF, but 1991 sees the first publication of an use of the ARIT program for SDPD purpose by a different team (Jouanneaux et al. [22]) though the final Rietveld refinement is made by the MPROF program. Then, the algorithm was included into MPROF itself by A. Jouanneaux. 1991 is also the first year for the publication of an SDPD using the algorithm inserted in another program than ARIT. Moreover, this SDPD is from a combination of synchrotron and neutron poqder diffraction data [23]. The software name is not given ("a locally modified version of the Rietveld program"), may be it was derived from PROFPV (?) by Toby and Cox, anyway, the information came obviously ftom Dave Cox at Brookhaven. That year, two other applications of ARIT were published [24-25]. The algorithm is described for the first time into a 1991 review paper by Cheetham and Wilkinson [26] with proper reference to [1] and it is said that it has been implemented into GSAS.

[22] Structure determination of beta-Tl3VO4 from synchrotron radiation powder diffraction data : stereochemical role of the lone pair of thallium(I), A. Jouanneaux, O. Joubert, A.N. Fitch & M. Ganne, Mat. Res. bull. 26 (1991) 973-982.
[23] The ab initio crystal structure determination of CuPt3O6 from a combination of synchrotron X-ray and neutron powder diffraction data, J.A. Hriljac, J.B. Parise, G.H. Kwei & K. B. Schwartz, J. Phys. Chem. Solids 52 (1991) 1273-1279.
[24] Crystal structure of Pd(NO3)2(H2O)2, Y. Laligant, G. Férey & A. Le Bail, Mat. Res. Bull. 26 (1991) 269-275.
[25] Synthesis, crystal structure, and magnetic properties of Co3(HPO4)2(OH)2 related to the mineral lazulite, J.L. Pizarro, G. Villeneuve, P. Hagenmuller & A. Le Bail, J. Solid State Chem. 92 (1991) 273-285.
[26] 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.

Other papers citing [1] in 1991 :
[27] HIRAGUCHI H; HASHIZUME H; FUKUNAGA O; TAKENAKA A; SAKATA M   STRUCTURE DETERMINATION OF MAGNESIUM BORON-NITRIDE, MG3BN3, FROM X-RAY-POWDER DIFFRACTION DATA  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1991, Vol 24, pp 286-292

1992

The extraction algorithm was called probably for the first time the "Le Bail method" either in the P. Coppens book about synchrotron radiation [28], in chapter 9 written by Dave Cox, or in a paper published in Nature (1992) about the structure solution of Ga2(HPO3)3.4H2O [29], "a structure that is considerably more complex than any other structure solved using these techniques". Much more complex than this structure with "only" 29 atoms in the asymmetric unit cell has been solved from powder data during the next ten years, and the number of structures determined has increased by more than 400% in the 1992-2002 period. Certainly that 1992 year was marked by an explosion in the number of SDPDs based on |F|s extracted by iterating the Rietveld decomposition formula. Seven publications made use of the ARIT software [21-27]. The algorithm is now introduced into MPROF [28-29], GSAS [30-33], FULLPROF [34] (which was first used by D. Louër for |F| extraction and SDPD purpose), and other unnamed software [35-38]. More than 50% of the 1992 SDPDs were made by applying the Le Bail method.

This was also the APD-II (Accuracy in Powder Diffraction, May 26-29, 1992, Gaithersburg, USA) meeting year, and I was invited to give a talk about modelling anisotropic crystallite size/microstrain in Rietveld analysis [39]. I also presented a poster entitled "Extracting structure factors from powder diffraction data by iterating full pattern profile fitting" [40] in which more was shown (see the abstract and the full poster, and a picture of the group of participants). The fact is that that poster was dictated by a dermic reaction after I learned the reason why Juan Rodriguez-Carvajal did not put any reference to me into the FULLPROF manual and used the "also" during the 1990 Toulouse Powder Diffraction IUCr Satellite Meeting. By the end of 1991, I had in hands a text signed by J. Pannetier who gave a talk about "Techniques of analysis of powder diffraction patterns (X-ray & neutron)" for the training of high level students at a workshop organized at Nantes - France (September 1991, IMN, now Rouxel Institute). In the document, there was the statement: about pattern decomposition: "A more efficient algorithm has been proposed recently by Rodriguez-Carvajal: instead of including the integrated intensities in the least squares refinement, a procedure that yields huge normal equation matrices and is prone to instabilities, it makes use of the Rietveld formula to calculate by iteration the integrated intensities". It was unclear to me why J. Pannetier could believe that Rodriguez-Carvajal could be the author of the method. Knowing that Rodriguez and Pannetier shared the same office at ILL, very probably also during the period when Rodriguez included my algorithm inside FULLPROF after hearing my explanations and with the help of the ARIT source code, I decided to write directly to Rodriguez about that, rather than to J. Pannetier. After all, the lack of any reference to me inside the FULLPROF manual about "pattern matching" could be very confusing and is sufficient for believing that the FULLPROF author is also the author of "pattern matching"... The Rodriguez reply is available though in part in french, spanish and english (pages 1, 2, 3, 4). After that, I obtained the two papers by Taylor et al. cited by Rodriguez. I could understand that Rodriguez was wrong since Taylor writes in his 1986 paper that he was using the same method as Toraya in 1984 (i.e. using the Rietveld decomposition formula in the normal way, just like every Rietveld user). I obtained also Toraya's paper. This explains why citation and discussion of the Taylor et al. (1986-87) and Toraya (1984) papers appear into the abstract of my poster at the APD-II meeting, claiming that my algorithm is different. But again, this was unsufficient. No change appeared into the FULLPROF manual, even not a citation to Taylor that would be consistent with Rodriguez declarations... Well, such is life ! Toraya was at APD-II and looked accurately at the poster, without claiming to be the author of the Le Bail method... Confused ? See more about that in 1993.

Moreover, in September 1992, M. Anne was the successor to J. Pannetier at the IMN workshop, Nantes, France. And guess what ? M. Anne attributed the paternity of my |F| extraction algorithm to Taylor. I tried to explain him that this was wrong, in a personal letter. I think I failed. It seems that the whole and enormous "Powder-Grenoble-School" could not believe at all that this simple algorithm was invented by an insignifiant guy from the small "Powder-Le Mans-School". Well, such is life. I was tired of this dialogue of the deaf. I never tried to discuss again with Rodriguez about that point. This led to some surprises later, always generated by the fact that people using FULLPROF had few reasons to believe that Rodriguez was not the "pattern matching" author. Even in my own lab (not mine, the lab in which I work as a lonesome researcher), people use FULLPROF and the words "pattern matching", and some ignore that I am the author. Well I suppose than in Hugo Rietveld laboratory, few people call his method the Rietveld method. That is the same in Le Mans. Nobody call my method the Le Bail method. And this is better anyway. No one can claim to be a prophet in his own country (in french : "Nul n'est prophète en son pays").

[28] D.E. Cox, High resolution powder diffraction and structure determination, Chapter 9 in Synchrotron Radiation Crystallography, P. Coppens, Academic Press (1992) 186-254.
[29] Determination of complex structures by combined neutron and synchrotron X-ray powder diffraction, R.E. Morris, W.T.A. Harrison, J.M. Nicol, A.P. Wilkinson & A.K. Cheetham, Nature 359 (1992) 519-522
ARIT :
[30] t-AlF3: crystal structure determination from X-ray powder diffraction data. A new MX3 corner-sharing octahedra 3D network, A. Le Bail, J.L. Fourquet & U. Bentrup, J. Solid State Chem. 100 (1992) 151-159.
[31] Polymorphism of CsAlF4. Synthesis and structure of two new crystalline forms, U. Bentrup, A. Le Bail, H. Duroy & J.L Fourquet, Eur. J. Solid State Inorg. Chem. 29 (1992) 371-381.
[32] Crystal structure and thermolysis of K2(H5O2)Al2F9, A. Le Bail, H. Duroy & J.L. Fourquet, J. Solid State Chem. 98 (1992) 151-158.
[33] X-ray powder structure determination of NaBaZrF7, Y. Gao, J. Guery & C. Jacoboni, Eur. J. Solid State Inorg. Chem. 29 (1992) 1285-1293.
[34] Structure determination of Na2PdP2O7 from X-ray powder diffraction, Y. Laligant, Eur. J. Solid State Inorg. Chem. 29 (1992) 83-94.
[35] Crystal structure of Li2PdP2O7 solved from X-ray powder diffraction,Y. Laligant, Eur. J. Solid State Inorg. Chem. 29 (1992) 239-247.
[36] Structure of the Lowest Temperature Phase of the Solid Benzene-Hexafluorobenzene Adduct, J.H. Williams, J.K. Cockcroft & A.N. Fitch, Angew. Chem. Int. Ed. Engl. 31 (1992) 1655-1657.
MPROF:
[37] Nb3(NbO)2(PO4)7 a novel niobium V oxophosphate : synthesis and crystal structure determination from high resolution X-ray powder diffraction, J.J. Zah-Letho, A. Jouanneaux, A.N. Fitch, A. Verbaere & M. Tournoux, Eur. J. Solid State Inorg. chem. 29 (1992) 1309-1320.
[38] Structure determination of Tl4V2O7 from powder diffraction data using an Inel X-ray PSD : stereochemical activity of thallium(I) lone pair, A. Jouanneaux, O. Joubert, M. Evain & M. Ganne, Powder Diffraction 7 (1992) 206-211.
GSAS:
[39] Determination of a molecular crystal structure by X-ray powder diffraction on a conventional laboratory instrument, P. Lightfoot, M. Tremayne, K.D.M. Harris & P.G. Bruce, J Chem. Soc., Chem. Commun. (1992) 1012-1016.
[=29] Determination of complex structures by combined neutron and synchrotron X-ray powder diffraction, R.E. Morris, W.T.A. Harrison, J.M. Nicol, A.P. Wilkinson & A.K. Cheetham, Nature 359 (1992) 519-522.
[40] Application of the combined maximum entropy and likelihood method to the ab initio determination of an organic crystal structure from X-ray powder diffraction data, M. Tremayne, P. Lightfoot, C. Glidewell, K.D.M. Harris, K. Shankland, C.J. Gilmore, G. Bricogne & P.G. Bruce, J. Mater. Chem. 2 (1992) 1301-1302.
[41] Ab initio structure determination of LiCF3SO3 from X-ray powder diffraction data using entropy maximisation and likelihood ranking, M. Tremayne, P. Lightfoot, M.A. Mehta, P.G. Bruce, K.D.M. Harris, K. Shankland, C.J. Gilmore & G. bricogne, J. Solid State Chem.100 (1992) 191-196.
FULLPROF:
[42] Crystal structure determination of lithium diborate hydrate LiB2O3(OH).H2O, from X-ray powder diffraction data collected with a curved position-sensitive detector, D. Louer, M. Louer & M. Touboul, J. Appl. Cryst. 25 (1992) 617-623. LBM software unidentified in the text:
[43] A remarkable change in framework cation position upon lithium exchange: the crystal structure of LiMnPO4(OH), M.A.G. Aranda, J.P. Attfield & S. Bruque, Angew. Chem., Int. Ed. Engl. 31 (1992) 1090-1092.
[44] The crystal structure of CBrF3 by high-resolution powder neutron diffraction, A. Jouanneaux, A.N. Fitch & J.K. Cockcroft, Mol. Phys. 1 (1992) 45-50.
[45] Ab initio determination of molecular structures using high-resolution powder diffraction data from a laboratory X-ray source, P. Lightfoot, C. Glidewell & P.G. Bruce, J. Mater. Chem. 2 (1992) 361-362.
[46] Determination of the structure of (VO)3(PO4)2.9H2O by powder X-ray diffraction analysis, R.G. Teller P. Blum, E. Kostiner & J.A. Hriljac, J. Solid State Chem. 97 (1992) 10-18.
[47] Modelling anisotropic crystallite size/microstrain in Rietveld analysis, A. Le Bail, NIST Special Publication 846 (1992) 142-153.
[48] Extracting structure factors from powder diffraction data by iterating full pattern profile fitting, A. Le Bail, NIST Special Publication 846 (1992) 213.

Other papers citing [1] in 1992 :
[49] CHEETHAM AK; WILKINSON AP  SYNCHROTRON X-RAY AND NEUTRON-DIFFRACTION STUDIES IN SOLID-STATE CHEMISTRY  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 1992, Vol 31, Iss 12, pp 1557-1570
[50] VAUGHAN GBM; HEINEY PA; COX DE; MCGHIE AR; JONES DR; STRONGIN RM; CICHY MA; SMITH THE ORIENTATIONAL PHASE-TRANSITION IN SOLID BUCKMINSTERFULLERENE EPOXIDE (C60O)  CHEMICAL PHYSICS 1992, Vol 168, Iss 1, pp 185-193
[51] CROSNIER MP; DELARUE E; CHOISNET J; FOURQUET JL  LI+/H+ EXCHANGE ON LI2TITEO6  EUROPEAN JOURNAL OF SOLID STATE AND INORGANIC CHEMISTRY 1992, Vol 29, Iss 2, pp 321-332
[52] GANNE M; JOUANNEAUX A; TOURNOUX M; LEBAIL A  STRUCTURE AND PHASE-TRANSITIONS OF LOW-DIMENSIONAL THALLIUM VANADIUM BRONZE TLXV2O5 (0.44-LESS-THAN-OR-EQUAL-TO-X-LESS-THAN-OR-EQUAL-TO-0.48)   JOURNAL OF SOLID STATE CHEMISTRY 1992, Vol 97, Iss 1, pp 186-198

1993

A very dense year indeed !

Publication of the Rietveld method book [53]... You have to remember that the authors were those invited to give a talk at a workshop in Petten (1989). Few authors seriously updated their manuscript so that, few is said about the Le Bail method in that book, even in the last chapter written by A.K. Cheetham.

Publication of a paper from Juan Rodriguez-Carvajal [54] entitled "Recent advances in magnetic structure determination by neutron powder diffraction". Is discussed in part in that paper the "method of profile fitting without a structural model". It is recalled "profile matching" instead of "pattern matching" as originally in FULLPROF, and it is said that "this procedure has been used first by Taylor [55-56] and Le Bail et al. [1]. OK, should we rename that method the Taylor method ? Well, in the reference given in [54] for Taylor, only one author is listed instead of three for the 1986 paper so that one may not be sure that Rodriguez has read that paper in which it is said "In 1984, Toraya et al. [57] solved and refined a large structure by decomposing Weissenberg powder data into Fo(hkl) with the Rietveld (1969) formula, and then using single crystal programs." The fact is that Taylor et al. in 1986 and Taylor in 1987 made the same as Toraya et al. in 1984 who applied the Rietveld decomposition formula in its normal way : once (not iterated) and starting from |Fcalc| coming from the structural model. Well, every guy using the Rietveld method do that without even knowing it. And this is absolutely not the Le Bail method which iterates the Rietveld decomposition formula starting from a set of arbitrarily all equal |F|s (not from |Fcalc|).

Amazingly, I received a letter from Hideo Toraya in 1993 asking me how the LBM was working. You may read these letters (1, 2, 3). It is clear from these letters that at least the method should not be renamed the Toraya method. Moreover, Toraya developped soon a method for extracting intensities by a Whole Powder Pattern Fitting (WPPF) technique with cell constraint, fully analogous to the Pawley method - but this is another story... Then I do not see how it is possible to say that "This procedure (the LBM) has been used first by Taylor" like it is stated in the Rodriguez-Carvajal paper [54].

First publication of a structure determined by using the new software EXTRACT [58] (Baerlocher), applying the LBM.

That year, I tried to publish a paper in Nature showing that there was no need for synchrotron data for solving a structure containing 29 independent atoms, because conventional X-ray proved to be sufficient for the beta-Ba3AlF9 structure. Well the Nature editor found the paper a bit controversial and suggested to publish the results elsewhere and to resubmit a shorter paper of comments about that. I agreed and submitted the crystallography results to J. Solid State Chem. as a Letter, and it was quickly accepted [63]. The comments send to Nature were again refused. Since it was a kind of criticism of a previous Nature paper, guess what, these comments were reviewed by a co-author of the paper in question (A.K. Cheetham) who rejected them...

