4.1. Commission on Journals

4.1.1. Overview

The year saw the publication of a total of 10,715 pages and 2,899 articles compared with 9,078 pages and 2,369 articles in 2002; the distribution across the IUCr journal titles has been buoyant. Special Issues have been published, namely the CCP4 Study Weekend on Experimental Phasing in Acta Cryst. Section D, the XIIth International Conference on Small-Angle Scattering in JAC and, in JSR, the XIV Russian Synchrotron Radiation Conference and a Special Issue on BioXAS and Structural Genomics. The citation impact of IUCr journals continued to be high, occupying three of the top five ranking positions. The overall publication times were Acta Cryst. Section A 4.5 months, Section B 5.4 months, Section C 2.2 months, Section D 4.9 months, Section E 0.9 months, JAC 7.3 months and JSR 8.2 months.

The overall withdrawal plus rejection rate for the journals was 20%, very similar to recent years. In addition, highlighting of articles from our journals `press-release style' has continued in the IUCr Newsletter. We gratefully acknowledge the cooperation of the Editor of the IUCr Newsletter (J. L. Flippen-Anderson) with that activity.

Finally, as ever, I have greatly appreciated the high professional interactions and knowledge of the IUCr Chester staff, notably P. R. Strickland (Managing Editor), B. McMahon (Research and Development Officer), A. J. Sharpe (Promotions Officer) and M. H. Dacombe (Executive Secretary), and indeed all the IUCr staff at Abbey Square, Chester, UK. I would also like to highlight the work by the Chester team leading to the introduction of on-line submission, which has proved popular with authors, editors and referees, considerably expediting the speed and ease of interaction even when travelling! In consultation with relevant editors, the Journals Working Group has continued with the design and distribution of publicity leaflets for the journals. A survey of the contents of the IUCr journals is given in Table 1. Details of each journal can be found in the reports below.

Table 1 Survey of the contents of IUCr journals Acta Crystallographica         Full Articles# Short Communications+ Vol. Year Number of pages Number of papers Number Average length Number Average length A55 1999 1073 6472 122 1571 99 567 9.7 7.0 23 80 4.3 3.2 B55 1128 126 113 9.6 13 1.6 C55 2192 929 924   2.4   5 4.4 D55 2079 394 394 } 5.4 } 39 3.1                                 A56 2000 649 5678 82 1501 68 492 8.2 6.5 14 418 6.0 1.6 B56 1127 137 124 8.6 13 1.2 C56 2179 943 591   2.8   352 1.3 D56 1723 339 300 } 5.3 } 39 2.4                                 A57 2001 803 7162 103 1948 78 527 8.9 25 85 5.6 1.7 B57 877 110 100 8.6 10 1.6 C57 1504 545 541   2.7   4 2.8 D57 1980 390 349 } 5.2 } 41 3.3 E57   1998 800 795     2.5     5 1.7                           94   2.2 A58 2002 630 7905 102 2148 65 605 8.0 6.1 37 2.8 B58 1088 132 115 8.9 17 1.1 C58 1570 535 531   2.6   4 1.8 D58 2243 457 425 } 5.0 } 32 2.3 E58   2374   922 918     2.3     4 2.4                                 A59 2003 628 8735 83 2424 58 568 7.9 6.1 25 81 8.8 4.7 B59 821 88 81 9.8 7 2.1 C59 1482 482 478   2.8   4 2.2 D59 2385 466 429 } 5.2 } 37 3.4 E59   3419   1305 1297     2.5     8 1.8                                 Journal of Applied Crystallography         Full Articles Short Communications§ Short items## Vol. Year Number of pages Number of papers Number Average length Number Average length Number Average length 32 1999 1208 192 126 7.9 28 4.5 38 1.9 33 2000 1468 259 190 6.1 43 4.1 26 1.3 34 2001 798 140 93 7.1 21 3.5 26 1.5 35 2002 760 128 83 7.2 25 4.0 20 1.6 36 2003 1505 282 225 5.9 26 3.8 31 1.7 Journal of Synchrotron Radiation         Full Articles Short Communications Short items## Vol. Year Number of pages Number of papers Number Average length Number Average length Number Average length 6 1999 1209 69 57 8.1 2 2.0 10 2.2 7 2000 419 65 58 6.6 4 2.8 3 1.3 8 2001 1255 376 70 5.4 280 2.9 26 1.1 9 2002 413 93 68 5.5 2 4.0 23 0.7 10 2003 475 108 77 5.5 5 2.2 26 0.8 #Numbered pages excluding contents pages. +Including Lead Articles and Topical Reviews for Sections A, B and D, and Crystallization Papers for Section D. §Including Addenda & Errata, Letters to the Editor, IUCr Notices, Notes & News, Book Reviews, Books Received, Obituaries, Scientific Comments, Abstracts, Current Events and Editorials. ##Including Addenda & Errata, Computer Programs and CIF Applications. ++Including Letters to the Editor, Laboratory Notes, Meeting Reports, Cryocrystallography Papers, Computer Program Abstracts, IUCr Notices, Notes & News, Book Reviews, Books Received, Obituaries, Crystallographers, Commission Reports, New Products, Abstracts, Current Events and Editorials.

