Report of the Executive Committee for 1999
Keywords: Executive Committee Report.
The Eighteenth General Assembly and International Congress of Crystallography were held at the Scottish Exhibition and Conference Centre, Glasgow, UK, 4-13 August 1999, by invitation of the British Crystallographic Association on behalf of the Royal Society. A report, including a detailed report of the General Assembly, will be published in Acta Crystallographica Section A.
The General Assembly and Congress were attended by 2396 scientists, 235 accompanying members and 43 exhibitors from 54 countries. The Fifth Ewald Medal and Prize were accepted by Professor M. Vijayan on behalf of Professor G. N. Ramachandran at the Opening Ceremony. There were 32 Keynote Lectures, 96 Microsymposia and 8 Open Commission Meetings. The early afternoon sessions were reserved for poster sessions. There was one evening session (the J. Monteath-Robertson Symposium) and five workshops. The abstracts in the published book of Collected Abstracts were prepared from electronic submissions and for the first time were also provided on a CD ROM. The CD ROM was also distributed as a Supplement to Acta Crystallographica, Volume A55, dated 1 September 1999. A commercial exhibition comprising 43 companies, booksellers and software demonstrations was organized. Computer terminals to enable e-mail access for all attendees were provided.
The General Assembly met on the evenings of Thursday 5 August, Friday 6 August and Monday 9 August. Changes in the names of the Adhering Bodies of The Netherlands and the UK were accepted. The Minutes of the Seventeenth General Assembly in 1996 were approved. The proposed changes to the Statutes and By-Laws to make them non-gender-specific and to change the name of ICSU to International Council for Science were approved. It received the triennial financial report and the reports of the Executive Committee, the Commissions, the Scientific Associates and Regional Associates and the Union Representatives on Other Bodies since the Seventeenth General Assembly in 1996. New officers of the Union, Chairs and members of Commissions and Union Representatives were elected; the full list of these people is given as an Annex to the report of the Eighteenth General Assembly and Congress. The number of elected members of the Commission on High Pressure was increased from eight to ten. Reports of the Chair of the Sub-committee on the Union Calendar, of the Chair of the Committee on Electronic Publishing, Dissemination and Storage of Information, of the Chair of the Committee for the Maintenance of the CIF Standard, of the Chair of the Promotion Committee, of the Chair of the Committee on Crystallographic Databases and of the Editor of the IUCr Newsletter were received. The good progress of the IUCr/Oxford University Press Book Series was noted. The General Assembly approved the recommendation that the unit contribution should remain unchanged at CHF 1000 for the years 2000-2002 inclusive. It reaffirmed its decision to hold the Nineteenth General Assembly and Congress in Jerusalem, Israel, in 2002. It also provisionally accepted an invitation from the National Research Council and the Italian National Committee for Crystallography to hold the Twentieth General Assembly and Congress in Florence, Italy, in 2005. The General Assembly agreed that the Twentieth Congress (and subsequent Congresses) should comprise an opening day and seven subsequent days (total eight days).
The Executive Committee met for several days before, and most days during, the Congress, mainly to deal with matters directly related to the business of the General Assembly and the work of the Commissions.
In conjunction with the Congress mentioned above, several satellite meetings were held, namely:
The membership of the Executive Committee, including new members elected at the General Assembly in 1999, is as follows:
President: Professor H. Schenk (The Netherlands); Vice-President: Professor M. Tanaka (Japan); General Secretary and Treasurer: Professor S. Larsen (Denmark); Immediate Past President: Professor E. N. Baker (New Zealand); Ordinary Members: Professor L. A. Aslanov (Russia), Professor J. C. A. Boeyens (South Africa), Professor M. A. Carrondo (Portugal), Professor W. L. Duax (USA), Professor H. Fuess (Germany), Professor Z. Zhang (People's Republic of China).
Volume 55 of Acta Crystallographica, Volume 32 of Journal of Applied Crystallography and Volume 6 of Journal of Synchrotron Radiation and the Second Edition of Volume C of International Tables for Crystallography were published.
A list of Adhering Bodies of the Union, with names and addresses of the Secretaries of the National Committees for Crystallography, will be published as Annex IV to the Report of the Eighteenth General Assembly and International Congress of Crystallography.
1999 saw the launch of Crystallography Journals Online and was the culmination of many years of planning and hard work, especially by the IUCr staff at Chester. A glimpse of what we might have as a new opportunity was the coming on line of the 50 year electronically searchable Contents. Crystallography Journals Online, unveiled at the Glasgow Congress, is a marvellous new publication mechanism. In the launch period from August 1999, it has been offered free of charge. It has received a very warm reception from users of the service. Preparation is now in full swing for the new subscription mechanisms (which have been almost equally complex in their preparation) and is near completion at the time of writing. The print journals themselves have been recast in a new style emphasizing on their front covers the intended subject coverage via either keywords or sub-headings/categories of topic (this latter being an approach launched from the outset with JSR). Individual Editors' style determines exactly which option has been taken. The highlighting of articles in the IUCr Newsletter has been actively undertaken and is an exciting promotional strategy; the collaboration with W. L. Duax, the Editor of the IUCr Newsletter, is gratefully acknowledged again here. Of particular note is Acta Cryst. Section D becoming published monthly; this has been warmly received by the biological crystallographic community, and is an evident success.
At the Glasgow Congress, we bade farewell to retiring Section C Editor Professor S. R. Hall, who steered Section C firmly into the electronic era, and to Professor A. M. Glazer, who sustained the excellence of Journal of Applied Crystallography. In succession, we welcome Professor G. Ferguson as the new Editor of Section C and Professor G. Kostorz as the new Editor of Journal of Applied Crystallography.
The total number of pages published in 1999 was 8889, which compares with 7937 in 1998 and 6329 in 1997. This increase is accounted for by decreases in the Chester editing and proof-reading backlogs.
The number of manuscripts submitted to the journals was 2130 (compared with 2232 in 1998 and 2429 in 1997). The total number of accepted papers was 1831 (compared with 1847 in 1998 and 2083 in 1997). A survey of the contents of the IUCr journals is given in Table 1.
+Including Lead Articles and Topical Reviews for Sections A, B and D, and Crystallization Papers for Section D.
§Including Fast Communications, Addenda & Errata, Letters to the Editor, IUCr Notices, Notes & News, Book Reviews, Books Received, Obituaries, Scientific Comments and Editorials.
##Volume A52 includes, in addition, 688 pages of abstracts communicated to the Seattle Congress.
++Including Addenda & Errata, Fast Communications, 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 and Books Received.
###34 Full Articles and 280 Short Communications were published in Part 3 of Volume 5 as the Proceedings of SRI '97.
+++Proceedings of XAFS X were published as Volume 6 Part 3 (687 pages).
Section A published 1073 pages in 1999, comprising 99 full research papers, including 18 in the Special Issue dedicated to Professor A. F. Moodie, and 6 Short Communications. These numbers are similar to those for 1998 (1049 pages, 103 full papers and 10 Short Communications). The increase with respect to 1997 (863 pages, 1 Lead Article, 75 full papers and 10 Short Communications) is due to the Special Issues in 1998 and 1999. The number of manuscripts accepted for publication (118 in 1997, 133 in 1998 and 71 in 1999) is decreasing and this is worrying. It is to be hoped that the promotion efforts will be rewarded in terms of both subscriptions and manuscripts.
One of the reasons given by authors not to publish in Section A is the long time between submission and publication. Great efforts have been devoted both by the Co-editors and by the editorial staff in Chester to reduce this time. These efforts have been rewarded since, for instance, the average handling time by Co-editors has been brought down from about 4.1 months in 1998-1999 to 3.4 months in March 2000.
An important asset of Acta is the strength of its Editorial Boards. Several of the Co-editors of Section A retired during 1999 and this gave us the opportunity to extend the coverage of topics by appointing new Co-editors while making the Board more compact and efficient (from 1 January 2000, 16 Co-editors instead of 22).
It is gratifying to note that the scientific quality of Section A remains high, as is shown by its high impact factor (2.146 in 1998), ranking 3rd out of 18 in the crystallography category.
Section B published 1128 pages in 1999, comprising 111 full research papers, 6 Short Communications, 1 Lead Article and 1 Topical Review. These data are higher than those for any of the previous three years, particularly for 1998, where Section B published nearly 200 less pages and 14 less articles. The 1998 dip can be ascribed to the changeover to in-house typesetting at the Chester office in the early part of the year and the 1999 data show that the new procedures are now well established. Indeed, the quality of proof copies is significantly enhanced. The chemical balance of papers was 56% concerned with inorganic and metal-organic structures and 44% concerned with organics, figures which are very similar to those of 1998. Although only two review papers were published, they were both comprehensive and of high quality.
Apart from papers reporting structural studies from this broad chemical spectrum, Section B continues to serve the needs of those working on charge-density studies, structural systematics from the inorganic and small-molecule databases, modelling and prediction of crystal structures, powder diffraction methodologies, studies of phase transitions etc. Impact statistics show that Section B remains 4th of 17 current crystallography journals. A citation half-life of more than 10 years reflects the lasting value of Section B papers.
During 1999, the now-mandatory CIF requirements for Section B, together with much tighter rules on permitted times for manuscript revision, have played their part in improving acceptance times. However, it must be recognized that referees and Co-editors do much to improve the quality and expression of many papers. In some cases, and with the active cooperation of authors, a few manuscripts will inevitably show longer than optimal acceptance times. The Editor is very appreciative of the work of Co-editors, referees and of the IUCr staff in Chester.
Professor S. R. Hall retired as Editor of Section C at the Glasgow General Assembly in 1999. The Editorial change took effect with no problems at all, mainly thanks to the procedures established by Professor S. R. Hall during his tenure.
Section C published 2192 pages in 1999 comprising 924 Full Papers and 181 CIF-Access papers. During the Commission on Journals meetings in the summer of 1999, the decision was made to require that full-paper submissions to Section C should have a significant structural Comment section. Submissions that had a minimal Comment section (as decided by Co-editors and referees) were thereafter recommended for transfer to the CIF-Access publication stream, unless the authors chose to improve their structural comment significantly. It is anticipated that the number of CIF-Access papers (now called Electronic Papers) will increase with time as authors realize the benefits of this publication mode and the ease of reprint preparation via the new Crystallography Journals Online web site.
Section C publishes approximately 100 papers per month and the publication process depends (inter alia) critically on the work of the data-validation editor (A. Linden) and on editorial review of proofs. To avoid undue delays if either of these processes were unable to be carried out because of unavoidable absences, the recommendation to appoint a deputy data-validation editor and a deputy Editor was accepted; A. J. Blake (Nottingham, UK) was appointed as A. Linden's deputy and C. Glidewell (St Andrews, UK) as Deputy Editor.
The high standard of Section C papers is due in no small part to the careful work of Co-editors, referees and the Chester staff; I very much appreciate the fine work done by these colleagues.
In 1999, Section D became a monthly journal. The flow of articles since that time has shown that this increase in the number of issues was necessary, and that it has cut down the time between acceptance of an article and its publication. During the year, 164 research papers and 30 Short and Fast Communications were published. The Crystallography Journals Online service, with the full text of 1999 articles, has been especially useful to readers, as the text can easily be searched and the reader has access to deposited material. We were delighted to be able to publish reports on data collection and processing from a CCP4 Study Weekend; 18 papers were published in this issue.
At the start of the year, the IUCr President, E. N. Baker, and the Chair of the IUCr Commission on Biological Macromolecules, W. H. E. Saenger, pointed out in a published letter that `All publications that describe macromolecular three-dimensional structures at the level of individual atomic positions must be accompanied by deposition of both the atomic coordinates and the structure-factor amplitudes in the appropriate database'. This has been the policy of Section D for several years and is carefully implemented.
As expected, the main categories of accepted articles covered a variety of subjects, such as the growth and handling of crystals so that good diffraction patterns are obtained, methods for the determination of phases and, consequently, structure and a description of the structures so obtained. There were also articles on the refinement of macromolecular structures and the assessment of the quality of the finally reported structures. Of 77 macromolecular structures reported, 47 had resolutions of 2.2 Å or better (9 better than 1.4 Å, including two better than 1.0 Å). Thus the resolution of macromolecular structures is steadily improving. Conclusions of biochemical importance are being derived from these structures. Macromolecular crystal growth is now being examined by atomic force microscopy and other methods. In addition, the detection and treatment of twinning and methods for solving the structures of twinned crystals are discussed in published articles. In all, 192 crystallization papers were published, providing information on expression of genes, purification of material and unit-cell dimensions and space group.
The measurement of triplet phases (850 measured in the three-beam case for lysozyme) was reported. Anisotropic displacement factors are now being used in refinement. Neutron Laue diffraction is being used to study hydrogen-atom positions in water in macromolecular structures. These are examples of articles that are expected to be more prominent in this journal in the near future.