[53] The Rietveld method, IUCr Monographs on Crystallography - 5, R.A. Young, Editor, Oxford Science Publication, 1993.
[54] Recent advances in magnetic structure determination by neutron powder diffraction, J. Rodriguez-Carvajal, Physica B 192 (1993) 55-69.
[55] A study of decomposition methods for refinement of H+-ZSM5 zeolite with powder diffraction data, J.C. Taylor, S.A. Miller and D.M. Bibby, Z. Kristallogr. 176 (1986) 183-192
[56] A comparison of the profile decomposition and Rietveld methods for structural refinement with powder diffraction data, J.C. Taylor, Z. Kristallogr. 181 (1987) 151-160.
[57] An application of the powder pattern fitting technique to the structure determination of one-dimensionally oriented fibrous crystals, H. Toraya, F. Marumo and T. Yamase, Acta Cryst. B40 (1984) 145-150
EXTRACT:
[58] Synthesis, characterization, and crystal structure of three homoleptic copper(I) thiolates: (Cu(CH3S-))n,  (C6H5)4P+]2[Cu5(CH3S-)7].C2H6O2, and [(C3H7)4N+]2[Cu4(CH3S-)6].CH4O, M. Baumgartner, H. Schmalle and C. Baerlocher, J. Solid State Chem. 107 (1993) 63-75.
GSAS:
[59]  Li6Zr2O7, a new anion vacancy ccp based structure, determined by ab initio powder diffraction methods, I. Abrahams, P. Lightfoot & P.G. Bruce, J. Solid State Chem. 104 (1993) 397-403.
[60] The synthesis and ab initio structure determination of Zn4O(BO3)2, a microporous zincoborate constructed of fused subunits of three- and five-membered rings, W.T.A Harrison, T.H. Gier & G.D. Stucky, Angew. Chem., Int. Ed. Engl. 32 (1993) 724-726.
ARIT:
[61] Crystal structure of a new oxyfluoride, Cd4F6O : relations to the fluorite and the beta-Bi2O3 types, A. Aftati, J.-C. Champarnaud-Mesjard & B. Frit, Eur. J. Solid State Inorg. Chem. 30 (1993) 1063-1073.
[62] Synthesis and crystal structure of Li8Bi2PdO10 determined ab initio from X-ray powder diffraction data, Y. Laligant & A. Le Bail, Eur. J. Solid State Inorg. Chem. 30 (1993) 689-698.
[63] Beta-Ba3AlF9, a complex structure determined from conventional X-ray powder diffraction, A. Le Bail, J. Solid State Chem. 103, (1993) 287-291.
MPROF:
[64] Preparation and structure of CuII(C2H5PO3). Structural transition between its hydrated and dehydrated forms, J. Le Bideau, B. Bujoli, A. Jouanneaux, C. Payen, P. Palvadeau & J. Rouxel, Inorg. Chem. 32 (1993) 4617-4620.
FULLPROF:
[65] Ab initio crystal structure determination of dihydrated copper(II) 5-sulfonic-8-quinolinolato complex (form I) from X-ray powder diffraction data. Filiations with related copper(II) sulfoxinates, S. Petit, G. Coquerel, G. Perez, D. Louer & M. Louer, New. J. Chem. 17 (1993) 187-192.
Unnamed LBM:
[66] Synthesis and structure of the novel layered oxide BiMo2O7OH.2H2O, J.A. Hriljac & C.C Torardi, Inorg. Chem. 32 (1993) 6003-6007.
[67] Investigation and rationalisation of hydrogen bonding patterns in sulfonylamino compounds and related materials: crystal structure determination of microcrystalline solids from powder X-ray diffraction data, P. Lightfoot, M. Tremayne, C. Glidewell, K.D.M. Harris & P.G. Bruce, J. Chem. Soc. Perkin Trans. 2 (1993) 1625-1630.

Other papers citing [1] in 1993 :
[68] EVAIN M; DENIARD P; JOUANNEAUX A; BREC R   POTENTIAL OF THE INEL X-RAY POSITION-SENSITIVE DETECTOR - A GENERAL STUDY OF THE DEBYE-SCHERRER SETTING  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1993, Vol 26, pp 563-569
[69] RANGAVITTAL N; ROW TNG; RAO CNR  LOCATION OF RARE-EARTH ATOMS IN ISOMORPHOUS SERIES OF COMPLEX OXIDES BY   EMPLOYMENT OF DIFFERENCE FOURIER SYNTHESES BASED ON X-RAY-POWDER PROFILE ANALYSIS - LA3LNBACU5O13+DELTA (LN = Y, LA, ND OR GD) AND LNBA2CU3O7+/-DELTA (LN = Y, ND, PR, GD OR DY)  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1993, Vol 26, pp 363-367
[70] ESTERMANN MA; GRAMLICH V  IMPROVED TREATMENT OF SEVERELY OR EXACTLY OVERLAPPING BRAGG-REFLECTIONS FOR THE APPLICATION OF DIRECT-METHODS TO POWDER DATA   JOURNAL OF APPLIED CRYSTALLOGRAPHY 1993, Vol 26, pp 396-404
[71] MAGUER JJ; COURBION G  A TRI-ALPHA-PBO2 RELATED STRUCTURE - LI4ZNIN2F12   JOURNAL OF SOLID STATE CHEMISTRY 1993, Vol 103, Iss 2, pp 466-471

1994

A good year for FULLPROF with nine applications [72-80] of the LBM, seven of them co-signed by D. Louër. Four applications for GSAS and one for ARIT.

The more complex structure ever solved from powder data is now La3Ti5Al15O37, with 60 independent atoms, still solved by A.K. Cheetham team [82], willing clearly to stay in pool position. From the abstract :"The applicability of powder diffraction techniques to structure determination has improved substantially in recent times, but it has only been successfully utilized in the solution of relatively simple structures of up to 29 atoms in the asymmetric unit. The structure La3Ti5Al15O37, which has 60 atoms in the asymmetric unit, has been solved using a combination of synchrotron X-ray and neutron powder diffraction. This represents a considerable advance in the size of structure that has been solved using powder diffraction techniques."

A competitor appears with a bayesian modification of the Pawley method [87].

FULLPROF:
[72] U(UO2)(PO4)2, a new mixed-valence uranium orthophosphate: ab initio structure determination from powder diffraction data and optical and X-ray photoelectron spectra, P. Benard, D. Louer, N. Dacheux, V. Brandel & M. Genet, Chem. Mater. 6 (1994) 1049-1058.
[73] Powder diffraction studies in the YONO3-Y2O3 system, D. Pelloquin, M. Louer & D. Louer, J. Solid State Chem. 112 (1994) 182-188.
[74] Synthesis, characterization, and ab initio structure determination from powder diffraction data of a new X' form of anhydrous copper(II) 8-hydroxyquinolate doped with amine. Modeling of the polymorphic transformation to the stable anhydrous beta'' form, S. Petit, G. Coquerel, G. Perez, D. Louer & M. Louer, Chem. Mater. 6 (1994) 116-121.
[75] The novel thiogermanate [(CH3)4N]4Ge4S10 with a high cubic cell volume. Ab initio structure determination from conventional X-ray powder diffraction, J.Y. Pivan, O. Achak, M. Louer & D. Louer, Chemistry of Materials 6 (1994) 827.
[76] Structure of MoO3.1/2H2O by conventional X-ray powder diffraction, P. Benard, L. Seguin, D. Louer & M. Figlarz, J. Solid State Chem.108 (1994) 170-176.
[77] Ab initio structure determination of Zr(OH)2SO4.3H2O using conventional X-ray powder diffraction, D. Gascoigne, S.E. Tarling, P. Barnes, C.F. Pygall, P. Benard & D. Louer, J. Appl. Cryst. 27 (1994) 399-405.
[78] An X-ray and neutron powder diffraction study of a new polymorphic phase of copper hydroxide nitrate, N. Guillou, M. Louer & D. Louer, J. Solid State chem. 109 (1994) 307-314.
[79] Bi7F11O5: a new ordered anion-excess fluorite-related structure with columnar clusters, J.-P. Laval, J.-C. Champarnaud-Mesjard, B. Frit, A. Britel & A. Mikou, Eur. J. Solid State Inorg. Chem. 31 (1994) 943-956.
[80] Crystal structure of Bi2CdO4, J.-C. Champarnaud-Mesjard, B. Frit, A. Aftati & M. El Farissi, Eur. J. Solid State Inorg. Chem. 31 (1994) 473-486.
GSAS:
[81] An examination of the structures of iodosylbenzene (PhIO) and the related imido compound, PhINSO2-4-Me-C6H4, by X-ray powder diffraction and EXAFS (extendex X-ray absorption fine structure) spectroscopy, C.J. Carmalt, J.G. Crossley, J.G. Knight, P. Lightfoot, A. Martin, M.P. Muldowney, N.C. Norman & G. Orpen, J. Chem. Soc., Chem. Commun., (1994) 2367-2368.
[82] Determination of complex structures from powder diffraction data: the crystal structure of La3Ti5Al15O37, R.E. Morris, J.J. Owen, J.K. Stalick & A.K. Cheetham, J. Solid State Chem. 111 (1994) 52-57.
[83] Crystal structures of the polymer electrolytes poly(ethylene oxide)4 : MSCN (M = NH4, K), P. Lightfoot, J.L. Nowinski & P.G. Bruce, J. Am. Chem. Soc. 116 (1994) 7469-7470.
[84] Ab initio determination of crystal structures by X-ray powder diffraction: structure of Li29Zr9Nb3O40, P. Lightfoot, J. B. Thomson, F.J. Little & P.G. Bruce, J. Mater. Chem. 4 (1994) 167-169.
ARIT:
[85] Ab initio crystal structure determination of VO(H2PO2)2.H2O from X-ray and neutron powder diffraction data. A monodimensional vanadium (IV) hypophosphite, A. Le Bail, M.D. Marcos & P. Amoros, Inorg. Chem. 33 (1994) 2607-2613.

Other papers citing [1] in 1994 :
[86] TAOUDI A; LAVAL JP; FRIT B  SYNTHESIS AND CRYSTAL-STRUCTURE OF 3 NEW RARE-EARTH OXYFLUORIDES RELATED  BADDELEYITE [LNOF-LN=TM, YB, LU]   MATERIALS RESEARCH BULLETIN 1994, Vol 29, Iss 11, pp 1137-1147
[87] SIVIA DS; DAVID WIF  A BAYESIAN-APPROACH TO EXTRACTING STRUCTURE-FACTOR AMPLITUDES FROM POWDER DIFFRACTION DATA  ACTA CRYSTALLOGRAPHICA SECTION A 1994, Vol 50, pp 703-714
[88] MASCIOCCHI N; CAIRATI P; CARLUCCI L; CIANI G; MEZZA G; SIRONI N  STRUCTURAL CHARACTERIZATION OF PYRIDAZINE (PYDZ) ADDUCTS OF MX(2) (M=MN, FE, CO, NI, CU OR ZN X=CL OR BR) - AB-INITIO X-RAY-POWDER DIFFRACTION DETERMINATION OF  POLYMERIC [NIX(2)(PYDZ)] COMPLEXES   JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS 1994, Iss 20, pp 3009-3015
[89] NOWINSKI JL; LIGHTFOOT P; BRUCE PG STRUCTURE OF LIN(CF3SO2)2, A NOVEL SALT FOR ELECTROCHEMISTRY  JOURNAL OF MATERIALS CHEMISTRY 1994, Vol 4, Iss 10, pp 1579-1580
[90] MASCIOCCHI N; BIANCHI R; CAIRATI P; MEZZA G; PILATI T; SIRONI A   P-RISCON - A REAL-SPACE SCAVENGER FOR CRYSTAL-STRUCTURE DETERMINATION FROM POWDER DIFFRACTION DATA   JOURNAL OF APPLIED CRYSTALLOGRAPHY 1994, Vol 27, pp 426-429
[91] RIDDELL FG; BRUCE PG; LIGHTFOOT P; ROGERSON M  PROBING MOLECULAR-MOTION BY SOLID-STATE NMR-SPECTROSCOPY AND HIGH-RESOLUTION POWDER X-RAY-DIFFRACTION  JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS 1994, Iss 2, pp 209-211
[92] FOURQUET JL; CALAGE Y; BENTRUP U FEALF5 - SYNTHESIS END CRYSTAL-STRUCTURE  JOURNAL OF SOLID STATE CHEMISTRY 1994, Vol 108, Iss 1, pp 189-192

1995

EXTRA is born [93]. "Extraction of structure-factor amplitudes from a powder diffraction pattern is not a straightforward procedure. Peak overlapping and background estimation are the main obstacles to the process: they may introduce strong correlations among reflection intensities and heavy errors in their estimates. The program EXTRA is described, which, on the basis of the Le Bail algorithm, is able reliably to estimate the structure-factor amplitudes in a fully automatic way." (from the paper abstract).

Even me I started to use FULLPROF which has become more user friendly than ARIT, a "dinosaurian" software. The domination of FULLPROF continues with 15 papers [94-108]. The total number of papers published about SDPD of a previously unknown structure, using the Le Bail method, is 27, almost twice the 1994 number.

Two other new names appear on the software market that include the Le Bail method : BNLFIT and AJUST.

That year occured the famous SDPD95 workshop : I am still not recognized as being an important expert in the field, since the "principal world experts" were all invited at SDPD95 but me (see 1, 2, 3). Well, is it because the organizer was co-author of a bayesian modified Pawley method presented at the workshop ? No, this is probably pure calumny. Science is not done that way. I Hope A.K. Cheetham mentioned the Le Bail method since it was used in more than 30% (or 40% ?) of the SDPDs at that date. Such is life. A book was announced to be built up from the invited speakers papers. See 2002, seven years later, for the publication of that book. Fortunately, fishes do not wait that long for being on your table, or they are frozen at least.

[93] EXTRA: A program for extracting structure factor amplitudes from powder diffraction data.  Altomare A; Burla MC; Cascarano G; Giacovazzo G; Guagliardi A; Moliterni AGG; Polidori G   JOURNAL OF APPLIED CRYSTALLOGRAPHY 1995, Vol 28, pp 842-846