J. R. Helliwell, Chair

4.2. Commission on International Tables

First of all, the members of the Commission wish to express their deep gratitude to Th. Hahn, who retired as Chair of the Commission. He will, however, continue to act as Editor of Volume A. At the end of 2003, H. Fuess was appointed as the new Chair of the Commission.

Th. Hahn guided the Commission during two periods (1972-1981 and 1993-2003). His achievements during that time (the six Volumes A through F) are extremely impressive and place a certain burden on his successor. Volume D was published in December 2003. The remaining Volumes A1 and G will be published during 2004 and 2005, completing the whole series. At the request of the Executive Committee, the Commission has begun to explore the technical and business issues relating to the online distribution of the International Tables series. Following an initial planning meeting between the Chair and the editorial staff in Chester, a working model is currently under development. This will include all volumes as soon as they are technically ready. Technical details have been decided by a working group composed of S. R. Hall (Perth, Australia, Chair), H. D. Flack (Geneva, Switzerland), and B. McMahon and P. R. Strickland from the IUCr office in Chester.

The home page of the Commission is maintained at Tel Aviv University by U. Shmueli at the URL http://crystal.tau.ac.il/xtal/comit/index.html. Given below are the sales and stock figures of all published volumes as at 31 December 2003.

H. Fuess, Chair

4.3. Commission on Aperiodic Crystals

The activities of the Commission were focused on the organization of international conferences and the coordination of activities between the different communities working on quasicrystals and incommensurate structures.

On 8-13 September, the International Congress on Aperiodic Crystals, Aperiodic 2003, took place at the Federal University of Minas Gerais in Belo Horizonte (Brazil). This meeting was organized by N. Speziali. Aperiodic 2003 was the eighth in a series of triennial meetings that have the goal to bring together scientists studying the atomic structures and physical properties of quasicrystals, incommensurately modulated crystals, incommensurate composite crystals and polytypes. It was attended by 90 participants from 22 countries in 5 continents. Participation was negatively affected by travel difficulties that have existed during the past few years. At least two intended participants, both of them invited speakers, could not come to Belo Horizonte because they did not obtain transit visas for the USA in time. The proceedings of Aperiodic 2003 will be published as a Special Issue of the journal Ferroelectrics. A detailed report of this meeting can be viewed on the web site of the Commission .

The Commission continued to promote activities on the crystallography of aperiodic crystals at national and international meetings. A microsymposium on Incommensurate Crystals was organized at the ACA meeting in Covington, Kentucky, USA (26-31 July 2003) by R. Staples (Chair) and the Special Interest Group on Service Crystallography. The interest of service crystallographers in the crystallography of incommensurately modulated and composite crystals shows that this type of crystalline order is encountered increasingly often in synthetic studies and pervades all of chemistry. Speakers were C. Campana, S. Schmid, O. Gourdon, B. Campbell, L. Daniels and G. Borgstahl.

A lecture on incommensurate crystals was presented by N. Speziali at the XVI Meeting of the Brazilian Society of Crystallography (SBCr) (March 2003, São Paulo, Brazil).

At the Asian Crystallographic Meeting AsCA'03/Crystal-23 (10-13 August 2003 in Broome, Australia), a session on Modulation, Disorder and Twinning was chaired by V. Young and S. Schmid. Speakers were H.-B. Bürgi, T. R. Welberry, S. Schmid and M. Onoda.

At the European Crystallographic Meeting ECM-21 (24-30 August 2003 in Durban, South Africa), a microsymposium on New Developments in the Field of Aperiodic Crystals was chaired by G. Chapuis and W. Steurer. Speakers were R. McGrath (Liverpool, UK) and H. Klein (Grenoble, France) on quasicrystals and J. Darriet (Bordeaux, France) and M. Valkeapää (Göteborg, Sweden) on composite oxides.