The assistance of the reviewers and of the staff at Chester makes this a great journal and the Editor extends her thanks to all who have helped maintain high standards and have been receptive to the needs and concerns of authors. During the next year, we will be examining the means for converting `crystallization papers' solely to electronic publication. Fast Communications are no longer accepted as it has turned out to be too difficult to deal with them fairly versus the regular submissions. We aim to seek more Lead Articles and Topical Reviews and also encourage the publication of active discussions of crystallographic problems.
In 1999, editorial responsibility for JAC passed smoothly from A. M. Glazer to G. Kostorz. The few transitory cases are now closed. It is appropriate here to thank A. M. Glazer again for his many years of service to the journal and to the community of crystallographers.
The international small-angle scattering conference held at Brookhaven National Laboratory in May 1999 saw Chester staff instructing authors how to prepare camera-ready manuscripts for a Special Issue of JAC. It took considerable extra effort during the remainder of the year to keep track of the many manuscripts that were handled by eight guest editors, at various levels of dedication. The production of 107 accepted manuscripts is now well under way.
In 1999, JAC consolidated its importance and recognition in the field, being ranked 5th out of 18 in the crystallography category. A total of 192 papers (up 19% from 1998) were published in six issues and there was a slight tendency towards higher rejection rates.
In 1999, the major development for JSR has been the introduction of Synchrotron Radiation Online, an electronic journal service that provides many exciting features. This offers the very service that SR facilities especially have asked us to provide for access to JSR. This has been free of charge, and has been widely advertised and used.
JSR has published the proceedings of XAFS X (May 1999 issue), which was a major undertaking comprising 687 pages. Also, a dedicated issue on structural biology was published in July 1999 to mark the first Nobel prize for synchrotron-radiation-based work, awarded to Sir John Walker of the MRC's Laboratory of Molecular Biology. The issue demonstrated the transformation in structural biology brought about by synchrotron radiation.
JSR now features in the top 17% of the Science Citation Index (4800 journals). Its impact factor increased by 32% from 1996 to 1998 and it already ranks 3rd out of 52 journals in the Instruments and Instrumentation category. Thus, we again acknowledge the excellent quality of papers submitted by authors, and the referees who have served the journal so well.
In 1999, we added to the Editorial Board H. A. Padmore (Advanced Light Source, Lawrence Berkeley National Laboratory, USA) to increase the emphasis on soft X-rays. His major contributions to synchrotron radiation have been in the area of instrumentation, notably soft X-ray monochromators, mirror systems for microfocusing, photoemission electron microscopy for investigating the magnetic structure of surfaces, and the utilization of low-energy storage rings for hard X-ray experiments.
Overall we can say that JSR has clearly become well established scientifically; our goal is to increase the number of subscribers to the journal. Firstly, we seek to increase our presence in North America. Secondly, Synchrotron Radiation Online provides a whole new mechanism for subscriptions to JSR
J. R. HELLIWELL, Chair
The main activity throughout 1999 was the final updating of volumes for the SGML conversion which started in late 1999 and which in the future will be the electronic basis for printing all volumes of International Tables. Parallel with this, the International Tables home page was continually updated by U. Shmueli in Tel Aviv, Israel; the updated versions are retrieved by B. McMahon of the IUCr office in Chester.
The major event in 1999 was the Glasgow Congress in August. In addition to a closed Commission meeting and many small discussions, the Commission held an Open Meeting, during which the various Editors reported on the status of their volumes. U. Müller presented his proposal for a new Volume A2 Relations of Wyckoff Positions between Space Groups and their Maximal Subgroups'. No decision on this volume has been made by the Executive Committee so far.
The Commission Chair Th. Hahn reported to the Executive Committee on the status of the various International Tables volumes. Substantial differences of opinion arose between the Commission Chair and the Executive Committee about the decision of the latter body to increase the prices of the new editions of existing volumes by 25% and to set the prices of new volumes accordingly. [See §16 Finances.]
The revisions of all text sections for the Fifth Edition of Volume A were completed in December 1999. The LATEX files of the space-group tables, prepared by M. Aroyo, P. Konstantinov and their colleagues in Sofia, Bulgaria, had been completed at the end of 1998; a few improvements were made in 1999. Re-keying and SGML conversion will start in February 2000. Publication of the Fifth Edition of Volume A is envisaged for the summer of 2000.
The Fifth Edition of Volume A will also be the basis for the Fifth Edition of the Brief Teaching Edition of Volume A.
After a rather long delay, the preparation of the Second Edition of Volume B was resumed during 1999 and the activities of the authors, Technical Editors and the Editor became rather intensive. The status of Volume B was reported at the Open Meeting of the Commission on International Tables during the Glasgow Congress. That report announced the changes to occur in the Second Edition. Several outstanding editorial problems were discussed in Glasgow with the Technical Editors of the IUCr.
At the time of writing this report, all of Volume B has been translated to electronic form, galley proofs of all the chapters have been produced and distributed among the authors, corrected galley proofs have been returned by the majority of the contributors, and some have been received in Chester. The preparation of page proofs is being planned. All this was accompanied by extensive correspondence between the Editor and the Technical Editors in Chester, as well as correspondence between Editors and authors. If the present pace of work persists, it can be expected that the Second Edition of Volume B will be published in the autumn of 2000.
The Second Edition of Volume C was published in June 1999 with a redesigned format. This is the first volume to be completed using electronic technology.
The preparation of Volume D is now coming into its final phase. Most chapters are already in Chester and the final versions of the remaining chapters are due at the end of February 2000. The first chapters have been edited and sent for typesetting, and volume completion is expected in June 2000. The first of the two software packages that are to be included in the accompanying CD is ready; the second should be ready at the end of February 2000. The beta version of the CD should be available before summer 2000.
The complete material for Volume E is with the Technical Editor in Chester. It is anticipated that Volume E will be published in the spring of 2001.
Ther goal in preparing Volume F of International Tables on Macromolecular Crystallography has been to produce a comprehensive, yet concise, reference work for macromolecular crystallography. This first International Tables volume devoted to macromolecular crystallography will complement the existing volumes as well as other reference materials pertinent to modern structural biology. The emergence of Volume F recognizes the increasing size and vitality of the field of macromolecular crystallography. It is hoped that this volume will be particularly useful for at least 10 to 12 years.
Volume F will cover the theory and practice of macromolecular crystallography with an estimated total of 750 pages. In addition, there will be surveys of macromolecular structural principles and of commonly used macromolecular crystallographic program systems. A total of 85 articles will be included in the volume's 26 chapters. Two advisors and an international Advisory Board consisting of 27 members have assisted in the planning of the volume. The volume will include a number of colour figures.
As of March 2000, completed manuscripts have been received for all 85 articles. Galley proofs of 11 articles have been sent to authors, and corrected proofs are being returned. The overall quality of the articles received is very high, and the Editors are very grateful for the high level of commitment that so many have contributed to this project. It is anticipated that Volume F will be published around the end of 2000.
Contributions to Volume G are coming in more slowly than anticipated, owing to heavy commitments by several of the contributors. The technical issues relating to organizing and layering CIF dictionaries alluded to in the last annual report have been addressed, and the dictionaries themselves are in hand.
With the diminished Acta editorial duties of one of the editors (S. R. Hall), there will be more time in 2000 to interact with the contributing authors and to encourage the submission of drafts for all of the planned chapters.
The status of the material is listed below. Part 1 is approaching completion; Part 2 is missing two chapters and awaits a time commitment of one of the editors (B. McMahon); Part 3 is ready; and Part 4 requires the most input and effort.
Preface (Hall & McMahon)
Part 1. Concepts and Specifications
1.1 Specification of the STAR File (Hall & Spadaccini) (R)
1.2 Specification of the STAR File Dictionary Definition Language (DDL1) (Hall & Cook) (R)
1.3 Specification of a Hierarchical Dictionary Definition Language (DDL2) (Westbrook)
1.4 Specification of the Crystallographic Information File (Hall & Westbrook) (D)
1.5 Specification of the Molecular Information File (Allen & Hall) (R)
Part 2. CIF Data Definition and Classification
2.1 General Considerations when Defining a CIF Data Item (McMahon)
2.2 The Classification of Core Data (Hall & Fitzgerald) (D)
2.3 The Classification of Powder Diffraction Data (Toby) (R)
2.4 The Classification of Macromolecular Data (Bourne, Berman, McMahon, Watenpaugh, Westbrook & Fitzgerald)
Part 3. Data Dictionaries
3.1 DDL Dictionaries (DDL1 and DDL2) (Westbrook & Hall) (X)
3.2 Core Dictionary (coreCIF) (Hall, Allen & Brown) (X)
3.3 Powder Dictionary (pdCIF) (Toby) (X)
3.4 Macromolecular Dictionary (mmCIF) (Fitzgerald, Berman, Bourne, McMahon, Watenpaugh & Westbrook) (X)
3.5 Molecular Information File Dictionary (MIF) (Allen, Barnard, Cook & Hall) (X)
Part 4. Applications
4.1 STAR File Utilities (Spadaccini)
4.2 Syntactic Utilities for CIF (McMahon) (R)
4.3 CIFTBX: Fortran Tools for Manipulating CIFs (Bernstein & Hall) (R)
4.4 CIFLIB: C Application Program Interface (Westbrook)
4.5 Conversion Utilities (Bourne)
4.6 Publication Submission Using a CIF (McMahon & Strickland)
R means received and in fairly good shape, D means the first draft has been sighted and X means dictionary in hand, but still to be worked on for formatting.
Volume A1 (formerly H) contains complete tables and figures of the maximal subgroups for each space and plane group; for the contents see the Report on the Seattle Congress [Acta Cryst. (1997), A53, p. 710].
The data for the subgroup tables are complete; the checking by hand and by computer programs is continuing. The alignment of the data for isomorphic and non-isomorphic subgroups still causes problems, in particular for those space groups that are presented twice with different origin choices. Progress has been made regarding the user's guide. The diagrams that will be provided in the volume have been completed.
TH. HAHN, Chair
In 1999, the Commission met during the Glasgow Congress and its activities were discussed. The General Assembly reappointed the Commission with several old and new members.
Following previous work, the CIF dictionary for modulated structures was completed, and it was submitted for approval to the Committee for the Maintenance of the CIF Standard. Based on this new CIF dictionary, a database of incommensurately modulated structures and composite crystals was developed. Both projects evolved under the direction of G. Madariaga (Bilbao, Spain). The CIF standard and the database are available at the Bilbao Crystallography Server at http://www.cryst.ehu.es/icsdb/index.html .
The Commission was involved with the preparation of Aperiodic 2000, which continues a series of triennial meetings on aperiodic crystals. This conference will take place 4-8 July 2000 in Nijmegen, The Netherlands; it is organized by T. Janssen. Aperiodic 2000 brings together scientists working on quasicrystals, incommensurately modulated structures, composite crystals, and polytypes. Information on this meeting can be found at http://www-sci.sci.kun.nl/tvs/aperiodic/ .
The Commission continued to promote activities on the crystallography of aperiodic crystals at national and international meetings. Two microsymposia were organized at the Glasgow Congress. One concentrated on structural aspects of aperiodic crystals and the other was concerned with theoretical crystallography and symmetry aspects of aperiodic crystals. A satellite meeting to the International Congress on Quasicrystals was organized by W. Steurer (Zürich, Switzerland) on the subject Quasicrystal Structure Analysis (24-25 September 1999, Stuttgart, Germany).
A workshop on the Structural Analysis of Aperiodic Crystals took place in Bayreuth, Germany on 5 and 6 March 1999; it was organized by S. van Smaalen. In addition to a series of lectures, the participants could study the crystallography of incommensurately modulated structures and composite crystals using a script on a series of worked-out examples. The participants were encouraged to recreate these examples using the computer program JANA.
The web site of the special interest group on aperiodic crystals of the European Crystallographic Association was extended. It contains extensive information on many aspects of the crystallography of aperiodic crystals (e.g. a list of computer programs). It is maintained by M. Dusek (Prague, Czech Republic), and it can be found at http://www-xray.fzu.cz/sgip/aphome.html . The web site of the Commission is at http://www.iucr.ac.uk/iucr-top/comm/capd/index.html .
S. VAN SMAALEN, Chair
This report covers the period since the Glasgow Congress. Activities of the Commission prior to that date are included in the report from the previous Commission Chair to the General Assembly.
The principal activity of the Commission was to finalize the statement on the submission of crystallographic data for biological macromolecular data. The starting point for the electronic mail discussion by the Commission was the previously published statement that comprehensively argued the various options [Baker & Saenger (1999). Acta Cryst. D55, 2-3]. The opinions expressed by the community at an Open Meeting of the Commission in Glasgow were considered. It was ultimately agreed to make a number of changes to the previously decreed criteria. These included equal treatment of coordinates and measured structure-factor amplitudes and a recommendation that the data be made available on publication of the work. Provision is included for a maximum hold period of six months. A full statement of the new deposition requirements for IUCr journals has been published [Acta Cryst. (2000), D56, 2]. Other journals are encouraged to adopt similar deposition policies.