FULLPROF:
[94] The ab initio structure determination of [(CH3)4N]2Ge4MnS10 from X-ray powder diffraction data, O. Achak, J.Y. Pivan, M. Maunaye, M. Louër & D. Louër, J. Alloys & Compounds 219 (1995) 111-115.
[95] Preparation and crystal structure of the deficient perovskite LaNiO2.5, solved from neutron diffraction data, J.A. Alonso & M.-J. Martinez-lope, J. Chem. Soc. Dalton Trans. (1995) 2819-2824.
[96] The layer structure of Zr(OH)3NO3 determined ab initio using conventional monochromatic X-ray powder diffraction,
P. Bénard & D. Louër, J. Phys. Chem. Solids 56 (1995) 1345-1352.
[97] NaBi2Sb3O11 : an ordered structure related to the cubic Ksb03 type, J.-C. Champarnaud-Mesjard, B. Frit, A. Aftati & M. El Farissi, Eur. J. Solid State Inorg. Chem. 32 (1995) 493-504.
[98] Ab initio structure determination of uranyl divanadate (UO2)2V2O7 from powder X-ray diffraction data, N. Tancret, S. Obbade & F. Abraham, Eur. J. Solid State Inorg. Chem. 32 (1995) 195-207.
[99] X-Ray powder diffraction structure of triclinic C60Br24(Br2)2, R.E. Dinnebier, P.W. Stephens, J.K. Carter, A.N. Lommen, P.A. Heiney, A.R. McGhie, L. Brard and A.B. Smith III, J. Appl. Cryst. 28 (1995) 327-334.
[100] Chemical twinning of the rock salt structure: CaTl2O4 and Ca2Tl2O5, the first two members of the new series CanTl2On+3, F. Goutenoire, V. Caignaert, M. Hervieu, C. Michel and B. Raveau, J. Solid State Chem. 114 (1995) 428-434.
[101] The calcium thallate Ca3Tl2O6, third member of the series CanTl2On+3, F. Goutenoire, V. Caignaert, M. Hervieu, C. Michel and B. Raveau, J. Solid State Chem. 115 (1995) 508-513.
[102] The calcium thallate Ca3Tl4O9, an intergrowth of the CaTl2O4 and Ca2Tl2O5 structures, member n = 1.5 of the series CanTl2On+3, F. Goutenoire, V. Caignaert, M. Hervieu & B. Raveau, J. Solid State Chem. 119 (1995) 134-141.
[103] Structures and thermal behaviour of Ce(IV) magnesium nitrate hydrates, N. Guillou, M. Louer, J.-P. Auffredic and D. Louer, Eur. J. Solid State Inorg. Chem. 32 (1995) 35-47.
[104] Synthesis and structure approach of barium-oxomercurato(II)-oxoruthenate(VI) BaHgRuO5, Th. Hansen, A. Le Bail & Y. Laligant, J. Solid State Chem. 120 (1995) 223-230 [and Materials Sci. Forum Vols. 228-231 (1996) 729-734].
[105] Synthesis and structure of Bi3NF6: a member with n=3 of the Vernier phases MnX2n+1, M. Hofmamn, E. Schweda, J. Strahle, J.P. Laval, B. Frit & M.A. Estermann, J. Solid State Chem. 114 (1995) 73-78.
[106] Crystal structure of Fe4V2Mo3O20 determined from conventional X-ray powder diffraction data, Y. Laligant, L. Permer and A. Le Bail, Eur. J. Solid State Inorg. Chem, 32 (1995) 325-334.
[107] Structure of FeVMoO7, A. Le Bail, L. Permer & Y. Laligant, Eur. J. Solid State Inorg. Chem. 32 (1995) 883-892.
[108] Structure determination of CuTh2(PO4)3, M. Louer, R. Brochu, D. Louer, S. Arsalane & M. Ziyad, Acta Crystallogr. B51 (1995) 908-913.
GSAS:
[109] Structure of Zr2(WO4)(PO4)2 from powder X-ray data, cation ordering with no superstructure, J.S.O Evans, T.A. Mary & A.W. Sleight, J. Solid State Chem. 120 (1995) 101-104.
[110] Tetrahedral-framework lithium zinc phosphate phases: location of light-atom positions in LiZnPO4.H2O by powder neutron diffraction and structure determination of LiZnPO4 by ab initio methods, W.T.A. Harrison, T.H. Gier, J.M. Nicol & G.D. Stucky, J. Solid State Chem. 114 (1995) 249-257.
[111] The Crystal Structure of Hydrated Sodium Aluminate, NaAlO2,5/4H2O, and its Dehydration Product, J.A. Kaduk and S. Pei, J. Solid State Chem., 115 (1995) 136-139.
[112] Cs(TiAs)O5 and Cs(TiP)O5: a disordered parent structure of ABOCO4 compounds, M. Kunz, R. Dinnebier, L.K. Cheng, E.M. McCarron, D.E. Cox, J.B. Parise, M. Gehrke, J. Calabrese, P.W. Stephens, T. Vogt & R. Papoular, J. Solid State Chem. 120 (1995) 290-310.
ARIT:
[113] Structure of [Pd(NH3)4]Cr2O7, Y. Laligant & A. Le Bail, Powder Diffraction, 10 (1995) 169-164.
[114] Lu3O2F5 : a new highly densified member (n=3) of the MnX2n+1 series of fluorite-related vernier phases, J.P. Laval, A. Taoudi, A. Abaouz & B. Frit, J. Solid State Chem. 119 (1995) 125-130.
BNLFIT (Locally modified Rietveld-Hewat program at Brookhaven National Laboratories):
[115] Direct methods structure determination from synchrotron powder diffraction data of a new clathrasil, TMA silicate, R.W. Broach, N.K. McGuire, C.C. Chao & R.M. Kirchner, J. Phys. Chem. Solids 56 (1995) 1363-1368.
EXTRACT:
[116] A tangent formula derived from Patterson-function arguments. III. Structure determination of zeolitic and layered materials from low-resolution
powder diffraction data, J. Rius, J. Sané, C. Miravitlles, H. Gies, B. Marler & U. Oberhagemann, Acta Cryst. A51 (1995) 840-845.
EXTRACT + AJUST:
[117] Ab-initio structure determination of zeolite RUB-10 from low resolution X-ray powder diffraction data, H. Gies & G. Rius, Z. Kristallogr. 210 (1995) 475-480.
Unnamed LBM:
[118] COS trapping by palladium pyrazolates - Addition vs. clathration, N. Masciocchi, M. Moret, A. Sironi, G.A. Ardizzoia, S. Cenini & G. La Monica, J. Chem. Soc., Chem. Commun. 19 (1995) 1955-1956.
[119] The structure of La4Ti9O24 from synchrotron X-ray powder diffraction, R.E. Morris, J.J. Owen & A.K. Cheetham, J. Phys. Chem. Solids 56 (1995) 1297-1303.
[120] Solid state lithium cyanocobaltates with a high capacity for reversible dioxygen binding - Synthesis, reactivity and structure, D. Ramprasad, G.P. Pez, B.H. Toby, T.J. Markley & R.M. Pearlstein, J. Am. Chem. Soc. 117 (1995) 10694-10701.

Other papers citing [1] in 1995 :
[121] Altomare A; Cascarano G; Giacovazzo C; Guagliardi A; Moliterni AGG; Burla MC; Polidori G  On the number of statistically independent observations in a powder diffraction pattern   JOURNAL OF APPLIED CRYSTALLOGRAPHY 1995, Vol 28, pp 738-744
[122] SINGH KK; PRADEEP T; SINHA APB; MORRIS DE; HRILJAC JA  HMTTEF.C-60-A 2-D CLOSE-PACKED LAYERED COMPOUND OF C-60  MATERIALS RESEARCH BULLETIN 1995, Vol 30, Iss 12, pp 1547-1552
[123] PAPOULAR RJ; COX DE  MODEL-FREE SEARCH FOR EXTRA-FRAMEWORK CATIONS IN ZEOLITES USING POWDER DIFFRACTION  EUROPHYSICS LETTERS 1995, Vol 32, Iss 4, pp 337-342
[124] VITALE G; BULL LM; MORRIS RE; CHEETHAM AK; TOBY BH; COE CG; MACDOUGALL JE  COMBINED NEUTRON AND X-RAY-POWDER DIFFRACTION STUDY OF ZEOLITE CA LSX AND A H-2 NMR-STUDY OF ITS COMPLEX WITH BENZENE  JOURNAL OF PHYSICAL CHEMISTRY 1995, Vol 99, Iss 43, pp 16087-16092
[125] IDER A; LAVAL JP; CARRE J; BASTIDE JP; FRIT B   STUDY ON ELECTRICAL AND RADIOCRYSTALLOGRAPHIC PROPERTIES OF THE SOLID FLUORITE SOLUTION IN THE SYSTEM PBF TEF4-TEO2  JOURNAL OF FLUORINE CHEMISTRY 1995, Vol 74, Iss 1, pp 141-147
[126] FINGER LW; HAZEN RM; FURSENKO BA   REFINEMENT OF THE CRYSTAL-STRUCTURE OF BASI4O9 IN THE BENITOITE FORM  JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 1995, Vol 56, Iss 10, pp 1389-1393
[127] FISCHER JE; BENDELE G; DINNEBIER R; STEPHENS PW; LIN CL; BYKOVETZ N; ZHU Q  STRUCTURAL-ANALYSIS OF FULLERENE AND FULLERIDE SOLIDS FROM SYNCHROTRON X-RAY-POWDER DIFFRACTION  JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 1995, Vol 56, Iss 10, pp 1445-1457
[128] FINNEY JL  THE COMPLEMENTARY USE OF X-RAY AND NEUTRON-DIFFRACTION IN THE STUDY OF CRYSTALS   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 1995, Vol 51, pp 447-467
[129] IHRINGER J  METHODS OF POWDER DIFFRACTION FOR THE STUDY OF PHASE-TRANSITIONS  DIFFUSIONLESS PHASE TRANSITIONS IN OXIDES AND SOME RECONSTRUCTIVE AND MARTENSITIC PHASE TRANSITIONS 1995, Vol 101-, pp 3-39
[130] TORAYA H; TSUSAKA S  QUANTITATIVE PHASE-ANALYSIS USING THE WHOLE-POWDER-PATTERN DECOMPOSITION METHOD .1. SOLUTION FROM KNOWLEDGE OF CHEMICAL-COMPOSITIONS  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1995, Vol 28, pp 392-399
[131] PARISE JB  STRUCTURAL CASE-STUDIES OF INCLUSION PHENOMENA IN ZEOLITES - XE IN RHO AND  STILBENE IN ZSM-5   JOURNAL OF INCLUSION PHENOMENA AND MOLECULAR RECOGNITION IN CHEMISTRY 1995,  Vol 21, Iss 1-4, pp 79-112
[132] ZHU Q  PRESSURE-INDUCED POLYMERIZATION OF TERNARY FULLERIDE SUPERCONDUCTORS  PHYSICAL REVIEW B 1995, Vol 52, Iss 2, pp R723-R726
[133] FITCH AN  HIGH-RESOLUTION POWDER DIFFRACTION STUDIES OF POLYCRYSTALLINE MATERIALS   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 1995, Vol 97, Iss 1-4, pp 63-69
[134] MAGUER JJ; COURBION G; SCHRIEWERPOTTGEN MS; FOMPEYRINE J; DARRIET J  SYNTHESIS, STRUCTURAL STUDY, AND MAGNETIC-BEHAVIOR OF A NEW CHLOROFLUORIDE  FAMILY - BA(2)M(2)F(7)CL AND BA(2)MM'F7CL (M, M'=MN2+, FE2+, CO2+, NI2+, ZN2+)  JOURNAL OF SOLID STATE CHEMISTRY 1995, Vol 115, Iss 1, pp 98-111
[135] FOURQUET JL; DUROY H; LACORRE P  TL2NB2O6+X (0-LESS-THAN-OR-EQUAL-TO-X-LESS-THAN-OR-EQUAL-TO-1) - A CONTINUOUS CUBIC PYROCHLORE TYPE SOLID-SOLUTION  JOURNAL OF SOLID STATE CHEMISTRY 1995, Vol 114, Iss 2, pp 575-584
[136] ZHU Q; COX DE; FISCHER JE  PHASE-TRANSITIONS IN KC60 - DIMER FORMATION VIA RAPID QUENCHING  PHYSICAL REVIEW B 1995, Vol 51, Iss 6, pp 3966-3969
[137] THOMAS P; GOUBY I; MERCURIO D; MERLE T; FRIT B   SYNTHESIS AND STRUCTURAL CHARACTERIZATION OF CUI AND CUII-DOPED CORDIERITES  MATERIALS RESEARCH BULLETIN 1995, Vol 30, Iss 2, pp 141-148

1996

AJUST is officially born [166] : "a new recursive formula for the estimation of the integrated intensities of partially overlapping peaks, using the same philosophy as the Le Bail method, is derived. It is extremely robust, allowing to introduce zero valued initial estimates of the integrated intensities."

Abstract from R.B. Von Dreele [171] (Rietveld analysis of high pressure powder diffraction data  HIGH PRESSURE RESEARCH 1996, Vol 14, Iss 4-6, pp 321-326) : "X-ray and neutron powder diffraction data obtained from samples contained within high pressure cells are generally of lower quality than data collected from samples at ambient conditions. The far smaller sample size as well as possible contamination of the pattern by the pressure cell means that Rietveld refinement techniques must be adapted to extract the maximum useful information from the data. These problems become paramount as larger structures at high pressure are attempted. Techniques such as ''leBail extraction'', ''soft restraints'' and ''rigid body refinement'' will be discussed with application to analysis of high pressure neutron powder diffraction data. "

That year, there are more papers citing [1] in reviews or for different applications (essentially for doing powder diffraction fits without structure) than SDPDs.

FULLPROF:
[138] Synthesis and ab initio structure determination from powder X-ray diffraction data of a new metallic mixed-valence platinum-lead oxide PbPt2O4, N. Tancret, S. Obbade, N. Bettahar & F. Abraham, J. Solid State Chem. 124 (1996) 309-318.
[139] Synthesis and characterization of two new ordered crystalline phases close to ThF4-ZrF4 fluoride glasses. II- Crystal structure of ThZr2F12, A.Taoudi, A. Mikou & J.-P. Laval, Eur. J. Solid State Inorg. Chem. 33 (1996) 1051-1062.
[140] Synthesis, ab initio structure determination from powder diffraction and spectroscopic properties of a new diuranium oxide phosphate, P. Benard, D. Louer, N. Dacheux, V. Brandel & M. Genet, Anales de Quimica 92 (1996) 79-87.
[141] Structures and phase transition of Bi2CdO2[GeO4], R.E. Dinnebier, P.W. Stephens, S. Wies &W. Eysel, J. Solid State Chem. 123 (1996) 371-377.
[142] Structure determination of two polymorphic phases of La(NO3)3.4H2O from X-ray powder diffraction, A.-E. Gobichon, M. Louer, J.P. Auffredic and D. Louer, J. Solid State Chem. 126 (1996) 127-134.
[143] Copper(II)-hydroxo-oxoruthenate(VI): CuRuO2(OH)4 - Ab initio structure determination by X-ray powder diffraction, Th. Hansen, Materials Science Forum Vols. 228-231 (1996) 723-728.
[144] Structure determination of zeta-Fe2N by neutron and synchrotron powder diffraction, D. Rechenbach & H. Jacobs, J. Alloys & Compounds 235 (1996) 15-22
GSAS:
[145] Synthesis, structure and characterization of uranium(IV) phenyl phosphonate, U(O3PC6H5)2, and uranium(IV) pyro phosphate, UP2O7, A. Cabeza, M.A.G. Aranda, F.M. Cantero, D. Lozano, M. Martinez-Lara & S. Bruque, J. Solid State Chem. 121 (1996) 181-189.
[146] Ab initio powder structure determination and thermal behavior of a new lead(II) phenylphosphonate, Pb(O3PC6H5) Cabeza A. Aranda MAG. Martinezlara M. Bruque S. Sanz J. Acta Crystallographica - Section B, Structural Science. 52(1996) 982-988.
[147] Synthesis and structure determination of BaHg2O2Cl2 by powder X-ray diffraction, W.T.A. Harrison, L.M. Liu & A.J. Jacobson, Angew. Chem. Int. Ed. Engl. 35 (1996) 625-627.
[148] Structure determination of a complex tubular uranyl phenylphosphonate, (UO2)3(HO3PC6H5)2(O3PC6H5)2.H2O, from conventional X-ray powder diffraction data, D.M. Poojary, A. Cabeza, M.A.G. Aranda, S. Bruque & A. Clearfield, Inorg. Chem. 35 (1996) 1468-1473.
[149] Ab initio structure solution of a novel aluminium methylphosphonate from laboratory X-ray powder diffraction data, L.J. Sawers, V.J. Carter, A.R. Armstrong, P.G. Bruce, P.A. Wright & B.E. Gore, J. Chem. Soc. Dalton Trans. 14 (1996) 3159-3161.
MPROF:
[150] Low temperature crystal structures of globular organic molecules, A.J. Mora & A.N. Fitch, Materials Science Forum Vols. 228-231 (1996) 863-868.
[151] Structural Determination of (CH3)2SBr2 using the Swiss-Norwegian beam line at ESRF, A.J. Mora, A.N. Fitch, P.N. Gates & A. Finch, Materials Science Forum Vols. 228-231 (1996) 601-606.
????????:
[152] PHASE TRANSITIONS IN 2-BROMONAPHTHALENE - THE STRUCTURE OF THE LOW TEMPERATURE PHASE FROM X-RAY POWDER DIFFRACTION, Sane J. Rius J. Louer D. Chanh NB. Journal of Physics & Chemistry of Solids. 57(1996) 1251-1257.
Unnamed LBM :
[153] Powder-diffraction solutions of the crystal structure of [Pd(NH3)4]C2O4, L.A. Solovyov, M.L. Blochina, S.D. Kirik, A.I. Blochin & M.G. Derikova, Powder Diffraction 11 (1996) 13-16.
[154] Structure transformation in diamine-dichloro-Palladium (II) studied by X-ray powder diffraction, L.A. Solovyov, S.D. Kirik, I.S. Yakimov, M.L. Blokhina & A.I. Blokhin, Materials Science Forum Vols. 228-231 (1996) 705-710.