The series of workshops on aperiodic crystallography in Bayreuth, Germany, was continued by the 4th Workshop on Structural Analysis of Aperiodic Crystals, University of Bayreuth, 6-8 March 2003, organized by S. van Smaalen. Approximately 40 participants attended lectures on structure determination, symmetry aspects, and the interpretation of structures by M. Dusek and V. Petricek (Prague, Czech Republic), J.-M. Perez-Mato (Bilbao, Spain), A. Schonleber (Lausanne, Switzerland), and L. Palatinus and S. van Smaalen (Bayreuth). In the afternoons, the participants had the opportunity to practise the structural analysis of incommensurate crystals with the computer program JANA2000 and a script with several worked-out examples that treated different aspects of structure solution and structure analysis.

As part of the Asian Crystallographic Meeting AsCA'03/Crystal-23 in Broome, Australia (10-13 August 2003), a half-day workshop on Introduction to Modulated Structures was organized by S. Schmid. It was attended by 17 participants from Australia, India, Japan, Singapore, Taiwan, Thailand and the USA.

A meeting of the Commission took place during the conference Aperiodic 2003 in Belo Horizonte, Brazil. Among other points discussed, the proposal to organize Aperiodic 2006 in Japan was unanimously accepted. Aperiodic 2006 will be organized by A. Yamamoto (Chair), A. P. Tsai (Vice-Chair), Y. Gotoh, Y. Michiue, Y. Miyasaki and K. Saitoh.

The Commission maintains internet pages at the web site of the IUCr at http://www.iucr.org/iucr-top/comm/capd/index.html. A web site on all aspects of the crystallography of aperiodic crystals is maintained by the special interest group (SIG) on aperiodic crystals of the European Crystallographic Association. It is maintained by M. Dusek (Prague, Czech Republic), and may be found at http://www-xray.fzu.cz/sgip/aphome.html.

S. van Smaalen, Chair

4.4. Commission on Biological Macromolecules

Active support from the Commission has been sought for a number of scientific meetings and specialized workshops in Asia, Europe and South America to be held in 2004 and 2005. In general, these have been enthusiastically received subject to some questions of timing and access.

The principal activity of the IUCr currently affecting the structural biology community is the proposal for a new journal: Acta Crystallographica Section F. This will be all-electronic for rapid publication of structural genomics, protein structures and crystallization results. A final decision as to whether to proceed will be made by the IUCr Executive Committee based primarily on the business plan for the enterprise which has been presented to them. In order to facilitate publication of protein crystal structures, independently of the move to a new electronic section of Acta Cryst., H. M. Einspahr is working closely with the Protein Data Bank to coordinate the deposition of data with publication of structures.

In the past year, very successful meetings of the Asian and European Crystallographic Associations were held in Australia and South Africa, respectively. Each of these attracted large numbers of young scientists in the area of structural biology. The first Protein Data Bank prizes for student presentations for each of the associations were made at these meetings. The exotic venues were an added bonus for those lucky enough to attend the meetings.

J. M. Guss, Chair

4.5. Commission on Charge, Spin and Momentum Densities

The main activity was the Sagamore XIV meeting held in Broome, Australia. The other important event was the third European Charge Density Meeting (ECDM-3) coupled with a PESC Workshop on New Information from Modern Charge Density Studies held at the Aarhus University conference centre Sandbjerg Estate, Denmark.

(1) Sagamore XIV Charge, Spin and Momentum Density Meeting, Broome, Australia, 13-18 August 2003

The Sagamore meetings are one of the most important `outcomes' of the Commission, and Sagamore XIV, organized and chaired by M. Spackman, was another highly successful meeting in this series. This, the fourteenth of these triennial meetings, followed a joint meeting of the Asian Crystallographic Association and the Society of Crystallographers in Australia and New Zealand (AsCA'03/Crystal-23) at the same location. The Sagamore meetings focus on aspects of charge, spin and momentum distributions, their determination from a wide variety of experimental techniques, and their detailed analysis and comparison with theory, and have a considerable history, recently documented by M. J. Cooper (http://alpha.uwb.edu.pl/sagamore/page_history.html).

The meeting attracted 85 participants, which was somewhat down on previous meetings, but very pleasing considering the remoteness of the location. Nearly 50% of participants came from either Australia or Japan, and 14 countries were represented overall. Because the meeting followed the larger AsCA'03/Crystal-23 meeting, the participants benefited from the substantial sponsorship provided, especially from the IUCr (for young scientist attendance), and from Marresearch, Bruker Nonius and Rigaku/MSC. As usual at Sagamore meetings, oral presentations were a mixture of key invited lectures and talks selected from submitted abstracts. As noted at earlier meetings, presentations generally contained more physics than chemistry, but compared to the previous Sagamore XIII there was much greater participation from the charge density, neutron and electron diffraction communities, and it was pleasing to see a greater number of theoreticians.