M. GUSS, Chair<!?tpb=-38pt>
The Commission promotes the study of electron-density distributions in both real and momentum space by bringing together physicists, chemists and crystallographers in conferences, workshops and schools and by initiating and carrying out projects. Up to date information on the activities of the Commission are placed on the Commission's web page, accessible via the IUCr web pages (http://www.iucr.ac.uk/iucr-top/comm/csmd/index.html ).
The Commission held open and closed meetings during the Glasgow Congress. Discussion centred on the forthcoming Sagamore Conference (September 2000 in Poland) and the progress of the various projects.
Glasgow Congress, August 1999. In addition to a Key Lecture by Yu Wang (Taiwan), two microsymposia were directly relevant to the Commission's interests. (i) Chemical Insights from Charge Density Analysis. The idea for this microsymposium arose from the recognition that a great deal of chemically meaningful information is now being derived from careful charge-density studies of X-ray data. However, in many instances, this is not being conveyed to the wider chemical community. The invited speakers were asked to focus, as much as possible, on the chemical outcomes of their studies. (ii) Synchrotrons and Charge Density Analysis. The increasing use of synchrotrons for collection of precision diffraction data for charge-density analysis indicated that a session devoted to just these studies would be timely. Both microsymposia proved to be extremely popular, with lecture halls filled to capacity, and feedback indicates that they were very well received by charge-density practitioners as well as the wider chemical community. Nearly 50 poster presentations were also made in topics related to these microsymposia.
2nd European Charge Density Meeting, Sitges, Spain, September 1999. These meetings (ECDMs) fill the gap between the Sagamore and Gordon Conferences on charge, momentum and spin densities. ECDMs are growing, both in attendees (more than 70 on this occasion) and interest, and they are being established as a new meeting point between the other two conferences. Scientific sessions were devoted to three main subjects: Intermolecular interactions; Modelling spin and momentum densities; X-ray diffraction under external perturbations. The organizers tried to cover much of the charge, momentum and spin-density community, and theorists and experimentalists were involved together in both sessions and discussions. The next ECDM will be organized by F. Larsen in Denmark.
Sagamore XIII, Stare Jablonki, Poland, September 2000. Plans are well under way for this meeting, which is held under the auspices of the Commission. Sessions will cover: Charge-density distributions; Spin density distributions; Electron-momentum-density distributions; Theory: state-of-the art of the electronic wavefunctions and electronic structure of matter; Instrumentation and data treatment, new instruments and measuring methods; Multipole expansions, Fourier-series-related techniques, maximum entropy and related methods; Complementary techniques such as positron annihilation, Mössbauer effect, NMR, NQR, µSR and deep inelastic neutron scattering.
Five projects have been supported in recent years by the Commission, and the Glasgow meetings of the Commission elicited some vigorous debate on their continuation. Projects on Density Matrices (W. Weyrich) and Fermiology (A. Bansil) have been active for some time, and it may be timely to discontinue these as Commission projects. The Maximum Entropy project (M. Sakata) is still active, and current details can be found at http://www.mcr.nuap.nagoya-u.ac.jp/mem/index.html . The project on Multipole Refinement (C. Lecomte) is in progress, with analyses completed of both experimental and theoretical data for corundum. The other Commission project, on developing a Multipole Refinement Program (T. Koritsanszky), has essentially been completed. XD now has over 70 subscribers worldwide, and has quickly become the package of choice for multipole refinement and subsequent estimation of properties based on the charge distribution.
M. A. SPACKMAN, Chair
The year 1999 has been a transitional year for the Commission as the Chair and several members have been replaced. The Commission succeeded in organizing an International School in Campinas, Brazil, 18-24 July 1999. The School was Co-Chaired by R. Caram and H. Klapper and dealt with Crystal Growth and Advanced Materials. It was attended by about 90 students, most of them from Brazil but with a relatively good participation from other South American countries. The School programme included 17 full-hour lectures. The lecture notes had been worked out by the speakers as short reviews, collected in the Proceedings and delivered to all participants at the start of the School. Among the lecturers (six from Brazil and six from Europe and Japan) there were four Commission members: H. Klapper (Co-Chair of the School and past Chair of the Commission), P. Rudolph, T. Nishinaga and R. Fornari (new Chair of the Commission). The School was sponsored and supported by the IUCr by the grant of two Visiting Professorships.
In addition, the Commission contributed to the programme of the Glasgow Congress by establishing and chairing two microsymposia on crystal growth: Bulk Single Crystal Growth and Surface Phenomena (L. Smolsky, Russia) and Growth of Mesoscopic Crystals (Nai-ben Ming, People's Republic of China).
In the last months of 1999, the Commission focused its interest on the organization of future schools in different geographic areas. Contacts have been established with H. Maaref from the Faculty of Sciences of Monastir (Tunisia) in order to promote a School on Growth of Materials for Energy-Related Applications.
R. FORNARI, Chair
At the Glasgow Congress, the Commission agreed to try to play an increasingly active role in worldwide crystallography. In August, the Chair assisted at the First Intensive Course of the French Crystallographic Association, in Toulouse. Whilst there, the Chair was encouraged to undertake the creation of a Crystallographic Computing Special Interest Group (SIG) within the new European Crystallographic Association. After contact with many colleagues in Europe, it seemed that there was sufficient support for the SIG. A draft proposal was placed on the web and D. Viterbo agreed to be Acting Chair and to organize the Inaugural Session at Nancy, France, in 2000. This session will be used to finalize the rules and standing orders of the SIG, and to elect the first officers. For the moment, the Chair of this Commission is acting as IUCr Representative on the SIG.
A long overdue activity, which the Commission first discussed at the Beijing Congress in 1993, is the creation of a database of primary crystallographic data. The Commission now plans to address this and the first step will be to identify the roles of the database; for example, high-quality data to facilitate the validation of software, data with known defects to enable evaluation of the consequences and assessment of corrections, and data to be used in education and training. It will also be necessary to identify people able to collect/assess data sets in each category. Data sets may include: raw images from area-detector (CCD or image plate) diffractometers; data sets measured from the same crystal on the same machine; data sets measured from the same crystal on different machines; data measured from different crystals of the same material; data measured with deliberate errors; synthetic data with exact `errors'; difficult structures to solve; and difficult structures to refine.
D. J. WATKIN, Chair
The nomenclature of phase transitions and the nomenclature of crystallography in n dimensions remained the Commission's primary concerns in 1999 as they were in 1998. In addition, an ambiguity in an earlier Commission recommendation was eliminated and the number of glide-plane types considered in a related nomenclature report was found to be incomplete and that recommendation was corrected. The Commission met in closed session during the Glasgow Congress. Most other communications within the Commission and its sub-committees during the year were conducted electronically. No new nomenclature problems in the crystallographic literature were brought to the Commission's attention in 1999, continuing a trend noted previously.
The charge to the Working Group on Phase Transition Nomenclature, following acceptance of its first Report entitled Structural Phase Transition Nomenclature [Acta Cryst. (1998), A54, 1028-1033], was extended to consider the nomenclature of magnetic, incommensurate, quasicrystal, polytype and time-resolved phase transitions. The Working Group has now drafted two major sections of its second Report, one dealing with magnetic phase transition nomenclature, the other with incommensurate phase transition nomenclature. The sections on the nomenclature of polytype phase transitions, time-resolved phase transitions and composition-changed phase transition nomenclature were discussed at a closed meeting in Glasgow by Chair J.-C. Tolédano and members P. J. Brown, A. M. Glazer, D. Pandey and S. C. Abrahams.
The Report of the Sub-committee on the Nomenclature of n-Dimensional Crystallography, entitled I. Symbols for Point Group Transformations, Families, Systems and Geometric Classes, appeared in Acta Cryst. (1999), A55, 761-782. The Sub-committee was renewed by the Commission and charged with proposing a set of recommendations that would supplement those presented in the first Report, thereby completing the recommended nomenclature and symbolism for use in n-dimensional crystallography. T. Janssen was reappointed Chair, with J. L. Birman, F. Denoyer, V. Kopsky, V. A. Koptsik, W. Steurer, D. Weigel, J.-L. Verger-Gaugry, A. Yamamoto and S. C. Abrahams appointed members. The Chair was warmly received on resuming his position in October after having temporarily stepped down earlier. Sub-committee members V. Kopsky, W. Steurer, J.-L. Verger-Gaugry, A. Yamamoto, S. C. Abrahams and advisor G. Chapuis, who were in Glasgow for the Congress, met to discuss future progress. Three detailed documents proposing possible notations and symbols for lattice centrings, Bravais classes and arithmetic crystal classes, with examples in four- and six-dimensional space, were circulated for consideration near year's end by the Chair.
The ad hoc Group appointed by the Commission Chair to consider both an ambiguity in a definition presented in the Commission report of 1989 entitled Definition of Symmetry Elements in Space Groups and Point Groups, and also the completeness of Fig. 3 in the 1992 Commission report entitled Symbols for Symmetry Elements and Symmetry Operations, finished its work in 1999. The ambiguity was removed by redefining the geometric element. Three new types of glide plane, in addition to the original 15 illustrated in the 1992 report, were recognized in a report that appeared in Acta Cryst. (2000), A56, 96-98.
The Commission Observer [see Acta Cryst. (1997), A53, 822] reported that COMCIFS had been very active in 1999, approving new powder and macromolecular CIF dictionaries representing codifications of definitions rather than the establishment of new nomenclature and developing other new dictionaries. He emphasized that no nomenclature issues were in contention. COMCIFS is also very concerned with intellectual property rights problems.
The name of each member and IUCr office held, on which ex officio membership depends, and the titles of all Commission Reports are listed on the Commission's home page at http://www.iucr.org/iucr-top/comm/cnom/index.html . The page contains general information about the Commission, links to each member and to the full online content of all Commission reports, in addition to links to a valuable group of sites containing nomenclature resources of interest to crystallographers.
S. C. ABRAHAMS, Chair
The Commission met twice during the Glasgow Congress. The outgoing Commission members met at an Open Commission Meeting, with the theme Teaching: Basic Physical Chemical Knowledge for Evaluating Crystallographic Data. Nine invited speakers covered the subject. The Open Meeting was closed by Å. Oskarsson, who on behalf of the outgoing Commission members thanked retiring Chair, C. M. Gramaccioli, for his dedicated work for the Commission.
The new Commission members met after the Open Commission meeting in a closed session. The new Chair, K. El-Sayed, formulated a declaration about how to achieve an effectively working Commission during the next three years. An active web page, not only for displaying teaching activities but also as part of such activities, will be an essential part of the work. D. S. Moss was appointed webmaster. It was also decided that every member of the Commission should have an area of responsibility.
A microsymposium on Teaching Crystallography was organized at the Glasgow Congress by K. M. Crennell as Chair (Consultant to this Commission) and K. El-Sayed as Co-chair.
At ECM-19, Nancy, France, 25-31 August 2000, R. B. Neder, who is a member of the Commission, will organize a session on Teaching crystallography. The Commission has positively supported a successful application from the International School on Data Mining in Crystallography (Erice, Sicily, Italy, 12-23 May 1999), the organizers of which requested IUCr sponsorship and financial support.
Å. OSKARSSON, Secretary
The Commission supported two microsymposia within the Glasgow Congress: The Phase Problem in Electron Crystallography, organized by R. Vincent and D. L. Dorset, and Quantitative Electron Diffraction and Microscopy, organized by D. Van Dyck and J. Gjønnes. In addition, a joint session with the Commission on Powder Diffraction, Structure Solution from Powders using Electron and Powder Diffraction Techniques, was organized by S. Hovmöller and R. J. Cernik. All sessions were well attended and generated considerable discussion.
A meeting of the Commission was held during the Congress, chaired by the then secretary, D. L. Dorset, who agreed to open it to other interested electron diffractionists attending the Congress. A full report of this meeting can be found on the Commission web site at http://hobbes.hwi.buffalo.edu/ . D. Van Dyck reported on the results of a round-robin test of software packages for carrying out multiple-beam dynamical scattering calculations, the results of which are published in Ultramicroscopy. The outgoing Commission Chair, J. W. Steeds, could not attend the Congress owing to a conflict (he was presenting an invited talk at the MSA meeting in Portland, Oregon, USA) but F. H. Li, D. Van Dyck, J. Gjønnes, S. Hovmöller and R. Withers were present.
Before the Glasgow Congress, a satellite workshop on Structure Factor Phase Determination in Electron Crystallography, organized by S. Hovmöller and J. Gjønnes, was held at the Glasgow Convention Center. This was well attended.