Other papers citing [1] in 1996 :
[155] Parise JB; Wang YB; Gwanmesia GD; Zhang JZ; Sinelnikov Y; Chmielowski J; Weidner DJ; Liebermann RC  The symmetry of garnets on the pyrope (Mg3Al2Si3O12) majorite (MgSiO3) join  GEOPHYSICAL RESEARCH LETTERS 1996, Vol 23, Iss 25, pp 3799-3802
[156] Altomare A; Carrozzini B; Giacovazzo C; Guagliardi A; Moliterni AGG; Rizzi R  Solving crystal structures from powder data .1. The role of the prior information in the two-stage method  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1996, Vol 29, pp 667-673
[157}Altomare A; Foadi J; Giacovazzo C; Guagliardi A; Moliterni AGG  Solving crystal structures from powder data .2. Pseudotranslational symmetry and powder-pattern decomposition  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1996, Vol 29, pp 674-681
[158] Evans JSO; Mary TA; Vogt T; Subramanian MA; Sleight AW   Negative thermal expansion in ZrW2O8 and HfW2O8  CHEMISTRY OF MATERIALS 1996, Vol 8, Iss 12, pp 2809-2823
[159] Zhu Q; Li L; Masteller MS; DelCorso GJ  An increase of structural order parameter in Fe-Co-V soft magnetic alloy after thermal aging  APPLIED PHYSICS LETTERS 1996, Vol 69, Iss 25, pp 3917-3919
[160] Louer D   Powder X-ray diffraction 100 years after Roentgen  JOURNAL DE PHYSIQUE IV 1996, Vol 6, Iss C4, pp 57-69
[161] Brown CM; Cristofolini L; Kordatos K; Prassides K; Bellavia C; Gonzalez R; KeshavarzK M; Wudl F; Cheetham AK; Zhang JP; Andreoni W; Curioni A; [162] Fitch AN; Pattison P  On the crystal structure of azafullerene (C59N)(2) CHEMISTRY OF MATERIALS 1996, Vol 8, Iss 11, pp 2548-&
[163] Harris KDM; Tremayne M   Crystal structure determination from powder diffraction data  CHEMISTRY OF MATERIALS 1996, Vol 8, Iss 11, pp 2554-2570
[164] Oszlanyi G; Bortel G; Faigel G; Granasy L; Bendele GM; Stephens PW; Forro L Single C-C bond in (C-60)(2)(2-)   PHYSICAL REVIEW B 1996, Vol 54, Iss 17, pp 11849-11852
[165] Mora AJ; Fitch AN; Cole M; Goyal R; Jones RH; Jobic H; Carr SW   The structure of the calcined aluminophosphate ALPO(4)-5 determined by high-resolution X-ray and neutron  powder diffraction   JOURNAL OF MATERIALS CHEMISTRY 1996, Vol 6, Iss 11, pp 1831-1835
[166] Rius J; Sane J; Miravitlles C; Amigo JM; Reventos MM; Louer D  Determination of crystal structures from powder diffraction data by direct methods: Extraction of integrated intensities from partially overlapping Bragg reflections  ANALES DE QUIMICA 1996, Vol 92, Iss 4, pp 223-227
[167] Ferrari M; Lutterotti L; Matthies S; Polonioli P; Wenk HR  New opportunities in the texture and stress field by the whole pattern analysis   EUROPEAN POWDER DIFFRACTION: EPDIC IV, PTS 1 AND 2 1996, Vol 228, pp 83-88
[168] Cox DE; Papoular RJ  Structure refinement with synchrotron data: R-factors, errors and significance tests   EUROPEAN POWDER DIFFRACTION: EPDIC IV, PTS 1 AND 2 1996, Vol 228, pp 233-238
[169] Brown CM; Beer E; Bellavia C; Cristofolini L; Gonzalez R; Hanfland M; Hausermann D; KeshavarzK M; Kordatos  K; Prassides K; Wudl F   Effects of pressure on the azafullerene (C59N)(2) molecular solid to 22 GPa  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 1996, Vol 118, Iss 36, pp 8715-8716
[170] Altomare A; Burla MC; Cascarano G; Giacovazzo C; Guagliardi A; Moliterni AGG; Polidori G  Early finding of preferred orientation: Applications to direct methods   JOURNAL OF APPLIED CRYSTALLOGRAPHY 1996, Vol 29, pp 341-345
[171] VonDreele RB   Rietveld analysis of high pressure powder diffraction data  HIGH PRESSURE RESEARCH 1996, Vol 14, Iss 4-6, pp 321-326
[172] Subramanian MA; Toby BH; Ramirez AP; Marshall WJ; Sleight AW; Kwei GH  Colossal magnetoresistance without Mn3+/Mn4+ double exchange in the stoichiometric pyrochlore Tl2Mn2O7 SCIENCE 1996, Vol 273, Iss 5271, pp 81-84
[173] Poojary DM; Clearfield A Crystal structures of metallo-organo phosphates from X-ray powder diffraction data  JOURNAL OF ORGANOMETALLIC CHEMISTRY 1996, Vol 512, Iss 1-2, pp 237-242
[174] Roberts MA; Sankar G; Thomas JM; Jones RH; Du H; Chen J; Pang W; Xu R  Synthesis and structure of a layered titanosilicate catalyst with five-coordinate titanium  NATURE 1996, Vol 381, Iss 6581, pp 401-404
[175] Giacovazzo C  Direct methods and powder data: State of the art and perspectives  ACTA CRYSTALLOGRAPHICA SECTION A 1996, Vol 52, pp 331-339
[176] Aliyu HN; Gillard RD; Honeywill JD; Lightfoot P; Rocha J  Adducts between silver nitrate and di-iodo compounds, and some analogues
 Source:  POLYHEDRON 1996, Vol 15, Iss 14, pp 2409-2419
[177] Eylem C; Hriljac JA; Ramamurthy V; Corbin DR; Parise JB  Structure of a zeolite ZSM-5-bithiophene complex as determined by high-resolution synchrotron X-ray powder diffraction  CHEMISTRY OF MATERIALS 1996, Vol 8, Iss 4, pp 844-849
[178] Langford JI; Louer D  Powder diffraction   REPORTS ON PROGRESS IN PHYSICS 1996, Vol 59, Iss 2, pp 131-234
[179] Eylem C; Hung YC; Ju HL; Kim JY; Green DC; Vogt T; Hriljac JA; Eichhorn BW; Greene RL; SalamancaRiba L  Unusual metal-insulator transitions in the LaTi1-xVxO3 perovskite phases  CHEMISTRY OF MATERIALS 1996, Vol 8, Iss 2, pp 418-427
[180] Castro S; Gayoso M; Rivas J; Greneche JM; Mira J; Rodriguez C  Structural and magnetic properties of barium hexaferrite nanostructured particles prepared by the combustion method JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 1996, Vol 152, Iss 1-2, pp 61-69

1997

The LBM saga is not finished yet. Last but not least : EXTRA, introduced in 1995 and a few years later into the EXPO package shows here its first applications in association with SIRPOW. One day, probably in 1995 (?)  I was phoned by C. Giacovazzo who asked me in an excellent french what was the difference between the LBM and the "pattern matching" in FULLPROF. Well, I replied "nothing", this is the same and unique Le Bail method. He was surprised since there was no reference into the FULLPROF manual. I said that I was surprised too. Such is life.The Italian team worked a lot about the Le Bail method, and published many papers in the Journal of Applied Crystallography, mainly.

Some teams may use combinations (or successive use) of two software (EXTRA/FULLPROF), even sometimes Pawley and Le Bail method in the same manuscript (EXTRA/ALLHKL).

Special applications of the Le Bail method have extended to orientation distribution functions (ODF) or maximum entropy techniques for years already. In a 1997 paper by R.B. Von Dreele (J. Appl. Cryst. 30, 1997, 517-525) one can read in the introduction: "A new approach has recently been described by Wenk, Matthies & Lutterotti (1994) and Matthies, Lutterotti & Wenk (1997), in which fitting of neutron TOF diffraction data by the Le Bail modification (Le Bail, Duroy & Fourquet, 1988) of the Rietveld method is coupled with a procedure, WIMV (Matthies & Vinel, 1982), having some features in common with maximum-entropy techniques, to produce a description of the ODF. However, simultaneous evaluation of the crystal structure and the texture is precluded in this procedure by use of the Le Bail method in the Rietveld refinement.".

Contribution to ACA-97.

FULLPROF:
[181] Structure of Na2Ca(HPO4)2 determined ab initio from conventional powder diffraction data, Ben Chaabane T., Smiri-Dogguy L., Laligant Y. & Le Bail A. Eur. J. Solid State Inorg. Chem. 34 (1997) 937-946.
[182] Mo3O5(OH)2(AsO4)2: A new solid with a structure related to beta-VOPO4 Kasthuri Rangan K. Joubert 0. Verbaere A Tournoux M. Gopalakrishnan J. Eur. J. Solid State Inorg. Chem. 34 (1997) 511-525.
[183] Ab initio structure determination of two polymorphs of cyclopentadienylrubidium in a single powder pattern Dinnebier RE. Olbrich F. Vansmaalen S. Stephens PW. Acta Crystallographica - Section B53(1997) 153-158.
[184] Structure determination of uranium halogenide phosphates UXPO4.2H2O (X = Cl, Br) from powder diffraction data Benard-Rocherullé P. Louër M. Louër D. Dacheux N. Brandel V. Genet M. J Solid State Chem. 132 (1997) 315-322.
[185] Chimie douce synthesis and ab initio structure determination of (H3O)Yb3F10, H2O - A diamond type stacking of UOA([8]) Maguer JJ. Crosnier-Lopez MP. Courbion G. Journal of Solid State Chemistry. 128 (1997) 42-51.
[186] Crystal structure of K-Alumina : an X-ray powder diffraction, TEM and NMR study B. Ollivier, R. Retoux, P. Lacorre, D. Massiot and G. Férey, J. Mater. Chem. 7 (1997) 1049-1056.
[187] Crystal structure of the tetrapolyvanadate Fe2V4O13, L. Permer and Y. Laligant, European Journal of Solid State & Inorganic Chemistry. 34 (1997) 41-52.
[188] Crystal structure, including H-atom positions, of Ti2O(PO4)2(H2O)2 determined from synchrotron X-ray and neutron powder data Salvado M.A. Pertierra P. Garcia-Granda S. Garcia J.R. Fernandez-Diaz M.T. and Dooryhee E., Eur. J. Solid State Inorg. Chem. 34 (1997) 1237-1247.
[189] Ab initio powder structure determination of CaBa2(HPO4)2(H2PO4)2, a new phosphate with a M(TO4)4 chain structure Toumi M. Chabchoub S. Smiri-Dogguy L. and Laligant L. Eur. J. Solid State Inorg. Chem. 34 (1997) 1249-1257.
EXTRA/FULLPROF:
[190] Structure of zeolitic K2TiSi3O9.H2O determined ab initio from powder diffraction data, M.S. Dadachov and A. Le Bail, Eur. J. Solid State & Inorg. Chem. 34, 1997, 381-390.
EXTRA:
[191] Phosphorus(V) nitride imide HP4N7 - Synthesis from a momecular precursor and structure determination with synchrotron powder diffraction, Horstmann S. Irran E. Schnick W., Angewandte Chemie. International Ed. in English. 36 (1997) 1992-1994.
[192] Structure and luminescent properties of Y17.33(BO3)4(B2O5)2O16, Lin JH.  Zhou S.  Yang LQ.  Yao GQ.  Su MZ.  You LP., J. Solid State Chem.  134 (1997) 158-163.
[193] Ferroelectric tungsten trioxide, Woodward, P.M., Sleight, A.W. and Vogt, T., J. Solid State Chem. 131 (1997) 9-17
[194] Ab initio structure determination from X-ray powder diffraction data of tetraaquabismuth(III) triflate obtained from the nonahydrate, Louer M.  Leroux C.  Dubac J., Chemistry of Materials  9 (1997) 3012-3016.
EXTRA/ALLHKL;
[195] Crystal structure determination of barium oxalate, BaC2O4-3.5H2O/D2O, Neder R. Burghammer M. Schulz H. Christensen AN. Krane HG. Bell AMT. Hewat AW. Altomare A., Z. Kristallogr. 212(1997) 305-309.
MPROF:
[196] Structure of ITQ-4, a new pure silica polymorph containing large pores and a large void volume, P.A. Barrett, M.A. Camblor, A. Corma, R.H. Jones, and L.A. Villaescusa,n Chem Mater, 1997, 9, 1713-1715
AJUST:
[197] Structural analysis of zirconium hydroxide nitrate monohydrates by X-ray powder diffraction, P. Bénard-Rocherullé, J. Rius and D. Louër, J. Solid State Chem. 128 (1997) 295-304.
[198] Phase transition in tris(3,5-dimethylpyrazol-1-YL)methane - The structure of the high-temperature phase from X-ray powder diffraction, Ochando LE.  Rius J.  Louer D.  Claramunt RM.  Lopez C.  Elguero J.  Amigo  JM., Acta Crystallogr. B53 (1997) 939-944.
[199] Chiral molecular alloys - Patterson-search structure determination of (L)-carvone and (DL)-carvone from X-ray powder diffraction data at 218 K, Sane J. Rius J. Calvet T. Cuevasdiarte MA., Acta Crystallogr. B53 (1997) 702-707.
[200] Ab initio structure solution from X-ray powder data at moderate resolution - Crystal structure of a microporous layer silicate, Vortmann S. Rius J. Siegmann S. Gies H., Journal of Physical Chemistry B. 101(1997) 1292-1297.
ARIT:
[201] Structure of BaGaF5.2H2O from conventional and synchrotron powder diffraction data, Jouanneaux A. & Le Bail A., Eur. J. Solid State Inorg. Chem. 34 (1997) 925-936.
GSAS:
[202] Synthesis and X-ray powder structures of three novel titanium phosphate compounds, Poojary D.M. Bortun A.I. & Clearfield A., J. Solid State Chem. 132 (1997) 213-223.
Unamed LBM :
[203] Synthesis and structure of CaBiO2Cl, and SrBiO2Cl - new distorted variants of the Sillen X1 structure, Fray SM. Milne CJ. Lightfoot P., J. Solid State Chem. 128 (1997) 115-120.