Sessions were arranged into a small number of key topics: charge-density studies on heavy-atom materials, instrumentation, new approaches to measuring magnetization densities, inelastic scattering, new perspectives in theory and computation, density matrices and electron densities, pushing the limits of experimental charge densities, spin densities, electron momentum spectroscopy, electron scattering techniques, Compton scattering, and the state-of-the-art in topological analysis of charge densities. The proceedings will be published as a special issue of Journal of Physics and Chemistry of Solids.

(2) PESC Workshop on New Information from Modern Charge Density Studies, Sandbjerg Estate, Denmark, 26-29 June 2003

Direct outcomes of the workshop were (1) the formation of a new European network spanning 11 countries of research groups active in charge density studies and (2) publication of the Proceedings of the Workshop in a Special Issue of Acta A .

The workshop was organized by F. K. Larsen and B. Iversen and took place at the Aarhus University Sandbjerg Estate; these facilities provided an excellent setting for stimulating scientific discussion. The PESC workshop was organized together with the Third European Charge Density Meeting (ECDM-3), which preceded the workshop (24-26 June). The rationale of this construction was to offer a full-scale meeting in which both the established charge-density community and newcomers from related fields could meet. The PESC workshop had 22 invited lecturers, some of which, at their own expense, also took part in the preceeding ECDM-3 meeting; many ECDM-3 participants stayed on for the PESC workshop. A total of 65 participants was involved in the arrangement.

The scientific programme consisted of four half-day sessions, an opening lecture and poster presentations. The opening lecture was given by P. Coppens discussing the complementary nature of, but also mutual interdependence of, experimental and theoretical charge-density methods.

In the first session, the main theme was chemical bonding and reactivity determined by experimental charge-density studies. The second session was on theoretical charge-density studies. The session was wrapped up by D. Gatteschi, who opened eyes to potential new applications of charge-density methods in the field of molecular magnetism - a highly visible area of modern nanoscience. The third morning session was dedicated to magnetism in relation to charge and spin densities The concluding session consisted of six talks intended to show the road to the future with presentation of novel experimental techniques. The meeting was closed by C. Lecomte who reminded everyone that all the technical advances in X-radiation, computer power, detectors, interpretation tools etc. must not cause us to forget traditional merits: random application of charge-density methods in emerging fields must parallel continued methodological research on the basic development of the X-ray method.

(3) ECDM-3 (http://www.chem.au.dk/~ECDM-III/Program.htm)

The first day focused on the updates of the usual software packages used in charge- and spin-density refinements: multipole analysis and molecular properties (Valray, MollyN, XD, Mopro, WinXPR02003); topological analysis (Integrity, Tonto); MEM. The following sessions dealt with intermolecular interactions, transition-metal complexes and photo-crystallography. Many stimulating discussions occurred at the end of each session and until late into the night.

(4) A new Sagamore project

D. Jayatilaka proposed the following project: Constrained wave function refinement with the overall aim to see if the constrained wave function method can be `routinely' used for charge-density analysis by experimental groups. (The project was launched at the Gordon Research Conference in July 2004.)

C. Lecomte, Chair

4.6. Commission on Crystal Growth and Characterization of Materials

The Commission was actively engaged during 2003 in the promotion and organization of schools aimed at the diffusion of this scientific discipline among young scientists, particularly from developing countries. The following list gives an idea of the events in which the Commission was involved.

(1) The International School on the Crystal Growth of Technologically Important Electronic Materials (ISCGTIEM) was organized by K. Byrappa and R. Fornari at the University of Mysore, India, 20-27 January 2003. The school was supported financially by the IUCr, through a grant that allowed the participation of 15 needy students. The school had about 90 students and 30 tutors from 20 different countries, representing all five continents. All participants received a copy of the book entitled Crystal Growth of Technologically Important Electronic Materials, edited by K. Byrappa, T. Ohachi, H. Klapper and R. Fornari, and published by Allied Science Publishers, New Delhi, India. Ten members and consultants of our Commission participated in the school as lecturers, which provided an excellent opportunity for planning future Commission activities, as well as for discussing topics of potential interest for the Florence Congress in 2005.

(2) The International School on Crystal Growth, Characterization and Applications (ISCGChA) was held in La Pedrera, Uruguay, 9-13 December 2003 and chaired by L. Fornaro. The objective of ISCGChA was to foster activities connected with the growth and characterization of crystals, especially in Latin American countries. ISCGChA was aimed at promoting the training of young students and researchers in the principles and the methods of crystal growth, and in the different characterizations and applications of crystals. ISCGChA included a series of lectures from European, Japanese, North American and Latin American lecturers as well as poster sessions, where the participants presented their activities. The presentations of Latin American participants will appear in a Special Issue of Crystal Research and Technology. The school was attended by about 60 participants. Two members of the Commission gave lectures at the school, while two additional Commission members were involved in the International Advisory Committee.