Earlier, in June 1999, S. Hovmöller organized the 5th Electron Crystallography School in Nantes, France, similar to the Erice ASI that he organized with X. D. Zou and D. L. Dorset in 1997, or the annual schools in Stockholm, Sweden. This was attended by 42 students from 20 countries.
D. L. Dorset replaced J. C. H. Spence as a Co-editor of Acta Crystallographica Section A in 1999. Professor Spence retired from this position after 10 years of capable service. With this change of Co-editors, electron diffraction interests will continue to be represented within the IUCr journals.
Finally, J. Gjønnes and S. Hovmöller have been appointed by the President of the European Crystallographic Association, C. Giacovazzo, to form a Special Interest Group on electron crystallography in 1999. They have been working on sessions to be included within the ECM-19 meeting to be held in Nancy, France, in August 2000.
D. L. DORSET, Chair
This year marked the end of the Commission's first triennium and the start of its second. The Commission's principal activity is regular symposia and workshops, partly to keep the high-pressure crystallography community abreast of a rapidly developing field, and partly to broaden the field and build new links to other related areas of high-pressure science. To these ends, a large effort was put into organizing the Commission's six microsymposia and an Open Commission Meeting (OCM) at the Glasgow Congress. Commission member A. Katrusiak served on the Congress Programme Committee. All other members and consultants acted as microsymposia Chairs or Co-Chairs. In addition, two members, W. F. Kuhs and D Häusermann, presented keynote lectures.
The six microsymposia and the OCM were scheduled on four consecutive days of the scientific programme, with related keynote lectures on all but the second of these days. The microsymposia covered high-pressure structures and phase transitions, structures and techniques at extreme pressures and temperatures, physical properties and novel materials under high pressure, high-pressure data acquisition and analysis, high-pressure studies of biological and other soft matter, and new frontiers in high-pressure crystallography. These sessions attracted audiences ranging from 65 for the most specialized to 150 for the wide appeal of geoplanetary science at extremes of pressure and temperature. The OCM focused on laboratory-based high-pressure crystallography, including non-diffraction techniques, and the Keynote Lectures provided overviews of research into water structure in ices and clathrates, the latest developments in crystallography in extreme conditions of pressure and temperature, and what can now be achieved by ab initio molecular dynamics. In all, there were 45 invited lectures and 65 poster presentations. It added up to a rich and stimulating programme - effectively a substantial international workshop embedded in the Congress programme - that attracted considerable numbers of new participants from the wider field of high-pressure science, both young scientists and leading figures. A similar format had proved successful at the Seattle Congress, and some 30% more participants (over 100) were attracted to Glasgow. Some of this increase came from the inclusion of a session on biological and other soft matter - an important and successful development of the range of the Commission's activities over the past three years following a talk on this topic by S. M. Gruner in the New Frontiers session at the Seattle Congress. The programme was also enlarged by the OCM, the first session organized by the Commission in pursuit of its remit to promote best practice in high-pressure methods and widen the range of high-pressure crystallography. A further innovation was the introduction of short poster orals - three-minute summaries of the highlights of related presentations in the poster sessions - as a means of linking the posters to the oral sessions and including some poster content in general discussion. There were between two and four such presentations - 19 in total - in each microsymposium, and they were widely welcomed by participants as a success. In another initiative to recognize the contribution of the posters to the overall programme, the Commission funded prizes for the best (excluding presenters who had given invited talks). After a difficult choice had been made among many excellent presentations, the first prize went to D. Gourdain (University of Paris, France), and second prizes went to O. Degtyareva (Paderborn University, Germany) and M. Okube (Osaka University, Japan). The Commission is concerned to encourage and, where possible, assist the participation of young scientists in its meetings, and a healthy number of some 30-40 were in that category, including two who were given funding by the Commission to allow them to attend after special difficulties arose with their other possible sources of support. The overall success of the high-pressure programme at Glasgow owes much to a large amount of creative work by all the members and consultants of the Commission, and by several others who acted as session Chairs and Co-Chairs (M. I. McMahon, M. Kunz, who also organized the OCM, and R. Winter). Detailed reports on all the microsymposia and the OCM have been posted on the Commission's web site (http://www.iucr.org/iucr-top/comm/chp/index.html ).
All members and consultants of the Commission were present at the Congress and met together on three separate occasions. Among the items of Commission business discussed were: final arrangements for the Glasgow sessions; the report on the 1998 workshop at Argonne, USA, and its final accounts; future workshops and schools; links to the International Centre for Diffraction Data (C. T. Prewitt in attendance); membership of the Commission for 1999-2002; a planned directory of high-pressure crystallographers; and further development of the Commission's web site to include a comprehensive listing of future high-pressure meetings, and information on central facilities for high-pressure crystallography and how to access them. The assistance of J. S. Loveday with the directory and the web-site listings was gratefully noted. Following the recommendation of the Executive Committee (EC), all the members and consultants for 1996-1999 were elected by the General Assembly to serve for the next triennium - to give continuity to the development of the Commission in its critical first few years. The EC also agreed to the Commission's recommendation that M. Kunz (ETH, Zürich, Switzerland) and J. Tse (National Research Council, Ottawa, Canada) be appointed as consultants for the next triennium, subject to the new President's formal approval (which has since been granted), and they both attended the meetings of the Commission. In further discussion, it was confirmed that there was then no significant area of the Commission's range of interests not adequately covered by the new members and consultants.
It was agreed that the Commission would organize workshops at SPring-8, Japan, in 2000, with member O. Shimomura as the local organizer, and at Saclay, France, in 2001, with member I. N. Goncharenko as the local organizer. The workshop at SPring-8 will focus on science and techniques at combined high pressures and high temperatures; the programme for Saclay will cover the full range of the Commission's interests. The Commission will seek for the Jerusalem Congress in 2002 a programme and format broadly similar to Glasgow. Commission member A. Katrusiak reported on plans now well in place for a School on High Pressure Crystallography to be held at Erice, Italy, 27 May-8 June 2003; he will act as the Director of the School. As remarked in a previous report, the Commission reached the end of its first triennium fully fledged but still developing. The programme and planning at the Glasgow Congress made significant further steps in the Commission's development and launched a second triennium with work to be done but much to look forward to.
R. J. NELMES, Chair
The major meeting since the Glasgow Congress was the second European Conference on Neutron Scattering (ECNS) held in Budapest, Hungary, where a few Commission members met to exchange information. It was a regional conference but a large number of participants from North America and Asia/Oceania contributed to the activities; in total there were 750 participants. It was extremely exciting to see the breadth of neutron scattering applications over a wide variety of research fields, including industrial research. During the evening session, a representative from each major region presented a talk on the current status of and future plans for neutron sources.
During the ECNS meeting, a one-day discussion meeting on neutron sources organized by IUPAP and chaired by R. Klein was held. A total of 17 members, including several IUPAP Commission Chairs and members as well as A. Furrer, J. Rhyne and Y. Fujii (Chair of this Commission), as representatives of major regional neutron scattering communities, discussed the future of neutron sources from a scientific point of view as contrasted with the previous OECD Mega Science Forum on Neutron Sources.
In November, shocking news to the neutron scattering community was brought by the Secretary of the US Department of Energy (USDOE), who announced the permanent shutdown of HFBR. This had been a global asset to the neutron scattering community for about three decades and produced much top-level science and many excellent scientists. To minimize the damage to the scientific community, the USDOE formed a Subpanel on Neutron Scattering under BESAC (Basic Energy Sciences Advisory Committee) in December 1999.
In order to pursue carefully the future of neutron sources, it is important to update the current status of existing sources/facilities and future plans all over the world. This Commission is expected to take part in compiling the Catalog of Neutron Sources. The previous Working Group of the OECD Mega Science Forum on Neutron Sources has already made a list within the OECD member countries. Our mission will add the information from the non-member countries to it and compile all data under a unified format available to crystallographers worldwide
The International Conference on Neutron Scattering (ICNS-2001) will be held in München, Germany, 9-13 September 2001, where a Commission meeting is planned. The Commission looks forward to the new developments in neutron scattering techniques and a significant impact on the community.
The Fourth Conference of the Asian Crystallographic Association (AsCA'01) under the auspices of the IUCr will be held in Bangalore, India, in November 2001. Microsymposia on neutron scattering will be programmed to promote neutron scattering science and technology in the Asia/Oceania region where several countries have planned to build neutron sources. This Commission will make an effort to organize such symposia.
Y. Fujii (Commission Chair) discussed the possible formation of an Asia/Oceania Neutron Scattering Association with several key people in Asia/Oceania. This idea was initiated by the former Commission Chair, J. White (Australia), to complement ENSA in Europe and NSSA in America. Prior to AsCA'01, much more discussion and preparation will be made among Commission members and representatives from Asia/Oceania.
Y. FUJII, Chair
The year 1999 was dominated by the Glasgow Congress, a real success in terms of attendance and scientific quality. The programme was exceptional for powder diffraction (PD), with at least 16 microsymposia (MS) concerning PD and many others on related subjects. The Commission, led by L. McCusker (on the Glasgow Programme Committee), organized the following MS: 30 Years of Rietveld Refinement; Optimization Methods; Challenging Rietveld Refinements; Industrial Online Analysis; In situ Studies using PD; Thick Coatings; Line Broadening; Non-Structural Aspects of Rietveld Refinement; Microporous Materials; Structure Solution from Powder Data, Molecular Compounds; Structure Solution from Inorganic Materials; Combined PD, XAFS and DAFS; Combination of Electron and Powder Diffraction; Ab Initio Structure Prediction.
The Glasgow meeting also marked a turn-over in the CPD, and we are all grateful to retiring members for their generous work, and especially to R. J. Cernik, who led the CPD in the triennium 1996-1999, leaving it in a very good condition with many active projects and successful activities, L. McCusker, who acted as Secretary and carried out many other tasks in a very effective and efficient way, and D. K. Smith, who brought an incomparable wealth of experience to the CPD. It will not be an easy task for the new CPD to match the quality and activity. As in the tradition of the CPD, the new Commission covers through its members most of the areas of interest of PD, ranging from structural studies to materials science and technology, including methodologies and experimental techniques. F. Izumi was appointed consultant to extend activity to the vast Japanese and Far-East community, together with R. J. Cernik as past Chair, to guarantee the necessary continuity.
An important announcement soon after the Glasgow meeting was the creation of a new ECA SIG (Special Interest Group) based on the EPDIC Committee, led by E. Mittemeijer. In this way, one of the most important congresses on PD will be tightly linked to the IUCr, with general benefits for the whole PD community. Better coordination can be expected in the future between ECM and EPDIC.
Besides the major IUCr Congress, the EPDIC and Denver conferences are still the two main forums on PD. The ECM is also an important event for PD, and Commission members are always involved in session organization: ECM-19, Nancy, France, in August 2000 will include PD as a specific topic with two MS: Advanced Methods for Structure Determination from Powder Data (Chairs: D. Louër, B. M. Kariuki) and Microstructure Analysis by Powder Diffraction (Chairs: P. Scardi, R. Kuzel). Preliminary organization of Accuracy in Powder Diffraction III (tentative date 2002) has started, and will involve CPD members. The CPD looks towards this event with considerable interest, in the hope that it will match the high success and interest of preceding editions. Several schools and workshops were given support and were endorsed by the CPD. These included a powder workshop organized by Shao Fan Lin at Kunming, People's Republic of China. An International Workshop on the Rietveld Method (RW2000-PL), Wisla, Poland, 7-10 September 2000, and a Workshop on Powder Diffraction, Bayreuth, Germany, 4-8 October 2000, have also asked for support.
Quantitative phase analysis. An advanced report has been prepared by I. Madsen, and was published in the last CPD Newsletter (No. 22). This important contribution summarizes the work done so far. This was also presented at the Glasgow meeting during an oral presentation. The project should be approaching the end, and results (all or part of them) should become the subject of a paper by I. Madsen, which the Commission wishes to distribute as with the Rietveld guidelines, by buying a large number of reprints to deliver with the CPD Newsletter.
Rietveld guidelines. The CPD project directed by L. McCusker was finally concluded with the publication of a paper in Journal of Applied Crystallography [McCusker, Cox, Von Dreele, Louër & Scardi (1999). J. Appl. Cryst. 32, 36-50] that contains advice and guidelines for Rietveld refinement. A large number of reprints was purchased by the Commission and distributed together with the Spring 1999 CPD Newsletter (No. 21) to over 1400 scientists.
Size-strain analysis. A new CPD project started towards the end of the year. It was announced by D. Balzar during the last CPD meeting in Glasgow (a preliminary description of the project appeared in CPD Newsletter No. 21) and will be a main theme of the Commission's round-robin (RR) activity. Several scientists in the line-profile-analysis field will contribute to the organization of the RR, produce materials and analyse data; D. Louër has offered to prepare the powder samples (on a large scale). The participation of A. Le Bail, I. Langford, P. Stephens, A. Fitch, B. Toby, M. Daymond and many others was announced concerning data collection. An update will be published in the CPD Newsletter in Spring 2000.