Other papers citing [1] in 1997 :
[204] Grosse-Kunstleve RW; McCusker LB; Baerlocher C  Powder diffraction data and crystal chemical information combined in an automated structure determination procedure for zeolites  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1997, Vol 30, pp 985-995
[205] Bortel G; Pekker S; Granasy L; Faigel G; Oszlanyi G  Molecular and crystal structure of the AC(60) (A = K, Rb)  JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 1997, Vol 58, Iss 11, pp 1893-1896
[206] Masciocchi N; Sironi A  The contribution of powder diffraction methods to structural co-ordination chemistry  JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS 1997, Iss 24, pp 4643-+
[207] Corradi E; Masciocchi N; Palyi G; Ugo R; Vizi-Orosz A; Zucchi C; Sironi A  Synthesis and X-ray powder diffraction characterization of (OC)(2)RhCl2Rh(cod) (cod = cycloocta-1,4-diene)  JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS 1997, Iss 24, pp 4651-4655
[208] Poojary DM; Zhang BL; Clearfield A  Pillared layered metal phosphonates. Syntheses and X-ray powder structures of copper and zinc alkylenebis(phosphonates)  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 1997, Vol 119, Iss 51, pp 12550-12559
[209] Attfield MP; Weigel SJ; Cheetham AK On the nature of nonframework cations in a zeolitic deNO(x) catalyst - A synchrotron X-ray diffraction and ESR study of Cu-ferrierite  JOURNAL OF CATALYSIS 1997, Vol 172, Iss 2, pp 274-280
[210] Zhao YS; Von Dreele RB; Weidner DJ; Schiferl D   P-V-T data of hexagonal boron nitride hBN and determination of pressure and temperature using thermoelastic equations of state of multiple phases   HIGH PRESSURE RESEARCH 1997, Vol 15, Iss 6, pp 369-386
[211] Dadachov MS; Rocha J; Ferreira A; Lin Z; Anderson MW  Ab initio structure determination of layered sodium titanium silicate containing edge-sharing titanate chains (AM-4)  Na-3(Na,H)Ti2O2[Si2O6]center dot 2.2H(2)O  CHEMICAL COMMUNICATIONS 1997, Iss 24, pp 2371-2372
[212] Barnes CM; Bohle DS; Dinnebier RE; Madsen SK; Stephens PW  Structural and spectroscopic studies of two phases of the organometallic chain polymer [Ru-2{mu(2):mu(2):eta(2)-O2PMe2}(2)(CO)(4)](n)   INORGANIC CHEMISTRY 1997, Vol 36, Iss 25, pp 5793-5798
[213] Pavese A; Ferraris G; Prencipe M; Ibberson R  Cation site ordering in phengite 3T from the Dora-Maira massif (western Alps): a variable-temperature neutron powder diffraction study   EUROPEAN JOURNAL OF MINERALOGY 1997, Vol 9, Iss 6, pp 1183-1190
[214] Fowkes AJ; Fox JM; Henry PF; Heyes SJ; Rosseinsky MJ  Expanded close-packed fullerides: The reactivity of Na2C60 with ammonia  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 1997, Vol 119, Iss 43, pp 10413-10423
[215] Poojary DM; Clearfield A  Application of X-ray powder diffraction techniques to the solution of unknown crystal structures    ACCOUNTS OF CHEMICAL RESEARCH 1997, Vol 30, Iss 10, pp 414-422
[216] VonDreele RB  Quantitative texture analysis by Rietveld refinement  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1997, Vol 30, pp 517-525
[217] Dinnebier RE; Pink M; Sieler J; Stephens PW  Novel alkali-metal coordination in phenoxides: Powder diffraction results on C6H5OM (M=Li, Na, K, Rb, Cs)   INORGANIC CHEMISTRY 1997, Vol 36, Iss 16, pp 3398-3401
[218] Roca M; Marcos MD; Amoros P; Alamo J; BeltranPorter A; BeltranPorter D  Synthesis and crystal structure of a novel lamellar barium derivative: Ba(VOPO4)(2)center dot 4H(2)O. Synthetic pathways for layered oxovanadium phosphate hydrates M(VOPO4)(2)center dot nH(2)O   INORGANIC CHEMISTRY 1997, Vol 36, Iss 16, pp 3414-3421
[219] LeBail A; Jouanneaux A A qualitative account for anisotropic broadening in whole-powder-diffraction-pattern fitting by second-rank tensors  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1997, Vol 30, pp 265-271
[220] Andreev YG; Lightfoot P; Bruce PG  A general Monte Carlo approach to structure solution from powder-diffraction data: Application to poly(ethylene oxide)(3):LiN(SO2CF3)(2)  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1997, Vol 30, pp 294-305
[221] Dinnebier RE; Olbrich F; Bendele GM  Cyclopentadienylcaesium by high-resolution X-ray powder diffraction  ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS 1997, Vol 53, pp 699-701
[222] Carrozzini B; Giacovazzo C; Guagliardi A; Rizzi R; Burla MC; Polidori G  Solving crystal structures from powder data .3. The use of the probability distributions for estimating the vertical bar F vertical bar's  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1997, Vol 30, pp 92-97
[223] Pavese A; Catti M; Ferraris G; Hull S  P-V equation of state of portlandite, Ca(OH)(2), from powder neutron diffraction data   PHYSICS AND CHEMISTRY OF MINERALS 1997, Vol 24, Iss 2, pp 85-89
[224] Fei YW; Bertka CM; Finger LW  High-pressure iron sulfur compound, Fe3S2, and melting relations in the Fe-FeS system  SCIENCE 1997, Vol 275, Iss 5306, pp 1621-1623
[225] Muralidharan G; Richardson JW; Epperson JE; Chen H  Lattice parameters and compositions of gamma and gamma' during coarsening in the Ni-Al-Si system: A neutron powder diffraction study  SCRIPTA MATERIALIA 1997, Vol 36, Iss 5, pp 543-549
[226] Kuntscher CA; Bendele GM; Stephens PW   Alkali-metal stoichiometry and structure of K4C60 and Rb4C60  PHYSICAL REVIEW B 1997, Vol 55, Iss 6, pp R3366-R3369
[227] Matthies S; Lutterotti L; Wenk HR Advances in texture analysis from diffraction spectra  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1997, Vol 30, pp 31-42
[228] Battle PD; Green MA; Laskey NS; Millburn JE; Murphy L; Rosseinsky MJ; Sullivan SP; Vente JF  Layered Ruddlesden-Popper manganese oxides: Synthesis and cation ordering  CHEMISTRY OF MATERIALS 1997, Vol 9, Iss 2, pp 552-559
[229] Mauricot R; Gareh J; Evain M  Crystal structure of Ce2O2.5S, an oxidized form of Ce2O2S, from neutron and X-ray powder diffraction  ZEITSCHRIFT FUR KRISTALLOGRAPHIE 1997, Vol 212, Iss 1, pp 24-28
[230] Radaelli PG; Cox DE; Marezio M; Cheong SW  Charge, orbital, and magnetic ordering in La0.5Ca0.5MnO3  PHYSICAL REVIEW B 1997, Vol 55, Iss 5, pp 3015-3023
[231] Prassides K; Vavekis K; Kordatos K; Tanigaki K; Bendele GM; Stephens PW  Loss of cubic symmetry in low-temperature Na2RbC60  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 1997, Vol 119, Iss 4, pp 834-835
[232] Lutterotti L; Matthies S; Wenk HR; Schultz AS; Richardson JW  Combined texture and structure analysis of deformed limestone from time-of-flight neutron diffraction spectra  JOURNAL OF APPLIED PHYSICS 1997, Vol 81, Iss 2, pp 594-600
[233] Bohle DS; Dinnebier RE; Madsen SK; Stephens PW  Characterization of the products of the heme detoxification pathway in malarial late trophozoites by X-ray diffraction  JOURNAL OF BIOLOGICAL CHEMISTRY 1997, Vol 272, Iss 2, pp 713-716
[234] Zhao YS; VonDreele RB; Shankland TJ; Weidner DJ; Zhang JZ; Wang YB; Gasparik T  Thermoelastic equation of state of jadeite NaAlSi2O6: An energy-dispersive Reitveld refinement study of low symmetry and multiple phases diffraction  GEOPHYSICAL RESEARCH LETTERS 1997, Vol 24, Iss 1, pp 5-8
[235] Evans JSO; Hu Z; Jorgensen JD; Argyriou DN; Short S; Sleight AW  Compressibility, phase transitions, and oxygen migration in zirconium tungstate, ZrW2O8  SCIENCE 1997, Vol 275, Iss 5296, pp 61-65

1998

SDPD Round Robin. In spite of all the above publications, that round robin has shown that SDPD is still not routine !

ECM-18 : Trends in SDPD.

The Dupont Powder Challenge has been won.

Papers citing [1] in 1998 :
[236] Poojary DM; Zhang BL; Clearfield A   Synthesis and structures of barium arylbisphosphonates derived from X-ray powder data   ANALES DE QUIMICA-INTERNATIONAL EDITION 1998, Vol 94, Iss 6, pp 401-405
[237] Masciocchi N; Ardizzoia GA; LaMonica G; Maspero A; Sironi A  Unique formation of a crystal phase containing cyclic oligomers and helical polymers of the same monomeric fragment  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1998, Vol 37, Iss 24, pp 3366-3369
[238] Andreev YG; Bruce PG   Solving crystal structures of molecular solids without single crystals: a simulated annealing approach  JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS 1998, Iss 24, pp 4071-4080
[239] Villaescusa LA; Barrett PA; Camblor MA  Calcination of octadecasil: Fluoride removal and symmetry of the pure SiO2 host  CHEMISTRY OF MATERIALS 1998, Vol 10, Iss 12, pp 3966-3973
[240] Louer D   Advances in powder diffraction analysis  ACTA CRYSTALLOGRAPHICA SECTION A 1998, Vol 54, pp 922-933
[241] Danielson E; Devenney M; Giaquinta DM; Golden JH; Haushalter RG; McFarland EW; Poojary DM; Reaves CM; Weinberg WH;  Di Wu X   X-ray powder structure of Sr2CeO4: a new luminescent material discovered by combinatorial chemistry  JOURNAL OF MOLECULAR STRUCTURE 1998, Vol 470, Iss 1-2, pp 229-235
[242] Cabeza A; Aranda MAG; Bruque S   Structural complexity and metal coordination flexibility in two acetophosphonates  JOURNAL OF MATERIALS CHEMISTRY 1998, Vol 8, Iss 11, pp 2479-2485
[243] Villaescusa LA; Barrett PA; Camblor MA   Synthesis and structure of ITQ-9: a new microporous SiO2 polymorph  CHEMICAL COMMUNICATIONS 1998, Iss 21, pp 2329-2330
[244] Meden A  Crystal structure solution from powder diffraction data - State of the art and perspectives  CROATICA CHEMICA ACTA 1998, Vol 71, Iss 3, pp 615-633
[245] Bataille T; Benard-Rocherulle P; Louer D  Thermal behavior of zinc phenylphosphonate and structure determination of gamma-Zn2P2O7 from X-ray powder diffraction data   JOURNAL OF SOLID STATE CHEMISTRY 1998, Vol 140, Iss 1, pp 62-70
[246] Dinnebier RE; Pink M; Sieler J; Norby P; Stephens PW  Powder structure solutions of the compounds potassium phenoxide-phenol: C6H5OK center dot xC(6)H(5)OH (x = 2, 3)    INORGANIC CHEMISTRY 1998, Vol 37, Iss 19, pp 4996-5000
[247] Knudsen KD; Pattison P; Fitch AN; Cernik RJ   Solution of the crystal and molecular structure of complex low-symmetry organic compounds with powder diffraction techniques: Fluorescein diacetate  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1998, Vol 37, Iss 17, pp 2340-2343
[248] Diaz-Cabanas MJ; Barrett PA; Camblor MA   Synthesis and structure of pure SiO2 chabazite: the SiO2 polymorph with the lowest framework density
 Source:   CHEMICAL COMMUNICATIONS 1998, Iss 17, pp 1881-1882
[249] Chu F; Zhu Q; Thoma DJ; Mitchell TE   Structural and defect analysis of V-alloyed C15 NbCr2 from high resolution synchrotron X-ray powder diffraction PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES 1998, Vol 78, Iss 3, pp 551-565
[250] Poojary DM; Bortun AI; Bortun LN; Trobajo C; Garcia JR; Clearfield A   Synthesis and characterization of a porous zirconium arsenate, [Zr-3(AsO4)(4)(H2O)(2)]center dot 2H(2)O   MICROPOROUS AND MESOPOROUS MATERIALS 1998, Vol 20, Iss 1-3, pp 77-85
[251] Cabeza A; Aranda MAG; Bruque S; Poojary DM; Clearfield A; Sanz J   Aluminum phenylphosphonates: A fertile family of compounds   INORGANIC CHEMISTRY 1998, Vol 37, Iss 17, pp 4168-4178
[252] Alconchel S; Sapina F; Beltran D; Beltran A   Chemistry of interstitial molybdenum ternary nitrides MnMo3N (M = Fe, Co, n = 3; M = Ni, n = 2)  JOURNAL OF MATERIALS CHEMISTRY 1998, Vol 8, Iss 8, pp 1901-1909
[253] Barrett PA; Diaz-Cabanas MJ; Camblor MA; Jones RH  Synthesis in fluoride and hydroxide media and structure of the extra-large pore pure silica zeolite CIT-5  JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 1998, Vol 94, Iss 16, pp 2475-2481
[254] Altomare A; Burla MC; Camalli M; Carrozzini B; Cascarano G; Giacovazzo C; Guagliardi A; Moliterni AGG; Polidori G; Rizzi R   Toward EXPO: From the powder pattern to the crystal structure   EPDIC 5, PTS 1 AND 2 1998, Vol 278-2, pp 284-288
[255] Altomare A; Giacovazzo C; Guagliardi A; Moliterni AGG  Solving crystal structures from powder data: The use of a molecular fragment    EPDIC 5, PTS 1 AND 2 1998, Vol 278-2, pp 289-293
[256] Wilde L; Trommer J; Steinike U; Worzala H; Wolf GU   Ab initio structure analysis of VO(HPO4)    EPDIC 5, PTS 1 AND 2 1998, Vol 278-2, pp 704-707
[257] Chen CY; Finger LW; Medrud RC; Kibby CL; Crozier PA; Chan IY; Harris TV; Beck LW; Zones SI   Synthesis, structure, and physicochemical and catalytic characterization of the novel high-silica large-pore zeolite SSZ-42   CHEMISTRY-A EUROPEAN JOURNAL 1998, Vol 4, Iss 7, pp 1312-1323
[258] Margadonna S; Brown CM; Dennis TJS; Lappas A; Pattison P; Prassides K; Shinohara H  Crystal structure of the higher fullerene C-84 CHEMISTRY OF MATERIALS 1998, Vol 10, Iss 7, pp 1742-+
[259] Attfield MP; Sleight AW   Exceptional negative thermal expansion in AlPO4-17 CHEMISTRY OF MATERIALS 1998, Vol 10, Iss 7, pp 2013-2019
[260] Allen KM; Dennis TJS; Rosseinsky MJ; Shinohara H    Isomer specific intercalation chemistry: Potassium insertion into the D-2 and D-2d isomers of C-84   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 1998, Vol 120, Iss 27, pp 6681-6689
[261] Dahlke P; Henry PF; Rosseinsky MJ   Cs4C60: single phase synthesis and orientational order   JOURNAL OF MATERIALS CHEMISTRY 1998, Vol 8, Iss 7, pp 1571-1576
[262] Schmidt MW; Finger LW; Angel RJ; Dinnebier RE   Synthesis, crystal structure, and phase relations of AlSiO3OH, a high-pressure hydrous phase  AMERICAN MINERALOGIST 1998, Vol 83, Iss 7-8, pp 881-888
[263] Oszlanyi G; Baumgartner G; Faigel G; Granasy L; Forro L  Polymer-monomer phase transition in Na4C60 PHYSICAL REVIEW B 1998, Vol 58, Iss 1, pp 5-7
[264] Trommer J; Worzala H; Rabe S; Schneider M  Structural investigations of ammonium vanadium diphosphates by X-ray powder diffraction    JOURNAL OF SOLID STATE CHEMISTRY 1998, Vol 136, Iss 2, pp 181-192
[265] Barrett PA; Camblor MA; Corma A; Jones RH; Villaescusa LA   Synthesis and structure of as-prepared ITQ-4, a large pore pure silica zeolite: The role and location of fluoride anions and organic   cations  JOURNAL OF PHYSICAL CHEMISTRY B 1998, Vol 102, Iss 21, pp 4147-4155
[266] Aranda MAG; Losilla ER; Cabeza A; Bruque S   Effective correction of peak asymmetry: Rietveld refinement of high-resolution synchrotron powder data of   Li-1.8(Hf1.2Fe0.8)(PO4)(3)  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1998, Vol 31, pp 16-21
[267]) Altomare A; Foadi J; Giacovazzo C; Moliterni AGG; Burla MC; Polidori G   Solving crystal structures from powder data. IV. The use of patterson information for estimating the vertical bar F vertical bar's  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1998, Vol 31, pp 74-77
[268] Masciocchi N; Cairati P; Sironi A  Crystal structure determination of molecular compounds from conventional powder diffraction data: Trimeric silver(I) 3,5-dimethylpyrazolate   POWDER DIFFRACTION 1998, Vol 13, Iss 1, pp 35-40
[269] Beck HP; Schramm M; Haberkorn R; Dinnebier R; Stephens PW  Synthesis and crystal structure of Rb6Pb5Cl16   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 1998, Vol 624, Iss 3, pp 393-398
[270] Attfield MP; Sleight AW  Strong negative thermal expansion in siliceous faujasite  CHEMICAL COMMUNICATIONS 1998, Iss 5, pp 601-602
[271] Zhao J; Glazounov AE; Zhang QM; Toby B  Neutron diffraction study of electrostrictive coefficients of prototype cubic phase of relaxer ferroelectric PhMg1/3 Nb-2/3 O-3  APPLIED PHYSICS LETTERS 1998, Vol 72, Iss 9, pp 1048-1050
[272] Parise JB; Theroux B; Li R; Loveday JS; Marshall WG; Klotz S  Pressure dependence of hydrogen bonding in metal deuteroxides: a neutron powder diffraction study of Mn(OD)(2) and beta-Co(OD)(2.)  PHYSICS AND CHEMISTRY OF MINERALS 1998, Vol 25, Iss 2, pp 130-137
[273] Sankar G; Wyles JK; Jones RH; Thomas JM; Catlow CRA; Lewis DW; Clegg W; Coles SJ; Teat SJ  Structure of templated microcrystalline DAF-5 (Co0.28Al0.72PO4C10H20N2) determined by synchrotron-based diffraction methods  CHEMICAL COMMUNICATIONS 1998, Iss 1, pp 117-118

1999

SDPD discussion list open in March 1999. Three years later, 320 subscribers and 762 emails distributed.

Contribution to the Kunming (China) workshop, in July, on structure determination and refinement from powder data.

Contribution to IUCr XVIIIth, Glasgow, Scotland : Workshop on structure solution from powder data. The Practice of "|Fobs|" Extraction from Powder Diffraction Data.

SDPD Internet Course open in September 1999.

EXPO is born [299].