The Commission also discussed the events that may deserve support in 2004-2005. Among the various proposals, it was decided that the following schools/conferences would be actively supported by the Commission, which at the same time proposed that these events should be financially sponsored by the IUCr:

(i) 12th International Summer School on Crystal Growth, Berlin, Germany, 1-7 August 2004, held under the auspices of the International Organization of Crystal Growth;

(ii) 14th International Conference on Crystal Growth (ICCG-14) in conjunction with the 12th International Conference on Vapor Growth and Epitaxy (ICVGE-12), Grenoble, France, 9-13 August 2004;

(iii) International Workshop on Nanomagnetism, to be held in Havana, Cuba, 14-18 November 2004;

(iv) International School on Crystal Growth: Fundamentals, Methods and Applications to Biological and Nano Crystals, Puebla, Mexico, March 2005. This school is directly promoted by the Commission.

A detailed report about these events will be provided before the Florence Congress in 2005.

R. Fornari, Chair

4.7. Commission on Crystallographic Computing

The activities of the Commission included:

(1) the preparation of proposals for computing-related sessions during the Florence Congress;

(2) preliminary work related to the crystallographic computing school to be organized in Siena, prior to the Florence Congress;

(3) two issues of a Newsletter (http://www.iucr.org/iucr-top/comm/ccom/newsletters), edited by Commission member L. M. D. Cranswick.

A. L. Spek, Chair

4.8. Commission on Crystallographic Nomenclature

The activity of the Commission is through its working groups.

(1) Working Group on Synchrotron Radiation Nomenclature (D. M. Mills, Chair). The group has produced a draft report with some recommendations regarding the uses of the terms `brilliance' and `brightness'. The draft report is presently under discussion by the members of the Commission.

(2) Working Group on Phase Identifiers (I. D. Brown, Chair). The working group charged with developing an identifier for crystalline phases has examined a number of ways to formulate an identifier that will uniquely label crystal structure phases stored in a computer database. It has listed the properties that should under normal circumstances uniquely characterize each crystalline phase and has recently coordinated its efforts with the committee developing an IUPAC Chemical Identifier (IChI) since it was the members of this committee who initially requested the phase identifier. Both groups independently adopted very similar approaches and work is now proceeding in cooperation with the IChI group in order to incorporate the crystallographic phase information into IChI. The final report is expected to be submitted during 2004.

(3) Working Group on Co-Crystal Nomenclature (F. H. Allen, Chair). The group has been established to examine the nomenclature of co-crystals, for which a wide variety of terminologies currently exists, e.g. inclusion compound, clathrate, molecular complex, adduct, etc. The Chair reports that there was actually little input from the members of the working group throughout the year, which shows a certain lack of interest in the topic. The question is therefore whether the activities of the working group should be pursued in their present form. Furthermore, due to the additional responsibilities he has had to take up recently, F. H. Allen has asked to be relieved of his position as Chair. If, however, a member of the Commission feels that the topic should not be dropped, could he/she suggest a new Chair and, eventually, a new formulation of the topic that might be more stimulating.

(4) The IUCr representative on the IUPAC Interdivisional Committee on Terminology, Nomenclature and Symbols, S. C. Abrahams, reports that membership activity was relatively low during the year but is expected to rise with the appointment of a new Chair and a new Secretary. The number of IUPAC technical reports received and reviewed was unusually small. A better name for the unified atomic mass unit, symbol u, received considerable discussion. Subsequently, the Comité Consultatif des Unités (CCU) decided to introduce the Dalton, symbol Da, into Table 7 of its brochure entitled The International System of Units in the next (8th) edition, due 2004/2005; this accords it equal status with the unified mass unit, defined as m(¹²C/l2). It seems that the CCU plans to replace the unified atomic mass unit by the Dalton but will do so over a period of time.

(5) The Chair of COMCIFS, I. D. Brown, reports that no nomenclature issue has arisen during the year. In preparing CIF dictionaries, COMCIFS has to define concepts very tightly and to invent CIF names for these, but the CIF names are not suitable for every day use and so do not raise any nomenclature issues. The items that were defined this year were likewise all straightforward and have not raised any fundamental issues of nomenclature.

A. Authier, Chair

4.9. Commission on Crystallographic Teaching

No report has been received from the Chair.

R. B. Neder, Chair

4.10. Commission on Electron Diffraction

As the boom in nanoscience continues, the past year has been a remarkable year for elec