Web site. The CPD web site is steadily growing, both in the amount and quality of the information. CPD Newsletter copies can be downloaded freely, and a number of useful contacts and addresses are also given, including web sites related to software, such as CCP14. To improve quality and speed up maintenance, the official web site (through the IUCr web page, http://www.iucr.org ) of the CPD is currently moving to a server at the University of Trento, Italy, from which it will be mirrored.
Newsletters. Two CPD Newsletters were published in 1999 (http://www.iucr.org/iucr-top/comm/cpd/index.html for downloading). One (No. 21, Spring 1999) was edited by S. Sen Gupta, and focused on PD in India, showing the many initiatives in the growing community of powder diffractionists. The other (No. 22, Fall 1999), edited by R. Von Dreele, was aimed at showing neutron diffraction developments in the field of PD. Since this last issue, the structure of the CPD Newsletter has been established in a stable way, always including Chair communications, guest editor remarks, RR activity reports, a main topic group of contributed papers, a computer software page (edited by L. M. D. Cranswick), and information on schools, workshops, congresses and other events. In addition, the ICDD has been given a page to report the many activities and news of interest to the PD community. The mailing list is currently approaching 1500 people. Future actions will include a request for an ISSN number.
P. SCARDI, Chair
The Commission on Small-Angle Scattering (CSAS) embarked upon its second triennium by changing over half of its membership: I. Torriani, Y. Amemiya, P. Thiyagarajan and J. S. Pedersen replaced A. Craievich, K. Osamura, E. Kaler and J. Penfold. The Commission wishes to thank these departing members for their service in getting the Commission's efforts off to a good start.
The Commission would like to remind everyone that its web pages at SAS Worldwide (http://www.nist.gov/sas ) are an important repository of information on the SAS community. Be sure to check that location if you have any questions.
By far the most exciting event during the past year was SAS 99. This was the latest in the triennial series of worldwide SAS Congresses that have been a strong guiding force in the community since 1965. Commission representation on the International Advisory Board for the Congress was very strong, as demonstrated by the participation of Y. Amemiya, J. D. Barnes, A. Craievich, E. Kaler, G. Kostorz, J. S. Pedersen and J. Penfold. P. Thiyagarajan served on the Programme Committee.
The technical programme of the meeting was extremely successful, with over 300 papers in 34 oral sessions and two poster sessions. There were more than 400 attendees. While this meeting is not a mandated function of the Commission, it is one of the main threads that binds the community together. H. Brumberger has been asked to serve as a consultant to help find ways to institutionalize the relationship between CSAS and the loose confederation of individual scientists who have run the SAS Congresses for more than 35 years.
Everyone in the community has a vital interest in seeing to it that SAS practitioners have well run meetings, accessible to everyone, with solid technical content. The results of these meetings must also be published in forms that make them available to all interested parties.
The participants chose a Congress venue in Venice during August 2002 for the next in the series.
Commission Chair J. D. Barnes was responsible for coordinating a special workshop preceding SAS 99. This workshop, named canSAS II, was a follow-on to one held in Grenoble, France, in February 1998. Approximately 90 people registered for the workshop. Further information on canSAS events is available at SAS Worldwide (http://www.nist.gov/msel/div854/saxs/index.html ).
Those Commission members who were present at the Glasgow Congress met, with G. Kostorz as acting Chair. The main topic proved to be meeting scheduling. There is a strong feeling that the community would be better served if one could achieve some separation in time between the SAS and the IUCr Congresses.
This Commission-supported workshop took place in Hamburg, Germany, 26-27 November 1999. D. Svergun and M. Koch were the organizers. It was attended by more than 50 participants from Germany, France, Spain, USA, Russia, UK, Finland, Turkey, Japan, Denmark, Italy, Poland, Brazil and Argentina. This workshop is one result of an ongoing effort to make better computational tools available to SAS users. The topics covered recent progress in structure analysis of biopolymers by small-angle scattering and joint use of solution scattering together with crystallography, electron microscopy, hydrodynamics and other methods.
The task group run by D. Svergun has produced sasCIF (crystallographic information file for small-angle scattering). M. Malfois, a post-doctoral student in D. Svergun's laboratory, deserves a lot of credit for this. It was formally presented to the SAS community during the SAS 99 conference in Brookhaven, USA. The Commission will seek formal approval of this format by the IUCr Committee for the Maintenance of the CIF Standard (COMCIFS). The sasCIF dictionary and templates have been placed on a web site of the EMBL-Hamburg: http://www.embl-hamburg.de/ExternalInfo/Research/Sax/index.html . Conversion tools between sasCIF and the plain ASCII and OTOKO formats have been written and tested on PC clones and different Unix flavours. The Fortran source codes are available from the above web page.
Samples of four different polyolefin materials have been distributed to 13 laboratories. Each laboratory has been asked to generate a report that describes, in as much detail as possible, the results that they would customarily report when asked to analyse such samples.
This is a usual preliminary step to a more formal interlaboratory test programme. This `round zero' step allows the operators to assess the state of the art in such measurements and to design suitable protocols for the formal rounds of the test programme.
A few results have come in and more are expected by the time of the July 2000 ACA meeting in St Paul, MN, USA. Participants are being asked to use sasCIF as the reporting format for their results in order to provide more exposure for this format.
It is evident that the Commission's activities are not well enough known in the broader SAS community. More determined efforts must be undertaken to enroll SAS practitioners in our listserver and other educational and communications activities. All members of the Commission stand ready to respond to reasonable requests for assistance in understanding SAS and expanding its range of uses.
J. D. BARNES, Chair
During 1999, two members of the Commission, G. Gilli (Italy) and B. Kojic-Prodic (Croatia), retired after nine years of service. Y. Ohasi (Japan) also retired. C. Kruger (Germany) completed his term as Chair and will become a consultant to the Commission for the next triennium. At the Glasgow Congress, J. Flippen-Anderson was elected Chair for the next triennium and will continue as Secretary of the Commission.
Owing to scheduling conflicts, the Commission only met once at the Glasgow Congress, with both continuing and retiring members in attendance. Topics discussed at that meeting included a proposal put forward by J. Dunitz, R. Marsh and F. Herbstein that all journals require deposition of structure factors as well as coordinates for all published structures and that the information be stored electronically for easy retrieval. It was also suggested that structure factors from unpublished structures be collected as well. The reasoning behind the proposal was that such tables constitute the primary experimental information on which structural analyses are based and hence provide the only means of checking and extending their results. While all members of the Commission agreed in spirit with the proposal it was felt that it would be an almost untenable task to collect and store all the structure-factor data. The issue was tabled pending further discussions with the Cambridge Crystallographic Data Centre since the task would most likely fall to them. Structural chemistry contributions to the Glasgow Congress were discussed as were ways to strengthen that portion of the programme for the Jerusalem Congress. A continuing topic of interest to the Commission is how to reach out to colleagues in countries with small numbers of crystallographers and include them in our activities. Ways of using the IUCr Newsletter to help accomplish this were discussed with the Editor of the IUCr Newsletter, W. L. Duax, who also attended the meeting. The Commission feels that it should act as a clearing house and conduit of information between the Structural Chemistry Special Interest Groups of the various IUCr Regional Associates and discussed the possibility of using the Commission web site and/or setting up a list server for exchange of ideas and information.
The Commission endorsed the NATO meeting on Data Mining organized by S. Fortier in Erice, Italy, in May 1999. It also endorsed Indaba 3, Symmetry Breaking, Chirality and Disorder in Molecules and Crystals, to be held in August 2000 in Skukuza, South Africa. D. Levendis is Chair of the Organizing Committee for Indaba 3, which is also sponsored by the IUCr. The Commission also endorsed the Second National Crystal Chemical Conference to be held in Moscow, Russia, in May 2000 but unfortunately missed the deadline for applying for IUCr sponsorship.
J. FLIPPEN-ANDERSON, Secretary
The Commission organized a satellite meeting of the Glasgow Congress (From Source to Science, Daresbury, UK, 1-4 August, chaired by R. J. Cernik), in collaboration with the scientists at Daresbury. More than 80 people from 14 countries participated in the meeting. The topics covered were: (1) High-resolution crystallography; (2) Dynamic structure studies; (3) Anomalous scattering; (4) Coherent X-rays; (5) Polarization X-rays. All topics were related to experiments that could not be carried out without advanced techniques for use with synchrotron radiation. Three plenary lectures were given. In addition to the oral sessions, poster sessions with contributed papers were held during the meeting. The proceedings of the meeting will be published in Journal of Synchrotron Radiation.
During the Glasgow Congress, the members of the Commission held three meetings and discussed future activities and nominations for new members in the period 1999-2002. One of the important roles of the Commission should be to incubate new application fields in synchrotron-radiation research as well as to encourage small scientific fields that other Commissions cannot cover.
S. W. WILKINS, Chair
The Commission was formed in August 1996 to promote stronger links between the X-ray absorption fine structure (XAFS) communities and the crystallographic structural communities. Over the last year, the Commission has focused on two main activities. Working with the International XAFS Society (IXS), it has continued a strong programme of developing standards and criteria for the measurement, analysis and interpretation of XAFS data. The Standards and Criteria Committee met for two days in the Fall of 1999 to discuss preparation of a final report on XAFS data analysis. This report is now being distributed within the XAFS community and will be discussed at the Eleventh International XAFS Conference (see below). Once the final report has been approved by the IXS, the Commission will work with the IUCr to develop methods for wide distribution of the XAFS standards. The Standards and Criteria Committee has also begun planning for a round-robin evaluation of world-wide data-collection hardware and software, and of data analysis software, with the aim of establishing quality control benchmarks.
In parallel with this effort to establish standards for XAFS practitioners, the Commission also supports the efforts of the IXS Education Committee to develop training materials on XAFS. These can be found on the IXS web site (http://ixs.csrri.iit.edu/IXS/index.html ) and efforts are under way to disseminate these materials more widely to the XAFS community.
The IUCr, through the Commission, is providing partial sponsorship for students to attend the Eleventh International XAFS Conference (http://xafs11.spring8.or.jp ). This is a triennial conference, which will next be held 26-31 July 2000 in Ako, Japan. XAFS XI features presentations from all aspects of XAFS theory and experiment, and is expected to draw over 500 scientists.
J. PENNER-HAHN, Chair
The Sub-committee receives and considers requests for IUCr sponsorship and nominal financial support and makes recommendations to the Executive Committee. Acting on the recommendations made by the Sub-committee, during 1999 the Executive Committee approved sponsorship of several schools and meetings, mostly with financial support. Those held in 1999 are listed at the beginning of this Report. Those scheduled for 2000, but approved in 1999, are listed below:
Organizers of meetings wishing to seek IUCr sponsorship should submit applications at least nine months in advance of the meeting, writing to the Chair of the Sub-committee. The present Chair is Professor H. Fuess, Technische Universität Darmstadt, FB11 Material- und Geowisswenschaften, Petersenstrasse 23, D-64287 Darmstadt, Germany (email: firstname.lastname@example.org).
Applications for sponsorship of satellite meetings require the approval of the Chair of the Organizing Committee of the main meeting. Meetings (other than satellite meetings) scheduled to be held within two months before or after an IUCr Congress will not be considered for sponsorship. For any meetings scheduled to be held between two and three months before or after a Congress, the application for sponsorship will be sent to the Chair of the Congress Programme Committee for approval or otherwise.
The IUCr continues to support and uphold ICSU's policy of non-discrimination and adheres to its decisions and procedures concerning the free circulation of scientists. Organizers of any meetings seeking IUCr sponsorship or support must assure the Calendar Sub-committee that the authorities of the country in which the meeting is to take place guarantee free entrance of bona fide scientists from all countries.
H. FUESS, Chair
Until mid-March 1999, the IUCr editorial office continued the project with Munksgaard to provide an online version of Acta Crystallographica Section D on their Synergy server operated by Healthgate in the USA. Healthgate had been supplied SGML, PDF and image files of the journal. As a result of these trials, it was decided to terminate the project with Munksgaard after many months of frustration and delay. It was decided to explore very actively the provision of an IUCr online journals service through the IUCr editorial office in Chester, England. The IUCr's editorial and R&D staff worked exceedingly hard on this project and so successfully that it was possible to launch the new service for all six journals at the Glasgow Congress under the brand Crystallography Journals Online. The development of this prototype was achieved in about three months, largely because of the substantial infrastructure already in place at the Chester office, and as a result of the systematic and thoughtful development of the computer-based workflow built on top of previous investment in equipment and personnel. Subsequently, an e-mail alerting service has been put into operation and Acta Crystallographica Section C is now also prepared in SGML.