Papers citing [1] in 1999 :
[274] Shen CP; Chacon LC; Rosov N; Elder SH; Allman JC; Bartlett N  The structure of R-NiF3, and synthesis, and magnetism of new R(3)over-bar (MNiF6)-Ni-II-F-IV (M = Fe, Co, Cu, Zn), and (MNiF4)-Ni-II-F-II (M = Co, Cu)  COMPTES RENDUS DE L ACADEMIE DES SCIENCES SERIE II FASCICULE C-CHIMIE 1999, Vol 2, Iss 11-13, pp  557-563
[275] Petrykin VV; Berastegui P; Kakihana M  Crystal structure of Nd2BaCu3O7.3 determined from X-ray and neutron powder diffraction data   CHEMISTRY OF MATERIALS 1999, Vol 11, Iss 12, pp 3445-3451
[276] Von Dreele RB Combined Rietveld and stereochemical restraint refinement of a protein crystal structure  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32, pp 1084-1089
[277] Engel GE; Wilke S; Konig O; Harris KDM; Leusen FJJ  PowderSolve - a complete package for crystal structure solution from powder diffraction patterns  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32, pp 1169-1179
[278] Handrosch C; Dinnebier R; Bondarenko G; Bothe E; Heinemann F; Kisch H  Charge-transfer complexes of metal dithiolenes XXVI Azobipyridinium dications and radical monocations as accepters  EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 1999, Iss 8, pp 1259-1269
[279] El-Himri A; Cairols M; Alconchel S; Sapina F; Ibanez R; Beltran D; Beltran A   Freeze-dried precursor-based synthesis of new vanadium-molybdenum oxynitrides  JOURNAL OF MATERIALS CHEMISTRY 1999, Vol 9, Iss 12, pp 3167-3171
[280] Kongshaug KO; Fjellvag H; Lillerud KP  Layered aluminophosphates I. Crystal structure of two novel layered aluminophosphates solved ab initio from powder diffraction data  MICROPOROUS AND MESOPOROUS MATERIALS 1999, Vol 32, Iss 1-2, pp 17-28
[281] Guillou N; Ferey G  Hydrothermal synthesis and structural characterization of two layered diamine pentamolybdates: (C2H10N2) [Mo5O16] and (C4H12N2) [Mo5O16]  JOURNAL OF SOLID STATE CHEMISTRY 1999, Vol 147, Iss 1, pp 240-246
[282] Plevert J; Yamamoto K; Chiari G; Tatsumi T  UTM-1: An eight-membered ring zeolite with the basic building chains of the MFI topology   JOURNAL OF PHYSICAL CHEMISTRY B 1999, Vol 103, Iss 41, pp 8647-8649
[283] Barrett PA; Diaz-Cabanas MJ; Camblor MA  Crystal structure of zeolite MCM-35 (MTF)  CHEMISTRY OF MATERIALS 1999, Vol 11, Iss 10, pp 2919-2927
[284] Putz H; Schon JC; Jansen M  Combined method for ab initio structure solution from powder diffraction data  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32, pp 864-870
[285] Altomare A; Giacovazzo C; Guagliardi A; Moliterni AGG; Rizzi R  Solving crystal structures from powder data. V. Located molecular fragment and powder-pattern decomposition  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32, pp 963-967
[286] Hong SB; Kim SH; Kim YG; Kim YC; Barrett PA; Camblor MA   Synthesis of microporous gallosilicates with the CGS topology  JOURNAL OF MATERIALS CHEMISTRY 1999, Vol 9, Iss 10, pp 2287-2289
[287] Clarke SJ; Michie CW; Rosseinsky MJ  Structure of Zr2ON2 by neutron powder diffraction: The absence of nitride-oxide ordering  JOURNAL OF SOLID STATE CHEMISTRY 1999, Vol 146, Iss 2, pp 399-405
[288] Mora AJ; Fitch AN  The low-temperature structures of bicyclo[3.3.1]nonan-9-one and 3-azabicyclo[3.2.2]nonane  ZEITSCHRIFT FUR KRISTALLOGRAPHIE 1999, Vol 214, Iss 8, pp 480-485
[289] Dinnebier RE; Von Dreele R; Stephens PW; Jelonek S; Sieler J  Structure of sodium para-hydroxybenzoate, NaO2C-C6H4OH by powder diffraction: application of a phenomenological model of anisotropic peak width   JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32, pp 761-769
[290] Pavese A; Ferraris G; Pischedda V; Mezouar M  Synchrotron powder diffraction study of phengite 3T from the Dora-Maira massif: P-V-T equation of state and petrological  consequences  PHYSICS AND CHEMISTRY OF MINERALS 1999, Vol 26, Iss 6, pp 460-467
[291] Kongshaug KO; Fjellvag H; Lillerud KP  Layered aluminophosphates II. Crystal structure and thermal behaviour of the layered aluminophosphate UiO-15 and its high  temperature variants  JOURNAL OF MATERIALS CHEMISTRY 1999, Vol 9, Iss 7, pp 1591-1598
[292] Comotti A; Simonutti R; Catel G; Sozzani P   Isolated linear alkanes in aromatic nanochannels  CHEMISTRY OF MATERIALS 1999, Vol 11, Iss 6, pp 1476-1483
[293] Tribaudino M; Benna P; Bruno E; Hanfland M  High pressure behaviour of lead feldspar (PbAl2Si2O8)   PHYSICS AND CHEMISTRY OF MINERALS 1999, Vol 26, Iss 5, pp 367-374
[294] Muller J; Ruschewitz U; Indris O; Hartwig H; Stahl W  Structure of ammonia trimethylalane (Me3Al-NH3): Microwave spectroscopy, X-ray powder diffraction, and ab initio calculations   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 1999, Vol 121, Iss 19, pp 4647-4652
[295] Wagner P; Zones SI; Davis ME; Medrud RC  SSZ-35 and SSZ-44: Two related zeolites containing pores circumscribed by ten- and eighteen-membered rings  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1999, Vol 38, Iss 9, pp 1269-1272
[296] Schmidt MU; Dinnebier RE  Combination of energy minimizations and rigid-body Rietveld refinement: the structure of 2,5-dihydroxybenzo[de]benzo[4,5]imidazo[2,1-a]isoquinolin-7-one   JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32, pp 178-186
[297] Zhao YS; Von Dreele RB; Weidner DJ Correction of diffraction optics and P-V-T determination using thermoelastic equations of state of multiple phases  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32, pp 218-225
[298] Stephens PW   Phenomenological model of anisotropic peak broadening in powder diffraction  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32, pp 281-289
[299] Altomare A; Burla MC; Camalli M; Carrozzini B; Cascarano GL; Giacovazzo C; Guagliardi A; Moliterni AGG; Polidori G; Rizzi R  EXPO: a program for full powder pattern decomposition and crystal structure solution   JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32, pp 339-340
[300] Wessels T; Baerlocher C; McCusker LB   Single-crystal-like diffraction data from polycrystalline materials   SCIENCE 1999, Vol 284, Iss 5413, pp 477-479
[301] Cristofolini L; Ricco M; De Renzi R   NMR and high-resolution x-ray diffraction evidence for an alkali-metal fulleride with large interstitial clusters: Li12C60   PHYSICAL REVIEW B 1999, Vol 59, Iss 13, pp 8343-8346
[302] Pavese A; Ferraris G; Pischedda V; Ibberson R  Tetrahedral order in phengite 2M(1) upon heating, from powder neutron diffraction, and thermodynamic consequences   EUROPEAN JOURNAL OF MINERALOGY 1999, Vol 11, Iss 2, pp 309-320
[303] Kariuki BM; Belmonte SA; McMahon MI; Johnston RL; Harris KDM; Nelmes RJ  A new approach for indexing powder diffraction data based on whole-profile fitting and global optimization using a genetic algorithm   JOURNAL OF SYNCHROTRON RADIATION 1999, Vol 6, pp 87-92
[304] Poojary DM; Zhang BL; Clearfield A  Syntheses and X-ray powder structures of two zinc propylenebis(phosphonates)  CHEMISTRY OF MATERIALS 1999, Vol 11, Iss 2, pp 421-426
[305] Dinnebier RE; Schneider M; van Smaalen S; Olbrich F; Behrens U  Disorder determined by high-resolution powder diffraction: structure of pentamethylcyclopentadienyllithium   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 1999, Vol 55, pp 35-44
[306] McCusker LB; Von Dreele RB; Cox DE; Louer D; Scardi P   Rietveld refinement guidelines  JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32, pp 36-50
[307] Rius J; Miravitlles C; Gies H; Amigo JM A tangent formula derived from Patterson-function arguments. VI. Structure solution from powder patterns with systematic overlap   JOURNAL OF APPLIED CRYSTALLOGRAPHY 1999, Vol 32, pp 89-97
[308] Lappas A; Brown CM; Kordatos K; Suard E; Tanigaki K; Prassides K   Neutron diffraction study of the polymeric structure of Na2RbC60  JOURNAL OF PHYSICS-CONDENSED MATTER 1999, Vol 11, Iss 2, pp 371-381
[309] Cabeza A; Aranda MAG; Bruque S   New lead triphosphonates: synthesis, properties and crystal structures  JOURNAL OF MATERIALS CHEMISTRY 1999, Vol 9, Iss 2, pp 571-578
[310] Vaughan GBM; Mora AJ; Fitch AN; Gates PN; Muir AS   A high resolution powder X-ray diffraction study of the products of reaction of dimethyl sulfide with bromine; crystal and molecular  structures of (CH3)(2)SBrn (n = 2, 2.5 or 4)   JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS 1999, Iss 1, pp 79-84

2000

Papers citing [1] in 2000 :
[311] El Feki H; Naddari T; Savariault JM; Ben Salah A Localization of potassium in substituted lead hydroxyapatite: Pb9.30K0.60(PO4)(6)(OH)(1.20) by X-ray diffraction SOLID STATE SCIENCES 2000, Vol 2, Iss 7, pp 725-733
[312] Radosavljevic I; Howard JAK; Sleight AW  Synthesis and structure of two new bismuth cadmium vanadates, BiCdVO5 and BiCd2VO6, and structures of BiCa2AsO6 and BiMg2PO6  INTERNATIONAL JOURNAL OF INORGANIC MATERIALS 2000, Vol 2, Iss 6, pp 543-550
[313] Gaudin E; Petricek V; Boucher F; Taulelle F; Evain M  Structures and phase transitions of the A(7)PSe(6) (A = Ag, Cu) argyrodite-type ionic conductors. III. alpha-Cu7PSe6  ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 2000, Vol 56, pp 972-979
[314] Mansourian-Hadavi N; Ko D; Mason TO; Poeppelmeier KR Quadruple and quintuple perovskite-layered cuprates (NdDyBa2-xSrxCu2+yTi2-yO11-delta and NdDyCaBa2-xSrxCu2+yTi3-yO14-delta): Their defect chemistry and electrical properties  JOURNAL OF SOLID STATE CHEMISTRY 2000, Vol 155, Iss 1, pp 216-224
[315] Plevert J; Kubota Y; Honda T; Okubo T; Sugi Y  GUS-1: a mordenite-like molecular sieve with the 12-ring channel of ZSM-12  PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2000, Vol 2, Iss 23, pp 2363-2364
[316] Nyman M; Bonhomme F; Teter DM; Maxwell RS; Gu BX; Wang LM; Ewing RC; Nenoff TM  Integrated experimental and computational methods for structure determination and characterization of a new, highly stable cesium silicotitanate phase, Cs2TiSi6O15 (SNL-A)  CHEMISTRY OF MATERIALS 2000, Vol 12, Iss 11, pp 3449-3458
[317] Palombari R; Andersen AMK; Andersen IGK; Andersen EK Cathodic insertion of ions in tungsten(VI) oxide from aqueous media  JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS 2000, Iss 22, pp 4028-4031
[318] Hutson ND; Yang RT   Structural effects on adsorption of atmospheric gases in mixed Li,Ag-X-zeolite  AICHE JOURNAL 2000, Vol 46, Iss 11, pp 2305-2317
[319] El-Himri A; Sapina F; Ibanez R; Beltran A  Synthesis of new vanadium-chromium and chromium-molybdenum oxynitrides by direct ammonolysis of freeze-dried precursors  JOURNAL OF MATERIALS CHEMISTRY 2000, Vol 10, Iss 11, pp 2537-2541
[320] Hutson ND; Reisner BA; Yang RT; Toby BH Silver ion-exchanged zeolites Y, X, and low-silica X: Observations of thermally induced cation/cluster migration and the resulting  effects on the equilibrium adsorption of nitrogen  CHEMISTRY OF MATERIALS 2000, Vol 12, Iss 10, pp 3020-3031
[321] Stetzer MR; Heiney PA; Stephens PW; Dinnebier RE; Zhu Q; McGhie AR; Strongin RM; Brandt BM; Smith AB  Structure and phase transitions of the 6,6-cyclopropane isomer of C61H2 PHYSICAL REVIEW B 2000, Vol 62, Iss 14, pp 9305-9316
[322] Zhao YS; Lawson AC; Zhang JZ; Bennett BI; Von Dreele RB  Thermoelastic equation of state of molybdenum  PHYSICAL REVIEW B 2000, Vol 62, Iss 13, pp 8766-8776
[323] Toby BH; Khosrovani N; Dartt CD; Davis ME; Parise JB  Structure-directing agents and stacking faults in the CON system: a combined crystallographic and computer simulation study   MICROPOROUS AND MESOPOROUS MATERIALS 2000, Vol 39, Iss 1-2, pp 77-89
[324] Kongshaug KO; Fjellvag H; Lillerud KP Layered aluminophosphates III. Crystal structure and thermal properties of the novel layered aluminophosphate UiO-18  MICROPOROUS AND MESOPOROUS MATERIALS 2000, Vol 38, Iss 2-3, pp 311-321
[325] Takenobu T; Chen XH; Iwasa Y; Mitani T   Synthesis and structure of BaxC70  MOLECULAR CRYSTALS AND LIQUID CRYSTALS 2000, Vol 340, pp 617-622
[326] Friedel P; Bergmann J   Molecular modelling features in XPD Rietveld refinement of organic structures  EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 2000, Vol 321-3, pp 34-39
[327] Pagola S; Stephens PW Towards the solution of organic crystal structures by powder diffraction  EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 2000, Vol 321-3, pp 40-45
[328] Izumi F; Ikeda T  A Rietveld-analysis program RIETAN-98 and its applications to zeolites  EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 2000, Vol 321-3, pp 198-203
[329] Trommer J; Schneider M; Worzala H; Fitch AN  Structure determination of CaH2P2O7 from in situ powder diffraction data  EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 2000, Vol 321-3, pp 374-379
[330] Bataille T; Auffredic JP; Louer D  A powder diffraction study of the crystal structure and the dehydration process of yttrium potassium oxalate tetrahydrate   EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 2000, Vol 321-3, pp 976-981
[331] Wilde I; Worzala H; Steinike U; Wolf GU  NH4(VO2)(2)PO(4)x3H(2)O - ab initio structure analysis and its transformation during the ammoxidation of toluene  EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 2000, Vol 321-3, pp 982-987
[332] Brunelli M; Fitch AN; Mora AJ  Crystal structures of bicyclic organic molecules   EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 2000, Vol 321-3, pp 1092-1097
[333] Andersen AMK; Norby P  Ab initio structure determination and Rietveld refinement of a high-temperature phase of zirconium hydrogen phosphate and a new polymorph of zirconium pyrophosphate from in situ temperature-resolved powder diffraction data  ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 2000, Vol 56, pp 618-625
[334] Kongshaug KO; Fjellvag H; Lillerud KP  Synthesis and ab-initio structure determination of organically templated magnesium phosphates from powder diffraction data  JOURNAL OF MATERIALS CHEMISTRY 2000, Vol 10, Iss 8, pp 1915-1920
[335] Carlson S  High-pressure studies of the cubic to rhombohedral transformation in NbO2F   JOURNAL OF APPLIED CRYSTALLOGRAPHY 2000, Vol 33, pp 1175-1176
[336] Altomare A; Giacovazzo C; Guagliardi A; Moliterni AGG; Rizzi R; Werner PE  New techniques for indexing: N-TREOR in EXPO  JOURNAL OF APPLIED CRYSTALLOGRAPHY 2000, Vol 33, pp 1180-1186
[337] Woodward PM; Cox DE; Moshopoulou E; Sleight AW; Morimoto S  Structural studies of charge disproportionation and magnetic order in CaFeO3  PHYSICAL REVIEW B 2000, Vol 62, Iss 2, pp 844-855
[338] Chaplais G; Le Bideau J; Leclercq D; Mutin H; Vioux A  Novel aluminium phenyl, benzyl, and bromobenzylphosphonates: structural characterisation and hydration-dehydration reactions   JOURNAL OF MATERIALS CHEMISTRY 2000, Vol 10, Iss 7, pp 1593-1601
[339] Kongshaug KO; Fjellvag H; Lillerud KP  Synthesis and crystal structure of the hydrated magnesium diphosphate Mg2P2O7 center dot 3.5H(2)O and its high temperature variant Mg2P2O7 center dot H2O   SOLID STATE SCIENCES 2000, Vol 2, Iss 2, pp 205-214
[340] Kutzke H; Klapper H; Hammond RB; Roberts KJ  Metastable beta-phase of benzophenone: independent structure determinations via X-ray powder diffraction and single crystal studies ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 2000, Vol 56, pp 486-496
[341] Matijasic A; Paillaud JL; Patarin J  Synthesis, characterization and structure determination of Mu-15: a new fluorogallophosphate with fluoride as a specific template of the  D4R units   JOURNAL OF MATERIALS CHEMISTRY 2000, Vol 10, Iss 6, pp 1345-1351
[342] Carlson S; Andersen AMK  High-pressure transitions of trigonal alpha-ZrMo2O8  PHYSICAL REVIEW B 2000, Vol 61, Iss 17, pp 11209-11212
[343] Park JH; Woodward PM  Synthesis, structure and optical properties of two new Perovskites: Ba2Bi2/3TeO6 and Ba3Bi2TeO9  INTERNATIONAL JOURNAL OF INORGANIC MATERIALS 2000, Vol 2, Iss 1, pp 153-166
[344] Bellitto C; Federici F; Altomare A; Rizzi R; Ibrahim SA  Synthesis, X-ray powder structure, and magnetic properties of the new, weak ferromagnet iron(II) phenylphosphonate   INORGANIC CHEMISTRY 2000, Vol 39, Iss 8, pp 1803-1808
[345] Pagola S; Stephens PW; Bohle DS; Kosar AD; Madsen SK  The structure of malaria pigment beta-haematin  NATURE 2000, Vol 404, Iss 6775, pp 307-310
[346] Pattison P; Knudsen KD; Fitch AN  Accuracy of molecular structures determined from high-resolution powder diffraction. The example of m-fluorobenzoic acid  JOURNAL OF APPLIED CRYSTALLOGRAPHY 2000, Vol 33, pp 82-86
[347] Smith LJ; Eckert H; Cheetham AK  Site preferences in the mixed cation zeolite, Li,Na-chabazite: A combined solid-state NMR and neutron diffraction study  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2000, Vol 122, Iss 8, pp 1700-1708
[348] Roisnel T; Nunez P; Tressaud A; Molins E; Rodriguez-Carvajal J Investigation of K2MnF5 center dot H2O by neutron diffraction  JOURNAL OF SOLID STATE CHEMISTRY 2000, Vol 150, Iss 1, pp 104-111
[349] Bortun AI; Bortun LN; Poojary DM; Xiang OY; Clearfield A  Synthesis, characterization, and ion exchange behavior of a framework potassium titanium trisilicate K2TiSi3O9 center dot H2O and its protonated phases   CHEMISTRY OF MATERIALS 2000, Vol 12, Iss 2, pp 294-305
[350] Benard-Rocherulle P; Louer D  Ab initio structure determination of new mixed zirconium hydroxide nitrates ZrM(OH)(2)(NO3)(3) (M = K, Rb) from X-ray powder  diffraction data JOURNAL OF SOLID STATE CHEMISTRY 2000, Vol 149, Iss 1, pp 167-175
[351] Lanning OJ; Habershon S; Harris KDM; Johnston RL; Kariuki BM; Tedesco E; Turner GW  Definition of a 'guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from  powder diffraction data  CHEMICAL PHYSICS LETTERS 2000, Vol 317, Iss 3-5, pp 296-303
[352] Ardizzoia GA; LaMonica G; Maspero A; Moret M; Masciocchi N  Pyrazolato metal complexes: Synthesis, characterization and X-ray crystal structures of polynuclear organometallic Re-Mn derivatives EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2000, Iss 1, pp 181-187