Clearly, with Crystallography Journals Online operational a large number of other concerns need attention. Amongst these are the questions of pricing and subscription policy, electronic archiving and preservation policy, marketing, document identifiers, provision of past print journals in electronic form etc.
The CEP has continued its task as editorial body for the online web information services of the IUCr. A high priority is set on providing up-to-date information of use to the whole crystallographic community. With the launch of Crystallography Journals Online completed, it is the intention to restyle and rebrand the existing pages to become a family of Crystallography Online clearly emphasizing the wide variety of activities and interests of crystallographers. The CEP has been approached by crystallographers for the setting up of several additional mirror sites in areas of the world that currently have poor connectivity.
The CEP collaborated in the project to produce a CD ROM for the Glasgow Congress, containing collected abstracts, the sponsoring organization's web site, a selection from the IUCr's web information service, including the General Assembly papers, and the contents of the book Fifty Years of X-ray Diffraction edited by P. P. Ewald. The CD ROM was distributed to all participants on arrival and also included in the September issue of Acta Crystallographica Section A. The production of the CD ROM and the scanning of the book provided exceedingly useful experience for future archiving, preservation and the electronification of all back numbers of the IUCr journals.
The CEP made moves to recover the abstract submission and distribution system used by the organizers of the Glasgow Congress. It was intended to see to what extent the system could be maintained in working order by the R&D group in Chester and offered as a service to organizers of other conferences. Most unfortunately it is not possible to report any progress.
The CEP met for a long discussion during the Glasgow Congress. The Chair of the CEP visited the IUCr editorial office in Chester, UK, in November 1999. The Managing Editor and R&D Officer made a presentation at the Commission on Journals Open Meeting in Glasgow entitled Electronification of the IUCr Editorial Office.
H. D. FLACK, Chair
1999 saw important developments in the operation of COMCIFS. The Glasgow Congress of the IUCr not only provided the first opportunity for the triennial review of membership under the terms of reference approved in 1998, it was the occasion for the first formal meeting of COMCIFS since its appointment in 1993.
The COMCIFS meeting at Glasgow had two components, an open meeting which outlined some of the problems facing CIF, and a closed meeting in which a strategy was developed to deal with these problems. Details are given below.
The membership of COMCIFS consists of a small number of voting members appointed by the Executive Committee of the IUCr and an unlimited number of non-voting members added at the discretion of the Chair. The non-voting members comprise all those with an interest in the development of CIF who request to be placed on the COMCIFS discussion list. Both kinds of members are fully involved in the work of COMCIFS, but approval of new CIF dictionaries and policies is restricted to the voting members. The voting membership approved by the Executive Committee consists of: I. D. Brown (Chair), B. McMahon (Secretary), H. M. Berman, H. J. Bernstein, P. R. Edgington, S. R. Hall and G. Madariaga. This is a reduction of one in the number of voting members from the previous COMCIFS.
This meeting provided an opportunity for direct discussion of the issues facing CIF. To address the problems (described individually in the sections below), four sub-committees were established: Dictionary Definition Language (DDL) Development Committee; Publicity and Outreach Committee; Software Development Committee; and Dictionary Review Committee. Details of their terms of reference and membership are given below.
Approval was given on 22 March 1999 to version 2.1 of the Core CIF dictionary. By the end of the year, several dictionaries were close to being submitted for approval, namely: Macromolecular CIF dictionary Version 2; Modulated Structure CIF; Image CIF; and Symmetry CIF. In addition, dictionaries are in preparation for Diffuse Scattering; Electron Densities; Small-Angle Scattering; Magnetic Structures; and Graphics. Each of the approved dictionaries (core, macromolecular and powder dictionaries) has a Dictionary Maintenance Group whose job is to update the dictionary and present the revisions to COMCIFS for approval.
Following the meeting in Glasgow, a Dictionary Review Committee (membership: I. D. Brown, B. McMahon and J. Westbrook) was appointed to ensure that each dictionary submitted to COMCIFS for approval received a detailed review. When satisfied that the dictionary complies with COMCIFS policy, this Committee recommends to the voting members of COMCIFS that the dictionary be approved.
The CIF dictionaries, like the CIFs themselves, are written as STAR files whose semantics are defined by a Dictionary Definition Language (DDL). Currently two different versions are in use: DDL1 is used for the core and powder diffraction CIF dictionaries and DDL2 is used for the macromolecular dictionary. DDL2 is more prescriptive and less permissive than DDL1, but this has been deemed necessary for the projected applications of the macromolecular CIF. Dictionaries written in different DDLs (and hence CIFs written using these dictionaries) are not compatible, an arrangement that is not viable in the long term. Further, if CIF is to remain competitive with other file structures being developed for the web (e.g. XML, ASN.1), it will need increased functionality. The possibilities were demonstrated by S. R. Hall who showed how one can code algebraic relations between different items into a CIF dictionary. This development can be likened to the addition of verbs to a CIF dictionary that currently only contains nouns. Such a development would greatly increase the power of CIF editors and simplify crystallographic programming.
Following the Glasgow meeting, a DDL Development Committee was appointed (J. Westbrook and S. R. Hall) and charged with making recommendations for a version of DDL that is upwardly compatible with DDL1 and DDL2 and which will provide for the inclusion of algebraic expressions and other algorithmic methods.
B. McMahon, H. J. Bernstein and J. Westbrook presented a proposal to COMCIFS for a protocol that allows different CIF dictionaries to be concatenated. This simplifies the structure of specialized dictionaries since they do not need to duplicate the definitions of items that appear in other dictionaries. It also makes it easier for users to define any local items included in their CIFs. An early approval of this protocol is anticipated.
CIF is a powerful crystallographic language, but an electronic language is of little use without the software to manipulate it. COMCIFS has identified the lack of software as a major impediment in the adoption of CIF, causing many potential users to turn to less suitable languages for which there is good software support. Most users continue to see CIF as merely a format for submission of experimental results rather than as a language for manipulating crystallographic ideas. An urgent need is a CIF editor and browser to simplify the process of reading, constructing and modifying CIFs. Two editors are under development: an editor based on DDL2 is being developed by the Protein Data Bank (PDB) to simplify the preparation of submissions to the PDB, and an editor based on DDL1 is being developed at the Cambridge Crystallographic Data Centre to help in the preparation of submissions to the Cambridge Structural Database and to crystallographic journals. Both editors will be useful for preparing submissions to Acta Cryst. Sections B, C and D and will be a pivotal tool in the mooted all-electronic structure journal. Lack of software is currently a serious impediment to the full exploitation of the potential of CIF.
Following the Glasgow Congress, a Software Development Committee (H. J. Bernstein, J. Westbrook and P. R. Edgington) was appointed to review the current state of CIF software and make recommendations for its improvement.
CIF needs to be advertised and promoted at a time when the internet is expanding and standards are rapidly changing, otherwise we may lose our advantage through ignorance of the potential of the language. It is essential that all branches of the crystallographic community move to a common, or at least compatible, electronic language. CIF has been tailored to the community and provides the flexibility and functionality that the community needs. It is essential that this message be heard and understood across the crystallographic world. Following the Glasgow Congress, a Publicity and Outreach Committee (H. M. Berman, S. R. Hall and B. McMahon) was appointed and charged with ensuring that the virtues of CIF are widely disseminated and that software developers are encouraged to incorporate CIF into their programs.
The rise of the World Wide Web and other Internet protocols has fuelled new developments in information interchange.
Abstraction of information about information (so-called metadata) now allows for richer and more structured exchange mechanisms between and across disciplines. Some of the initiatives in areas related to crystallography include Chemical Markup Language (CML - a DTD for describing chemical structures within SGML or XML documents), macromolecular structure descriptions in terms of CORBA objects and RDF (Resource Description Framework) schemas. In addition, the embedding in CIFs of external objects tagged by MIME type (an internet standard for defining types of data files) and the provision of appropriate MIME types for CIF documents allow easier manipulation of crystallographic data within the current web protocols. There are also arguments for formalizing CIF within the ANSI or ISO standards frameworks.
In addition to these very general extensions, a number of disciplines related to various areas of crystallography are developing their own data vocabularies; often it is mutually helpful to work towards common data structures, expressed in STAR or CIF formalisms or at least in terms of related database schemas.
Members and consultants of COMCIFS are actively involved in all these areas, and their work is an important element of ensuring that CIF is relevant in the wider context of information provision.
Ownership of CIF by the IUCr is essential to prevent the development of incompatible CIF dialects. That ownership needs to be publicized and the standards enforced. On the other hand, the IUCr wishes to see the standard widely used and does not wish to discourage the use of CIF by implied threats of legal action for software that inadvertently fails to follow the standard. Various methods of protecting our interest have been suggested such as registering CIF as a service mark, providing a set of legal guidelines for the use of CIF, and providing software to certify that a document or program claiming to be CIF compliant is actually CIF compliant.
The Executive Secretary of the IUCr was requested to proceed with registering appropriate service marks, and H. J. Bernstein and P. E. Bourne were appointed as an ad hoc committee to lead a further discussion on this topic.
I would like to thank the members of COMCIFS for their dedication and hard work. In particular, I would like to thank the Secretary, B. McMahon, for maintaining the internet connections that allow COMCIFS to function.
I. D. BROWN, Chair
The issue of mandatory deposition of non-macromolecular crystal structure data with the appropriate database has been raised. The idea would be to promulgate an international policy statement on this topic, since the databases still have some difficulties in obtaining such data. Representatives of the three relevant databases, CSD, ICSD and CRYSMET, all agree that such a statement would be immensely valuable, as do a number of other individuals who were consulted. The Committee proposes to work with the IUCr Commission on Structural Chemistry in the first instance to prepare draft wording of such a statement for consideration by the IUCr Executive Committee.
The PDB under RCSB management has created a Data Centre Committee to liaise with its user community on technical issues that arise from time to time concerning the maintenance of the PDB archive. The Chair of the Committee will sit on the PDB Advisory Board established by US Funding Agencies.
In 1998, the CCDC and the ICDD signed an agreement such that the ICDD can release powder patterns calculated from CSD entries. Work on this project is now well under way at the ICDD with appropriate technical input from the CCDC.
CRYSMET is now fully up to date and is processing data on a current basis. CRYSMET software not only reads the metals and alloys data but can also search and display ICSD information. CRYSMET also maintains contacts with the CCDC to discuss matters of mutual interest.
The CCDC released a completely new search interface (ConQuest) in April 2000 that operates in both PC Windows and Unix environments. The PC development should bring the CSD to a much wider audience.
F. H. ALLEN, Chair
1999, being the year of the Glasgow Congress, has been a very active time for promotional activity, and especially for the Promotions Officer. A meeting of the Promotion Committee was held at the Congress, during which it was suggested that three working groups should be set up: (a) Advertising and Marketing (Chair: A. M. Glazer); (b) Journals (including electronic publishing, marketing, subscriptions and all matters relating to increasing journals revenue and exposure) (Chair: J. R. Helliwell); and (c) General Promotion of Crystallography (Chair: H. Schenk) The Journals Working Group has so far been the most active, having met several times at Chester.
Probably the most important event during this time has been the launch in August of Crystallography Journals Online. This was proclaimed by flyers and live web demonstrations at the Glasgow Congress, and electronic mail was used to announce the free e-mail alerting service.
The Committee has continued to take advantage of the wide circulation of the IUCr Newsletter to promote the journals and other publications. Advertisements for IUCr material have been pursued through this medium.
A bound subscription card was introduced into various journals; this will become a feature of all journals in 2000.
Companies were invited to advertise in special issues of Acta Cryst. Section D and Journal of Synchrotron Radiation, which - together with income from advertisements in other journals and the sale of names from the World Database of Crystallographers - generated a revenue approaching USD 20000.
Work has began on a full-colour IUCr Journals 2000 leaflet, the first item in a series covering the IUCr's activities.
A. M. GLAZER, Chair
Four issues of the IUCr Newsletter were printed in 1999, each containing 24 pages. The contents covered IUCr activities, Regional Associates, news concerning crystallographers and crystallography, notices, awards and elections, resources, obituaries, meetings reports, future meeting announcements and a general calendar.
With Volume 7 (1999), a new regular feature was added to the IUCr Newsletter. A brief summary of selected articles recently published in IUCr journals written by the Editors.
Articles of particular note in the 1999 volume were a report on the sessions commemorating the Fiftieth Anniversary of the IUCr held at the annual meetings of the three Regional Associates in 1998, reports of activities of numerous IUCr Commissions, preliminary announcements and the first post-meeting reports of scientific sessions at the Glasgow Congress written by the session Chairs.
The mailing list was maintained with little change in total circulation. Nine new countries were added to the list of those that assist in the efficient and economic distribution of the IUCr Newsletter, bringing the current total to 18.
Sustained advertising volume coupled with a self-imposed page limitation held the total cost of production and distribution in check. The total cost to the IUCr to underwrite the publication remains unchanged since 1996.