2001

A visit at the Web of Science in April 2001 gave 293 citations for paper [1] (see the list) (some citations may be negative...) and 441 for the Juan Rodriguez-Carvajal paper [42]. Most review papers about SDPD are citing reference [1]. You may be sure that papers using the LBM do not cite all the right reference [1]. Just like for the Rietveld method, the LBM can be used wihout any reference, or giving the software reference only (FULLPROF, GSAS, etc), or just telling "the structure factor amplitudes were extracted by the Le Bail method".

Altomare et al. [353] propose a modification of the Le Bail method. To become the Altomare method ? See APD-III and her abstract (.doc file).

[353] Altomare, A., Giacovazzo, C., Moliterni, A. G. G. & Rizzi, R. (2001). A random procedure for the decomposition of a powder pattern in EXPO. J. Appl.
Cryst. 34, 704-709.

This above paper follows a long list of publications dealing (sometimes especially) with the Le Bail method and produced by the Italian team since 1995. Few new SDPDs in these papers, but a lot of theory and investigations for improving software like EXTRA, SIRPOW and then EXPO :
- Altomare, A., Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Rizzi, R. (1999). EXPO: a program for full powder pattern decomposition and crystal structure solution. J. Appl. Cryst. 32, 339-340.
- Altomare, A., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G. & Rizzi, R. (1999). Solving crystal structures from powder data. V. Located molecular fragment and powder-pattern decomposition. J. Appl. Cryst. 32, 963-967.
- Altomare, A., Foadi, J., Giacovazzo, C., Moliterni, A. G. G., Burla, M. C. & Polidori, G. (1998). Solving Crystal Structures from Powder Data. IV. The Use of the Patterson Information for Estimating the |F|'s. J. Appl. Cryst. 31, 74-77.
- Altomare, A., Carrozzini, B., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G. & Rizzi, R. (1996). Solving Crystal Structures from Powder Data. I. The Role of the Prior Information in the Two-Stage Method. J. Appl. Cryst. 29, 667-673.
- Altomare, A., Foadi, J., Giacovazzo, C., Guagliardi, A. & Moliterni, A. G. G. (1996). Solving Crystal Structures from Powder Data. II. Pseudotranslational Symmetry and Powder-Pattern Decomposition. J. Appl. Cryst. 29, 674-681.
- Altomare, A., Burla, M. C., Cascarano, G., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G. & Polidori, G. (1995). EXTRA: a program for extracting structure-factor amplitudes from powder diffraction data. J. Appl. Cryst. 28, 842-846.
- Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Burla, M. C. & Polidori, G. (1995). On the Number of Statistically Independent Observations in a Powder Diffraction Pattern. J. Appl. Cryst. 28, 738-744.

Papers citing [1] in 2001 :
[354] Berti G , A method for routine comparison of XRPD measurements,  POWDER DIFFRACTION 2001, Vol 16, Iss 1, pp 1-5
[355] Ciurchea D  Structure and superconducting characteristics of a defective (Bi1.6Pb0.4)(Sr1.8Ba0.2)(Ca1.96Lu0.04)Cu3Oy superconductor  INTERNATIONAL JOURNAL OF MODERN PHYSICS B 2001, Vol 15, Iss 2, pp 157-165
[356] Pavese A; Diella V; Levy D; Hanfland M Synchrotron X-ray powder diffraction study of natural P2/n-omphacites at high-pressure conditions  PHYSICS AND CHEMISTRY OF MINERALS 2001, Vol 28, Iss 1, pp 9-16
[357] Kongshaug KO; Fjellvag H; Lillerud KF  The synthesis and characterization of a new manganese phosphate templated by piperazine  JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 156, Iss 1, pp 32-36
[358] Losilla ER; Cabeza A; Bruque S; Aranda MAG; Sanz J; Iglesias JE; Alonso JA  Syntheses, structures, and thermal expansion of germanium pyrophosphates  JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 156, Iss 1, pp 213-219
[359] Knapp M; Ruschewitz U  Structural phase transitions in CaC2   CHEMISTRY-A EUROPEAN JOURNAL 2001, Vol 7, Iss 4, pp 874-880
[360] Zhukov SG; Chernyshev VV; Babaev EV; Sonneveld EJ; Schenk H  Application of simulated annealing approach for structure solution of molecular crystals from X-ray laboratory powder data   ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2001, Vol 216, Iss 1, pp 5-9
[361] Brunelli M; Fitch AN; Jouanneaux A; Mora AJ  Crystal and molecular structures of norbornene  ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2001, Vol 216, Iss 1, pp 51-55
[362] Mazza D; Ronchetti S; Delmastro A; Tribaudino M; Kockelmann W  Silica-free mullite structures in the Al2O3-B2O3-P2O5 ternary system CHEMISTRY OF MATERIALS 2001, Vol 13, Iss 1, pp 103-108
[363] Markvardsen AJ; David WIF; Johnson JC; Shankland K A probabilistic approach to space-group determination from powder diffraction data ACTA CRYSTALLOGRAPHICA SECTION A 2001, Vol 57, pp 47-54
[364] Dertinger A; Dinnebier RE; Kreyssig A; Stephens PW; Pagola S; Loewenhaupt M; van Smaalen S; Braun HF Microscopic changes in HoNi2B2C due to thermal treatment and its effect on superconductivity - art. no. 184518 PHYSICAL REVIEW B 2001, Vol 6318, Iss 18, pp 4518-+
[365] Lu GL; Chen LS; Wang LB; Yuan HT Study on the phase composition of Mg2-xMxNi (M=Al, Ti) alloys JOURNAL OF ALLOYS AND COMPOUNDS 2001, Vol 321, Iss 1, pp L1-L4
[366] Pertierra P; Salvado MA; Garcia-Granda S; Garcia JR; Bortun AI; Bortun LN; Clearfield A Synthesis and structural study of K2PbSi3O9 center dot H2O with the structure of kostylevite MATERIALS RESEARCH BULLETIN 2001, Vol 36, Iss 3-4, pp 717-725
[367} Ikeda T; Akiyama Y; Izumi F; Kiyozumi Y; Mizukami F; Kodaira T Crystal structure of a helix layered silicate containing tetramethylammonium ions in sodalite-like cages CHEMISTRY OF MATERIALS 2001, Vol 13, Iss 4, pp 1286-1295
[368] Tribaudino M; Prencipe M The compressional behavior of P4/n vesuvianite  CANADIAN MINERALOGIST 2001, Vol 39, pp 145-151
[369] Tanahashi Y; Nakamura H; Yamazaki S; Kojima Y; Saito H; Ida T; Toraya H Ab initio structure determination of monoclinic 2,2-dihydroxymethylbutanoic acid from synchrotron radiation powder diffraction data: combined use of direct methods and the Monte Carlo method ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 2001, Vol 57, pp 184-189
[370] Ciraolo MF; Hanson JC; Norby P; Grey CP An in-situ X-ray powder diffraction study of the adsorption of hydrofluorocarbons in zeolites  JOURNAL OF PHYSICAL CHEMISTRY B 2001, Vol 105, Iss 13, pp 2604-2611
[371] Vanhoyland G; Bouree F; Van Bael MK; Mullens J; Van Poucke LC Structure determination and refinement of acid strontium oxalate from X-ray and neutron powder diffraction JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 157, Iss 2, pp 283-288
[372] Meignen V; Deudon C; Lafond A; Boyer-Candalen C; Meerschaut A Single crystal structure and magnetic properties of a new quaternary samarium-titanium oxyselenide: Sm3Ti3Se2O8 SOLID STATE SCIENCES 2001, Vol 3, Iss 1-2, pp 189-194
[373] Laval JP; Taoudi A; Abaouz A Characterization and defect structure of anion-excess fluorite-related phases in LnOF-LnF(3) systems (Ln = Nd, Sm, Eu, Gd): From isolated defect clustering to "vernier" modulated phases JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 157, Iss 1, pp 134-143
[374] Porob-DG; Row-TNG Ab initio structure determination via powder X-ray diffraction PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES CHEMICAL SCIENCES. 113 (2001) 435-444.
[375] Coste S; Kopnin E; Evain M; Jobic S; Payen C; Brec R Na3Cr2P3S12 and K3Cr2P3S12: Two new one-dimensional thiophosphate compounds with a novel structure JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 162, Iss 2, pp 195-203
[376] Nair S; Tsapatsis M; Toby BH; Kuznicki SM A study of heat-treatment induced framework contraction in strontium-ETS-4 by powder neutron diffraction and vibrational spectroscopy JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2001, Vol 123, Iss 51, pp 12781-12790
[377] Lu GL; Chen LS; Hu XR; Wang LB; Yuan HT The crystal structure of new hydrogen storage Mg3MNi2 (M=Al, Ti) alloys ACTA METALLURGICA SINICA 2001, Vol 37, Iss 5, pp 459-462
[378] Izumi F; Kumazawa S; Ikeda T; Hu WZ; Yamamoto A; Oikawa K MEM-based structure-refinement system REMEDY and its applications EPDIC 7: EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 2001, Vol 378-3, pp 59-64
[379] Solans X The limits to the determination of crystal structure from powder X-ray diffraction data EPDIC 7: EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 2001, Vol 378-3, pp 80-85
[380] Jouanneaux A; Le Gonidec X; Fitch AN WinMProf: Visual Rietveld software EPDIC 7: EUROPEAN POWDER  DIFFRACTION, PTS 1 AND 2 2001, Vol 378-3, pp 112-117
[381] Papoular RJ Automated estimations of asymmetric linewidth parameters for high-resolution X-ray & neutron powder diffraction data EPDIC 7: EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 2001, Vol 378-3, pp 262-267
[382] Benard-Rocherulle P; Tronel H; Louer D Structure and thermal behaviour of new potassium and ammonium lanthanum sulfates from X-ray powder diffraction EPDIC 7: EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 2001, Vol 378-3, pp 476-481
[383] Delgado G; Mora AJ Crystal structure determination of p-bromoaniline using laboratory X-ray powder diffraction data EPDIC 7: EUROPEAN POWDER DIFFRACTION, PTS 1 AND 2 2001, Vol 378-3, pp 795-797
[384] Toraya H Crystal structure analysis using high-resolution synchrotron radiation powder diffraction data JOURNAL OF THE CERAMIC SOCIETY OF JAPAN 2001, Vol 109, Iss 11, pp 903-910
[385] Andreev YG; Bruce PG Using crystallography to understand polymer electrolytes JOURNAL OF PHYSICS-CONDENSED MATTER 2001, Vol 13, Iss 36, pp 8245-8255
[386] Bonhomme F; Thoma SG; Nenoff TM A linear DABCO templated fluorogallophosphate: synthesis and structure determination from powder diffraction data of Ga(PO4H)2(F)center dot[N2C6H14] JOURNAL OF MATERIALS CHEMISTRY 2001, Vol 11, Iss 10, pp 2559-2563
[387] Kahlenberg V The crystal structures of the strontium gallates Sr10Ga6O19 and Sr3Ga2O6 JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 160, Iss 2, pp 421-429
[388] Toraya H Estimation of errors in the measurement of unit-cell parameters. I. Statistical uncertainties of peak positions of powder diffraction lines determined by individual profile fitting JOURNAL OF APPLIED CRYSTALLOGRAPHY 2001, Vol 34, pp 558-565
[389] Pavese A; Levy D; Pischedda V Elastic properties of andradite and grossular, by synchrotron X-ray diffraction at high pressure conditions EUROPEAN JOURNAL OF MINERALOGY 2001, Vol 13, Iss 5, pp 929-937
[390] Tedesco C; Dinnebier RE; Olbrich F; van Smaalen S Disordered crystal structure of pentamethylcyclopentadienylsodium
as seen by high-resolution X-ray powder diffraction ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 2001, Vol 57, pp 673-679
[391] Zhang ZH; Leinenweber K; Bauer M; Garvie LAJ; McMillan PF; Wolf GH High-pressure bulk synthesis of crystalline C6N9H3 HCl: A novel C3N4 graphitic derivative JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2001, Vol 123, Iss 32, pp 7788-7796
[392] Gomez MI; Lucotti G; de Moran JA; Aymonino PJ; Pagola S; Stephens P; Carbonio RE Ab initio structure solution of BaFeO2.8-delta a new polytype in the system BaFeOy (2.5 <= y <= 3.0) prepared from the oxidative thermal decomposition of BaFe[(CN)(5)NO] 3H(2)O JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 160, Iss 1, pp 17-24
[393] Cabeza A; Bruque S; Guagliardi A; Aranda MAG Two new organo-inorganic hybrid compounds: Nitrilophosphonates of
aluminum and copper JOURNAL OF SOLID STATE CHEMISTRY 2001, Vol 160, Iss 1, pp 278-286
[394] Salvado MA; Pertierra P; Garcia-Granda S; Khainakov SA; Garcia JR; Bortun AI; Clearfield A Novel silicate anion: Si8O2212-. Hydrothermal synthesis and X-ray powder structure of three new niobium silicates INORGANIC CHEMISTRY 2001, Vol 40, Iss 17, pp 4368-4373
[395] Solovyov LA; Bulina NV; Churilov GN Crystal structures of chloroform solvates of fullerenes RUSSIAN CHEMICAL BULLETIN 2001, Vol 50, Iss 1, pp 78-80
[396] Wenk HR; Cont L; Xie Y; Lutterotti L; Ratschbacher L; Richardson J Rietveld texture analysis of Dabie Shan eclogite from TOF neutron diffraction spectra JOURNAL OF APPLIED CRYSTALLOGRAPHY 2001, Vol 34, pp 442-453
[397] McCusker LB; Baerlocher C; Grosse-Kunstleve R; Brenner S; Wessels T Solving complex zeolite structures from powder diffraction data CHIMIA 2001, Vol 55, Iss 6, pp 497-504
[398] Solovyov LA; Kirik SD; Shmakov AN; Romannikov VN X-ray structural modeling of silicate mesoporous mesophase material
MICROPOROUS AND MESOPOROUS MATERIALS 2001, Vol 44, pp 17-23
[399] Ferreira A; Lin Z; Rocha J; Morais CM; Lopes M; Fernandez C Ab initio structure determination of a small-pore framework
sodium stannosilicate INORGANIC CHEMISTRY 2001, Vol 40, Iss 14, pp 3330-3335
[400] Graetsch HA Hexagonal high-temperature form of aluminium phosphate tridymite from X-ray powder data ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS 2001, Vol 57, pp 665-667
[401] Altomare A; Burla MC; Giacovazzo C; Guagliardi A; Moliterni AGG; Polidori G; Rizzi R Quanto: a Rietveld program for quantitative phase analysis of polycrystalline mixtures JOURNAL OF APPLIED CRYSTALLOGRAPHY 2001, Vol 34, pp 392-397
[401] Dusek M; Petricek V; Wunschel M; Dinnebier RE; van Smaalen S Refinement of modulated structures against X-ray powder
diffraction data with JANA2000 JOURNAL OF APPLIED CRYSTALLOGRAPHY 2001, Vol 34, pp 398-404
[402] Bonhomme F; Thoma SG; Rodriguez MA; Nenoff TM Ga-4(PO4)(4)F center dot N2C7H11 center dot 1/2H(2)O: A
three-dimensional open framework with 12-membered pores and "bowl-shaped" building units CHEMISTRY OF MATERIALS 2001, Vol 13, Iss 6, pp 2112-2117
[403] Ananias D; Ferreira A; Rocha J; Ferreira P; Rainho JP; Morais C; Carlos LD Novel microporous europium and terbium silicates
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2001, Vol 123, Iss 24, pp 5735-5742
[404] Amoros P; Marcos MD; Roca M; Alamo J; Beltran-Porter A; Beltran-Porter D Crystal structure of a new polytype in the V-P-O system: is omega-VOPO4 a dynamically stabilised metastable network? JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 2001, Vol 62, Iss 8, pp 1393-1399
[405] van Duijn J; Attfield JP; Watanuke R; Suzuki K Layer stacking and twinning in HoB2C JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 2001, Vol 62, Iss 8, pp 1423-1429
[406] Smith EDL; Hammond RB; Jones MJ; Roberts KJ; Mitchell JBO; Price SL; Harris RK; Apperley DC; Cherryman JC; Docherty R The determination of the crystal structure of anhydrous theophylline by X-ray powder diffraction with a systematic search algorithm, lattice energy calculations, and C-13 and N-15 solid-state NMR: A question of polymorphism in a given unit cell
JOURNAL OF PHYSICAL CHEMISTRY B 2001, Vol 105, Iss 24, pp 5818-5826
[407] Pavese A; Diella V; Pischedda V; Merli M; Bocchio R; Mezouar M Pressure-volume-temperature equation of state of andradite and grossular, by high-pressure and -temperature powder diffraction PHYSICS AND CHEMISTRY OF MINERALS 2001, Vol 28, Iss 4, pp 242-248