W. L. DUAX, Editor
The monograph by G. Desiraju and T. Steiner entitled The Weak Hydrogen Bond was published at the time of the Glasgow Congress and has been received very positively. Two additional manuscripts are under OUP contract and being written, while two other proposals are in the negotiating stage or await OUP approval. Discussions with other potential authors are under way. The field of crystallography is by no means fully covered by the books that have appeared or are to appear in the IUCr/OUP Book Series. Prospective authors are invited to discuss their plans with any of the members of the Book Series Committee. A description of the volumes available can be found at the OUP website (http://www.oup.co.uk ).
P. COPPENS, Chair of Book Series Committee
The ACA annual meeting for 1999 was held in the spring to avoid conflict with the Glasgow Congress. Although attendance (709 scientific registrations) was lower than in recent years, the meeting in Buffalo was scientifically and financially successful. There were 400 abstracts and 30 oral sessions. Eight of the sessions were organized by the American Association for Crystal Growth. The A. L. Patterson Award was presented to G. Bricogne (MRC, Cambridge, UK) and the Elizabeth A. Wood Science Writing Award was presented to R. Weinberg (MIT) - author of Racing to the Beginning of the Road: the Search for the Origin of Cancer (1966), published by Harmony Books. Student travel awards totalling USD 9450 were presented to 24 participants.
Volume 33 of the ACA Transactions entitled Crystal Engineering was published and distributed. The ACA contributed financial support to the 1999 Summer Crystallography School in Athens, Georgia, and to the 1999 Physics Olympiad. The ACA was accepted as a member of the American Association for the Advancement of Science (AAAS). Eight ACA members were asked to represent the ACA in the AAAS in the subtopics: Biological Science, Chemistry, Education, Geology and Geography, Industrial Science and Technology, Information, Computing and Communications, Medical Science, and Physics.
The By-Laws were changed by vote of the members. Beginning in 2001, there will be three Committees of four members each: Continuing Education, Crystal Data, Standards and Computing, and Communications.
The final total membership for 1999 was 1922 (1475 regular, 204 student, 219 retired and 24 corporate). Four issues of the ACA Newsletter were published. The content and quality of the publication continue to improve.
Scheduled future ACA annual meetings are: St Paul, Minnesota, 22-26 July 2000; Los Angeles, California, 21-26 July 2001; San Antonio, Texas, 25-30 May 2002.
W. L. DUAX, IUCr Representative
The Eighth Council Meeting of AsCA was held in association with the Glasgow Congress and was attended by 19 National and/or Regional delegates from 13 countries. The Minutes of the Seventh Council Meeting held on 13 October 1998 in Bangi, Malaysia, were confirmed with three typographical amendments. The Council accepted the President's report and thanked Professor Ze Zhang for his work for the Association. The Council accepted the Financial Report.
The Council received a detailed report from Professor Shi-Lin Chang on AsCA '98 on behalf of the International Organizing Committee, the International Programme Committee and the Local Organizing Committee. Professor Chang highlighted the excellent attendance of young scientists at the meeting and the importance of the sponsors' contributions to the success of the meeting. The report contained a number of suggestions for consideration by organizers of future AsCA conferences. The Council received a report on the final budget for AsCA '98 presented by Kong Mun Lo on behalf of the Local Organizing Committee. There had been 206 full participants, 79 student participants and 15 accompanying persons.
The Council received a document outlining a proposal to hold the 2001 meeting of the Association in Bangalore, India. M. Vijayan spoke to the proposal. I. D. Williams also presented a proposal to hold the meeting in Hong Kong, China, and detailed the facilities offered by the Hong Kong University of Science and Technology. The choice of venue for the 2001 meeting was put to a vote of Councillors. The proposal to hold AsCA '01 in Bangalore, India, was endorsed.
The Council discussed a proposal to change Item 3(a) Asian Region of the existing AsCA constitution and the new item was approved as follows: Item 3(a) ``Membership shall be open to those countries and regions (which are hereafter referred to as `countries') within the Asian region bounded by Japan, Korea, China, Pakistan, India, Australia and New Zealand and such other neighbouring countries as may be, from time to time, admitted by the Council''.
Officers for the next triennium were elected as follows: President: Y. Ohashi (Japan); Vice-President: J. Simpson (New Zealand); Secretary/Treasurer: Shih-Lin Chang (Taiwan); Chair of the International Organizing Committee for AsCA '01: Z. Rao (China); Chair of the International Programme Committee for AsCA '01: C. J. Howard (Australia).
Korea wished to be upgraded to the status of a Category II country in accordance with Items 4(a) and 5(a) of the constitution of the Association. The Council unanimously approved this proposal.
Following the Glasgow Congress, the President of AsCA, Y. Ohashi, wrote to the IUCr President to express his disappointment at the decision of the General Assembly not to hold the 2005 Congress in Japan. The decision to hold this Congress in Italy meant that three Congresses in succession would be held in Europe. AsCA felt that a fair geographical representation was critically important for an `International' Union - not only for the encouragement of its discipline in all countries but also to provide young scientists from the different regions the opportunity to attend the major scientific meeting in that discipline. The IUCr President replied that he and the other members of the Executive Committee completely agreed with these views. He confirmed that in the present triennium the Executive Committee would be taking steps to ensure that the procedure for selecting Congress venues would in future realize the necessary geographical balance.
M. TANAKA, IUCr Representative
The ECA is now well established. The Executive Committee of the ECA met during the Glasgow Congress and was happy to welcome about ten Special Interest Groups (SIGs) active in various fields of crystallography. Especially important is the cooperation with the powder community. Both the ECA and EPDIC decided to bring the EPDIC Committee as a SIG into the organization of the ECA, thanks to the efforts of C. Giacovazzo, the ECA President.
The membership of the ECA is composed of (a) National Members (Adhering Bodies), (b) Affiliate Members (legally constituted bodies) and (c) individual crystallographers. P. T. Beurskens (as Secretary) and S. Harkema (as Treasurer) were extremely active to organize the legal and financial conditions for that somewhat unusual composition of members. South Africa was admitted as a full member.
The Executive Committee of the ECA created an ECA Award which will be presented during ECM-19 in Nancy, France, for the first time. This ECA prize is established to recognize a significant achievement or discovery in crystallography in the past 5-10 years.
ECM-19 will be held 25-31 August 2000 with five satellite meetings at the Faculté des Sciences and the Palais des Congrés in Nancy, France. ECM-20 is scheduled for Krakow, Poland, in 2001.
H. FUESS, IUCr Representative
During 1999, the IOCG Executive Committee set the guidelines of the International Conference on Crystal Growth (ICCG-13) which will take place in Doshisha University, Kyoto, Japan, 30 July-4 August 2001 in conjunction with the International Conference on Vapour Growth and Epitaxy (ICVGE-11). The International Summer School on Crystal Growth (ISSCG-11) will also take place in Japan, 24-29 July, 2001. Information regarding these events may be found at http://iccg.doshisha.ac.jp/ .
The IOCG Executive Committee selected the venues for the 2004 meetings of ICCG and ISSCG. Both will be held in Europe, the school in Germany and the conference in France.
The President and Executive Committee of the IOCG have also started exploring the possibility of the IOCG becoming an International Union affiliated to ICSU.
An IOCG Committee for crystal growth awards has been established. The Committee has the task of selecting two scientists who have made outstanding contributions to either fundamental (Frank Prize) or technological (Laudise Prize) aspects of crystal growth. Both awards will be presented during ICCG-13 in Kyoto, Japan. Nominations for the awards can be made by National Associations for Crystal Growth or by individuals and should be submitted by 15 November 2000 to the IOCG Awards Chair, T. Nishinaga.
It was decided that the National Association for Crystal Growth willing to organize ICCG must guarantee that the Proceedings will be published in J. Cryst. Growth, along with a report on the Conference and the IOCG business meetings.
R. FORNARI, IUCr Representative
R. L. Snyder represented the ICDD at the CPD meetings, reporting on a wide range of activities (see the ICDD web site at http://www.icdd.com/ ). Relationships between the CPD and the ICDD have been improved. This new course of collaboration includes the exchange of information (fixed ICDD page in the CPD Newsletter), but has also permitted an important agreement concerning the dates of future Denver Conferences in relation to IUCr Congresses, so that the two events will not overlap (as has happened in the past), at least until 2008.
P. SCARDI, IUCr Representative
IDCNS is responsible for reviewing all recommendations concerned with nomenclature and symbols that originate in any branch of the International Union of Pure and Applied Chemistry (IUPAC) for consistency with current and other international standards. Following revision and final acceptance, these recommendations are published in Pure Appl. Chem. Seven major international organizations, including the IUCr, are represented on IDCNS which meets annually each August at a time that has often coincided with a major crystallographic meeting. The meeting of 11-12 August 1999 in Berlin, Germany, completely overlapped the Glasgow Congress. It was hence possible for neither the IUCr Representative nor his alternate to attend, the report on IUCr nomenclature activities being communicated in writing. A range of matters was discussed in Berlin of interest to crystallography. They include publication of an International Standard (IEC 60027-2 Amendment 2, January 1999) for prefixes for binary multiples, to be distinguished from SI prefixes for decimal multiples in which, for example, the prefix for 210 is kibi, symbol Ki, that for 260 is exbi, symbol Ei. Thus a kibibyte is 210 = 1024 bytes, a mebibyte is 220 = 1048576 bytes, whereas the common kilobyte = 1000 bytes and the megabyte = 1000000 bytes. The Bureau International des Poids et Mesures (BIPM) has resolved to adopt the special name neper, symbol Np, for the SI dimensionless derived unit `one' for expressing the values of logarithmic quantities such as logarithmic decrement, field level or power level, when using natural logarithms. Biochemical nomenclature recommended by a Joint Commission of IUPAC/IUBMB may be found at the web site http://www.chem.qmw.ac.uk/iupac/jcbn . Several other major biochemical nomenclature pages may also be found at http://www.chem.qmw.ac.uk . Useful guidelines on the recommended use of italic and roman fonts for symbols in scientific text are accessible at the web site http://www.iupac.org/standing/idcns/fonts_for_symbols.html . The IUPAC Bureau, implementing its Strategic Plan, has extended all Commissions for two more years and will terminate them at the end of 2001. An ad hoc Committee is developing a long-range strategy for IUPAC's work in chemical nomenclature.
The next meeting of IDCNS will be held 28-29 August 2000 at the BIPM in Sèvres, France.
S. C. ABRAHAMS, IUCr Representative
ICSTI maintains both a public web site at http://www.icsti.org/ , where the newsletter ICSTI Forum, published four times in 1999, and other general information are made available. A private section is available only to members, the IUCr Representative sharing this opportunity with the IUCr's Committee on Electronic Publishing, Dissemination and Storage of Information (CEP). Of particular interest to the IUCr, Forum No. 30 of April 1999 presented a series of very interesting articles providing an overview of the use of the Digital Object Identifier (DOI), including its current status and outlook, the DOI technical implementation by way of the Handle system, the DOI's use (or rather lack of it) of metadata, the implications for Abstracting and Indexing (A&I) services of the DOI, and the general role of scientific and technical information as a commodity or public good. Forum No. 31 of July contains the written versions of the papers on the workshop on digital libraries presented at the 1999 AGM, whereas Forum No. 32 provides an overview of the current status on knowledge networks.
Most unfortunately, it was not possible for the undersigned or a suitable replacement to attend the Annual Meeting in Taipei, 6-10 May 1999, at the invitation of the Science and Technology Information Center (STIC). Those present had the opportunity to establish contacts with organizations in Taiwan, Japan and Korea involved in scientific and technical information and to learn of the work of STIC, which is now structured in three main divisions (National Resources, International Resources and Document Delivery Services). The main session was devoted to digital libraries and consisted of presentations on high-performance research networking, copyright issues related to digital libraries, knowledge networks and trends in electronic libraries in Japan. The technical programme at the Taipei AGM dealt with ongoing ICSTI projects:
ICSTI in conjunction with CODATA and ICSU Press organized a symposium devoted to Sharing Information Knowledge in the framework of the World Conference on Science organized by ICSU in Budapest, Hungary, in June 1999. The ICSTI President, D. Russon of the British Library, expressed the concern of the scientific information community regarding digital electronic archiving and continued preservation and access to scientific literature.
IUCr membership of ICSTI continues to fulfil its expectations by providing a current source of documentation and personal contacts in the field of scientific and technical information (electronic publishing).
H. D. FLACK, IUCr Representative
The 26th General Assembly of ICSU was held in Cairo, Egypt, 27-30 September 1999, hosted by the Egyptian Academy of Scientific Research and Technology. The IUCr was represented by E. N. Baker, the Immediate Past President of the IUCr. The format of the General Assembly was different from those of previous years, as a result of the reorganization that took place following the Extraordinary General Assembly held in Vienna, Austria, in 1998. The latter abolished the General Committee, increased the number of Ordinary Members on the Executive Board of ICSU, and instituted `fora' to discuss specific topics of interest to the Scientific Unions and/or National Scientific Members. Thus, the first two days, 27-28 September, were devoted to symposia, fora, and a business meeting of the Union representatives, with the business of the General Assembly being transacted over the two final days, 29-30 September.