2002

SDPD book based on the SDPD95 congress available ? I still have not it in hands, but I pre-ordered it several months ago...

Invitation to give a keynote lecture about SDPD at EPDIC-8. Unfortunately, a serious car accident, September 29, 2001, has consequences that led me to decline. Same for ACA 2002.

Lachlan Cranswick asked me for the Le Bail method (hi)story, opening the Pandora box - submitted to IUCr XIX, Geneva.

Papers citing [1] in 2002 :

[408] Solovyov LA; Zaikovskii VI; Shmakov AN; Belousov OV; Ryoo R Framework characterization of mesostructured carbon CMK-1 by X-ray powder diffraction and electron microscopy JOURNAL OF PHYSICAL CHEMISTRY B 2002, Vol 106, Iss 47, pp
12198-12202
[409] Walker D; Clark SM; Cranswick LMD; Johnson MC; Jones RL O-2 volumes at high pressure from KClO4 decomposition: D '' as a siderophile element pump instead of a lid on the core GEOCHEMISTRY GEOPHYSICS GEOSYSTEMS 2002, Vol 3, art. no. 1070
[410] Colle M; Dinnebier RE; Brutting W The structure of the blue luminescent delta-phase of tris(8-hydroxyquinoline)aluminium(III) (Alq(3)) CHEMICAL COMMUNICATIONS 2002, Iss 23, pp 2908-2909
[411] Kirik SD; Zaitseva JN; Yakimov IS; Golovnev NN LiNa2AlF6: a powder structure solution ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS 2002, Vol 58, pp I159-i160
[412] Millange F; Walton RI; Guillou N; Loiseau T; O'Hare D; Ferey G Synthesis and structure of low-dimensional gallium
fluorodiphosphates seen during the crystallization of the three-dimensional microporous gallium fluorophosphate ULM-3 CHEMISTRY OF MATERIALS 2002, Vol 14, Iss 10, pp 4448-4459
[413] Beitone L; Guillou N; Millange F; Loiseau T; Ferey G Structural characterizations of lithium gallium phosphates, analogous to the amblygonite-montebrasite series SOLID STATE SCIENCES 2002, Vol 4, Iss 8, pp 1061-1065
[414] Solovyov LA; Shmakov AN; Zaikovskii VI; Joo SH; Ryoo R Detailed structure of the hexagonally packed mesostructured
carbon material CMK-3 CARBON 2002, Vol 40, Iss 13, pp 2477-2481
[415] Hammond RB; Jones MJ; Roberts KJ; Kutzke H; Klapper H A structural study of polymorphism in phenyl salicylate: determination of the crystal structure of a meta-stable phase from X-ray powder diffraction data using a direct space systematic search method ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2002, Vol 217, Iss 9, pp 484-491
[416] Morales M; Chateigner D; Lutterotti L; Ricote J X-ray combined QTA using a CPS applied to a ferroelectric ultrastructure TEXTURES OF MATERIALS, PTS 1 AND 2 2002, Vol 408-4, pp 113-118
[417] Comodi P; Gatta GD; Zanazzi PF; Levy D; Crichton W Thermal equations of state of dioctahedral micas on the join muscovite-paragonite PHYSICS AND CHEMISTRY OF MINERALS 2002, Vol 29, Iss 8, pp 538-544
[418] Bursten BE; Chisholm MH; Clark RJH; Firth S; Hadad CM; Wilson PJ; Woodward PM; Zaleski JM Perfluoroterephthalate bridged complexes with M-M quadruple bonds: ((BuCO2)-Bu-t)(3)M-2(mu-O2CC6F4CO2)M-2((O2CBu)-Bu-t)(3), where M
= Mo or W. studies of solid-state, molecular, and electronic structure and correlations with electronic and Raman spectral data JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2002, Vol 124, Iss 41, pp 12244-12254
[419] Papageorgiou TP; Herrmannsdorfer T; Dinnebier R; Mai T; Ernst T; Wunschel M; Braun HF Magnetization anomalies in the superconducting state of RuSr2GdCu2O8 and the magnetic study of Sr2GdRuO6 PHYSICA C 2002, Vol 377, Iss 3, pp 383-392
[420] Johnston JC; David WIF; Markvardsen AJ; Shankland K A hybrid Monte Carlo method for crystal structure determination
from powder diffraction data ACTA CRYSTALLOGRAPHICA SECTION A 2002, Vol 58, pp 441-447
[421] Le Bail A 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 ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2002, Vol 217, Iss 7-8, pp 338-340
[422] Manley ME; Fultz B; Brown DW; Clausen B; Lawson AC; Cooley JC; Hults WL; Hanrahan RJ; Smith JL; Thoma DJ
Microstructural strain energy of alpha-uranium determined by calorimetry and neutron diffractometry PHYSICAL REVIEW B 2002, Vol 66, Iss 2, art. no. 024117
[423] Cunin F; Deudon C; Favier F; Mula B; Pascal JL First anhydrous gold perchlorato complex: ClO2Au(CIO4)(4). Synthesis and molecular and crystal structure analysis INORGANIC CHEMISTRY 2002, Vol 41, Iss 16, pp 4173-4178
[424] Ballone P; Quartieri S; Sani A; Vezzalini G High-pressure deformation mechanism in scolecite: A combined computational-experimental study AMERICAN MINERALOGIST 2002, Vol 87, Iss 8-9, pp 1194-1206
[425] Margiolaki I; Margadonna S; Prassides K; Assimopoulos S; Meletov KP; Kourouklis GA; Dennis TJS; Shinohara H
High pressure study of the C-84 fullerene PHYSICA B 2002, Vol 318, Iss 4, pp 372-377
[426] Scarlett NVY; Madsen IC; Cranswick LMD; Lwin T; Groleau E; Stephenson G; Ayulmore M; Agron-Olshina N Outcomes of the International Union of Crystallography Commission on powder diffraction round robin on quantitative phase analysis: Samples 2, 3, 4, synthetic bauxite, natural granodiorite and pharmaceuticals JOURNAL OF APPLIED CRYSTALLOGRAPHY 2002, Vol 35, pp 383-400
[427] Giannini C; Guagliardi A; Millini R Quantitative phase analysis by combining the Rietveld and the whole-pattern decomposition methods JOURNAL OF APPLIED CRYSTALLOGRAPHY 2002, Vol 35, pp 481-490
[428] Cont L; Chateigner D; Lutterotti L; Ricote J; Calzada ML; Mendiola J Combined X-ray texture-structure-microstructure analysis applied to ferroelectric ultrastructures: A case on study on Pb0.76Ca0.24TiO3 FERROELECTRICS 2002, Vol 267, pp 323-328
[429] Kubota Y; Honda T; Plevert J; Yamashita T; Okubo T; Sugi Y Synthesis of a new molecular sieve using DABCO-based
structure-directing agent CATALYSIS TODAY 2002, Vol 74, Iss 3-4, pp 271-279
[430] Weirich TE; Winterer M; Seifried S; Mayer J Structure of nanocrystalline anatase solved and refined from electron powder data
ACTA CRYSTALLOGRAPHICA SECTION A 2002, Vol 58, pp 308-315
[431] Markvardsen AJ; David WIF; Shankland K A maximum-likelihood method for global-optimization-based structure determination from powder diffraction data ACTA CRYSTALLOGRAPHICA SECTION A 2002, Vol 58, pp 316-326
[432] Chernyshev VV Structure determination from powder diffraction RUSSIAN CHEMICAL BULLETIN 2001, Vol 50, Iss 12, pp 2273-2292
[433] Honnerscheid A; Dinnebier R; Jansen M Reversible dimerization of C-60 molecules in the crystal structure of the bis(arene)chromium fulleride [Cr(C7H8)](2)C-60 ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 2002, Vol 58, pp 482-488
[434] Errandonea D; Somayazulu M; Hausermann D CaWO4: A new high-pressure and high-temperature phase PHYSICA STATUS SOLIDI B-BASIC RESEARCH 2002, Vol 231, Iss 1, pp R1-R3
[435] Bonhomme F; Thoma SG; Nenoff TM Two ammonium templated gallophosphates: synthesis and structure determination from powder diffraction data of 2D and 3D-GAPON MICROPOROUS AND MESOPOROUS MATERIALS 2002, Vol 53, Iss 1-3, pp
87-96
[436] Dinnebier RE; Vensky S; Stephens PW; Jansen M Crystal structure of K-2[C2O6] - First proof of existence and constitution of a peroxodicarbonate ion ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2002, Vol 41, Iss 11, pp 1922-+
[437] James M; Watson JN The synthesis and crystal structure of doped uranium brannerite phases U1-xMxTi2O6 (M=Ca2+, La3+, and Gd3+) JOURNAL OF SOLID STATE CHEMISTRY 2002, Vol 165, Iss 2, pp 261-265
[438] Lahtinen M; Valkonen J X-ray powder structure determination and thermal behavior of a new modification of Pb(II) selenite
CHEMISTRY OF MATERIALS 2002, Vol 14, Iss 4, pp 1812-1817
[439] Mansourian-Hadavi N; Mason TO; Ko D; Poeppelmeier KR Defect analysis of ionically compensated quadruple and quintuple
perovskite layered cuprates with Ti blocking layers JOURNAL OF SOLID STATE CHEMISTRY 2002, Vol 164, Iss 2, pp 188-200
[440] Hernandez O; Hedoux A; Lefebvre J; Guinet Y; Descamps M; Papoular R; Masson O Ab initio structure determination of triphenyl phosphite by powder synchrotron X-ray diffraction JOURNAL OF APPLIED CRYSTALLOGRAPHY 2002, Vol 35, pp 212-219
[441] Ciurchea D Structural aspects of the false 2212 in a (Bi,Pb): 2223 superconductor INTERNATIONAL JOURNAL OF MODERN PHYSICS B 2002, Vol 16, Iss 4, pp 583-592
[442] Bond AD; Jones W Structure prediction as a tool for solution of the crystal structures of metallo-organic complexes using powder X-ray diffraction data ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 2002, Vol 58, pp 233-243
[443] Brunelli M; Fitch AN; Mora AJ Crystal structures of R-thiocamphor ZEITSCHRIFT FUR KRISTALLOGRAPHIE 2002, Vol 217, Iss 2, pp 83-87
[444] Wallwork K; Kolitsch U; Pring A; Nasdala L Decrespignyite-(Y), a new copper yttrium rare earth carbonate chloride hydrate from Paratoo, South Australia MINERALOGICAL MAGAZINE 2002, Vol 66, Iss 1, pp 181-188
[445] Dinnebier RE; Jelonek S; Sieler J; Stephens PW The solid state structures of potassium and rubidium salicylate by high resolution X-ray powder diffraction ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 2002, Vol 628, Iss 2, pp 363-368
[446] Fowkes AJ; Ibberson RM; Rosseinsky MJ Structural characterization of the redox behavior in copper-exchanged sodium zeolite Y by high-resolution powder neutron diffraction CHEMISTRY OF MATERIALS 2002, Vol 14, Iss 2, pp 590-602
[447] Bock H; Hinz-Hubner D; Ruschewitz U; Naumann D Structure of bis(pentafluorophenyl)xenon, Xe(C6F5)(2) ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2002, Vol 41, Iss 3, pp 448-450
[448] Cheung EY; McCabe EE; Harris KDM; Johnston RL; Tedesco E; Raja KMP; Balaram P C-H center dot center dot center dot O hydrogen bond mediated chain reversal in a peptide containing a gamma-amino acid residue, determined directly from powder X-ray diffraction data ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2002, Vol 41, Iss 3, pp 494-496
[449] Dinnebier RE; Ibberson RM; Ehrenberg H; Jansen M The crystal structures of the binary mixed valence compound
(Bi3BiO7)-Bi-(III)-O-(V) and isotypic Bi3SbO7 as determined by high resolution X-ray and neutron powder diffraction JOURNAL OF SOLID STATE CHEMISTRY 2002, Vol 163, Iss 1, pp 332-339
[450] Lee YJ; Park SH; Eng C; Parise JB; Grey CP Cation ordering and electrochemical properties of the cathode materials LiZnxMn2-O-x(4), 0 < x <= 0.5: A Li-6 magic-angle spinning NMR spectroscopy and diffraction study CHEMISTRY OF MATERIALS 2002, Vol 14, Iss 1, pp 194-205
[451] Dinnebier RE; Bernatowicz P; Helluy X; Sebald A; Wunschel M; Fitch A; van Smaalen S Structure of compounds E(SnMe3)(4) (E = Si, Ge) as seen by high-resolution X-ray powder diffraction and solid-state NMR ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 2002, Vol 58, pp 52-61
[452] Graetsch HA Monoclinic AlPO4 tridymite at 473 and 463 K from X-ray powder data ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS 2002, Vol 58, pp I18-I20

2003

A visit at the Web of Science in March 2003 gives 388 citations for paper [1] and 719 citations for the Juan Rodriguez-Carvajal paper [42].

Papers citing [1] in 2003 (incomplete list):

[453] Wunschel M; Dinnebier RE; Carlson S; Bernatowicz P; van Smaalen S, Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 2003, Vol 59, pp 60-71
[454] Asthalter T; Franz H; van Burck U; Messel K; Schreier E; Dinnebier R Structure and dynamics of octamethyl-ethinyl-ferrocene: an
organometallic rotator phase JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 2003, Vol 64, Iss 4, pp 677-684
[455] Harvey HG; Hu J; Attfield MP Synthesis, structural characterization, and readsorption behavior of a solid solution aluminum phosphite/ethylenediphosphonate series CHEMISTRY OF MATERIALS 2003, Vol 15, Iss 1, pp 179-188



Conclusions (which you may contest)

As this can be easily achieved in almost any Rietveld program, the Le Bail method caused a marked and radical increase in the ability to solve structures from powder diffraction data. Examples of the power of the Le Bail method include the ability for whole profile unit cell refinement involving overlapping reflections, extraction of |F|hkls for structure solution and space group determination.  Le Bail fitting is considered as standard functionality in any modern Rietveld software, including the present recommendation to Le Bail fit the powder pattern prior to structure solution or even prior to structure refinement.

Not sure if a politics of controlled software and secret algorithm would have led to such a large spread in the use of the method. The Internet was used as a vehicle since 1993-1994 by FTP and 1995 on the Web. Books that are published 4-7 years after the meeting of the authors are probably not the more efficient way today for a fast distribution of innovations.