The first day featured a symposium on Sciences and Food Security. This covered topics such as degradation in land quality, problems of improved water supply, food safety and health, and the role of biotechnology for agriculture. Many of the most immediate issues still concern land use and water supplies, and debate on the benefits or otherwise of genetically modified organisms are only now beginning in many countries.
The second day was devoted to a symposium on Science in Egypt, to a series of six fora, and to a business meeting of the Union representatives. The fora covered (1) scientific publishing, (2) a scientific education initiative by the Biounions, (3) bioinformatics, (4) food security, (5) natural disaster reduction, and (6) issues generated by megacities. The forum on scientific publishing stressed the need for academics to become involved in setting appropriate legal frameworks, and for discussion of the issues of peer review, citations, integrity and archiving in relation to material published electronically. The point was also made that accessibility of information on the web depends critically on infrastructure, which disadvantages many countries at present. The Biounions propose to set up a Committee for Science Education, supported by UNESCO, ICSU, the Unions and others, that would focus specifically on the needs of developing countries in the post-genomic era. The forum on bioinformatics covered similar issues, and resulted in a proposal to develop a web-based tutorial on bioinformatics.
The business meeting of Scientific Union Representatives focused on two issues: concerns about the outcomes of the World Conference on Science, held in Budapest, Hungary, in May 1999, and the need for greater contact and coordination between the Unions now that their role in ICSU is somewhat diluted. In subsequent discussion in the General Assembly, the major documents of the World Conference on Science, the Declaration on Science and the Use of Scientific Knowledge, and the Science Agenda - a Framework for Action, were endorsed. Concern was noted, however, at a perceived support for non-scientifically-verifiable traditional knowledge systems. A proposal for annual meetings of Scientific Union representatives to promote inter-Union cooperation was also approved by the General Assembly; such meetings would be facilitated by ICSU with travel expenses met by the Unions that took part.
In the General Assembly itself, one new Union was admitted for ICSU membership: the International Union for Physical and Engineering Sciences in Medicine (IUPESM). The Azerbaijan Academy of Sciences was admitted as a National Scientific Member, and the Scientific-Research Association of Mozambique and the Cameroon Academy of Sciences were each admitted as National Scientific Associates. The International Association for Hydraulic Research (IAHR) was admitted as an International Scientific Associate.
Reports were received from a number of ICSU committees and ICSU-sponsored programmes. Major programmes are mostly concerned with environmental issues, notably global climate change, and also include an active programme (DIVERSITAS) to document and classify the huge diversity of living species; the vast majority of insects, fungi and bacteria remain undocumented at present. This programme is not well funded and efforts are to be made to find other sponsors. The issues surrounding genetically modified organisms (GMOs) were discussed and the Executive Board was charged with reviewing the related ethical and scientific questions and developing an appropriate strategy; an ad hoc Advisory Committee on Genetics and Biotechnology was also set up to report back to the 27th General Assembly. (Ironically, a standing ICSU Committee on Genetics and Biotechnology was recently abolished.) Database intellectual property issues were discussed but will remain unresolved until it is known whether the USA will pass legislation similar to the European Union Directive; if it does, an international treaty may be necessary to protect the important principle of free exchange of data. Capacity Building in Science was established in 1996, at the 25th General Assembly, as an important thrust of ICSU policy with special benefits for the less developed countries. Much of its activity focuses on primary and secondary levels of education, but a representative of this programme will also coordinate with the Scientific Unions in an inter-Union educational initiative. As a first step, Unions are to supply information on their current educational activities and will be invited to meet together in a year's time.
Elections of officers and ordinary members of the Executive Board took place at the end of the General Assembly. H. Yoshikawa (Japan) was elected as the next President of ICSU, and J. Lubchenko (USA) as President-Elect, with J. Tundisi (Brazil) and H. Kleinkauf (Germany) as Vice-Presidents. H. Mooney (USA) and Y. Verhasselt (Belgium) will continue as Secretary General and Treasurer, respectively. The new structure of the Executive Board has four ordinary members chosen from the National Members and four from the Scientific Unions. Of those elected, D. Parry (IUPAB) and A. Fischli (IUPAC) are probably closest in their scientific interests to members of the IUCr. These elections were followed by the decision to hold the 27th General Assembly of ICSU in Rio de Janeiro, Brazil, in 2002.
E. N. BAKER, IUCr Representative
At the 26th General Assembly of ICSU, Cairo, Egypt, 27-30 September 1999, it was noted that:
K. EL-SAYED, IUCr Representative
No report has been received from the IUCr Representative.
COSTED held a plenary meeting prior to the ICSU Congress in Cairo, Egypt. This reviewed three main activities, two of them existing activities and the other a new initiative. Existing activities focus on (1) capacity building in science in developing countries, mainly in relation to natural resources (climate change, water etc.) and (2) the impact of intellectual property laws and rights. In both these areas, the activities primarily take the form of seminars, exchange visits, travel grants and training programmes. A new initiative, to begin in 2000, will involve 19 countries in a cooperative approach to natural product research, technology development and commercialization. COSTED is handicapped by limited funds, drawn largely from an ICSU subvention and membership dues from 29 countries.
E. N. BAKER, IUCr Representative
A meeting of the COSPAR Bureau was held in Paris, France, in March 1999. In addition to a number of items strictly related to COSPAR life (budgets, categories of membership, administrative questions), the discussion included the list of meetings sponsored/organized by COSPAR during 1999:
R. FORNARI, IUCr Representative
The audited accounts of the year 1999 are given at the end of this Report. For comparison, the figures for 1998 are provided in italics. The accounts are presented in CHF.
The UNESCO rates of exchange, as issued by the ICSU Secretariat, have been used in the preparation of these accounts. As a consequence of the many fluctuations in exchange rates during the year, the following procedure has been adopted for the accounts. Assets and liabilities in currencies other than CHF at 31 December 1999 have been translated into CHF in the balance sheet at the rate operative at that date. For the income and expenditure accounts, transactions have been translated into CHF by applying the rates appropriate to the individual dates of these transactions. As a consequence of the fluctuation in exchange rates, an apparent gain has arisen on the assets of the Union, in terms of CHF, amounting to CHF 881,648. The gain attributable to investment activities has been assigned to the General Fund and the gain attributable to trading activities has been divided amongst the fund accounts in direct proportion to the balances on these accounts at 31 December 1999. It should be noted that this gain in CHF is not a real gain of money, but rather a gain on paper resulting from the accounts being expressed in CHF at a time when the USD and GBP are strong against the CHF.
Investments are noted in the balance sheet at their market value at 31 December 1999. The total of CHF 154,826 with the banks at the end of the year was represented by USD 5,371 with Merrill Lynch, GBP 45,532 with National Westminster Bank and CHF 6,863 with the Union Bank of Switzerland.
The balance sheet shows that the assets of the Union have increased during the year, from CHF 6,916,067 to CHF 7,660,919.
A transfer of CHF 200,000 was made to the International Tables Fund from the Acta Crystallographica Fund. A transfer of CHF 200,000 was made to the Publication and Journals Development Fund from the Acta Crystallographica Fund. A transfer of CHF 70,000 was made to the Research and Education Fund from the Acta Crystallographica Fund. A transfer of CHF 25,000 was made to the Ewald Fund from the General Fund. Transfers of CHF 25,000 and CHF 50,000 were made to the Newsletter Fund from the General Fund and the Acta Crystallographica Fund, respectively. A transfer of CHF 100,000 was made to the Journal of Synchrotron Radiation Fund from the Acta Crystallographica Fund.
Beneath the detailed figures of the expenditure and income for each fund account, the balance at 1 January, transfers to and from other funds, the difference between income and expenditure for the year and the fluctuations in rates of exchange during the year are given, showing how the balance at 31 December is obtained. Note that for the General Fund there is an additional entry for `Movement in market value of investments in the year'.
The General Fund account shows a deficit of CHF 11,249 before the transfers totalling CHF 50,000, as compared with a deficit in 1998 of CHF 25,130 before transfers totalling CHF 100,000. The administrative expenses were CHF 380,136 in 1999 as compared with CHF 348,751 in 1998. Of this amount, CHF 166,426 was charged to the publications of the Union.
CHF 47,963 was spent on the Eighteenth General Assembly and Congress and CHF 12,0754 on assisting the work of the non-publishing Commissions. The expenses of the Union Representatives on other bodies were CHF 4,231. The cost of the Finance Committee meetings held in 1999 was CHF 25,532, while the Executive Committee meeting cost CHF 103,729. The income from the IUCr/Fachinformationszentrum agreement (to provide low-cost copies of the Inorganic Crystal Structure Database) was CHF 8,759. The Union received CHF 10,544 from the UNESCO subvention to ICSU. The subscriptions from Adhering Bodies were CHF 144,930. Interest on bank accounts and investments credited to the General Fund was CHF 249,087.
The President's Fund, the Publication and Journals Development Fund, the Research and Education Fund and the Ewald Fund received interest, at a nominal rate of 6% per annum, on the balances in the funds.
The President's Fund therefore received interest of CHF 2,244. Grants totalling CHF 21,542 were paid from the fund.
The Acta Crystallographica account for 1999 shows a surplus of CHF 469,453 before the transfer of CHF 620,000 to other fund accounts, as compared with a surplus of CHF 340,167 in 1998 before transfers of CHF 300,000.
The subscription rates were increased for 1999. In 1999, the number of paid subscriptions to Sections A+B+C+D of Acta, including 47 (52) personal subscriptions, was 612 (563) (values for 1998 are given in parentheses). The number of paid subscriptions to Sections A+B+C, including 12 (16) personal subscriptions, was 124 (135). The number of paid subscriptions to the separate sections of the journal were: Section A 262 (270 for 1998), Section B 211 (213), Section C 154 (163) and Section D 229 (195). The cost of the technical editing office has been divided between the Acta Crystallographica, the Journal of Applied Crystallography, the Journal of Synchrotron Radiation and the International Tables accounts in percentages based on the staff time spent on each publication. The technical editing costs for Acta Crystallographica were CHF 812,952 (6,472 published pages) as compared with CHF 951,380 in 1998 (5,518 pages published). The journal's accounts have also been charged with administration expenses as in previous years as shown in the General Fund.
The Journal of Applied Crystallography account shows a deficit of CHF 47,010, as compared with a deficit of CHF 61,263 in 1998. In 1999, the number of paid subscriptions, including 105 (106 in 1998) personal subscriptions, was 753 (780 in 1998).
The Journal of Synchrotron Radiation account shows a deficit of CHF 165,077 before receiving a transfer of CHF 100,000 from the Acta Crystallographica Fund, as compared with a deficit of CHF 118,134 in 1998 before receiving a transfer of CHF 100,000. In 1999, the number of paid subscriptions, including 119 (137 in 1998) personal subscriptions, was 279 (288 in 1998). The significant reduction in Special Issue costs is a result of the decision to publish Conference Proceedings in the form of camera-ready copy.
The International Tables account shows a deficit of CHF 259,269, as compared with a deficit of CHF 8,788 in 1998. The net sales income was CHF 132,408 in 1999 as compared with CHF 94,193 in 1998. The large deficit in 1999 is a result of significant expenses being incurred in connection with the production of revised editions of the four existing volumes and production costs for the five new volumes. These production costs will continue in 2000 and 2001. In order to recover these costs, it has been essential to increase the prices for the new editions of the existing volumes by 25%. The prices of the new volumes will be set to provide an estimated return of 15% over the whole series over a five-year period.
The Book Fund is credited with the sales of the remaining publications of the Union.
The Newsletter Fund Account received transfers of CHF 25,000 from the General Fund and CHF 50,000 from the Acta Crystallographica Fund in 1999. The cost to the Union of producing the Newsletter in 1999 was CHF 86,232 (CHF 74,059 in 1998).
As mentioned earlier, the income for the President's Fund Account, the Publications and Journals Development Fund Account, the Research and Education Fund Account and the Ewald Fund Account includes interest as well as transfers from other fund accounts. In the Publications and Journals Development Fund Account, the expenses of CHF 397,374 for computer expenses, including the purchase of computing equipment for the Chester office, relate to the technical editing of the journals and software. The programming and development costs are now divided between the General Fund, the Acta Crystallographica Fund, the Journal of Applied Crystallography Fund, the Journal of Synchrotron Radiation Fund and the International Tables Fund. Expenses of a project to develop an SGML implementation for the Union's journals, promotional costs and web input costs are also charged to the Publication and Journals Development Fund Account. From 1999, STAR/CIF costs are charged to this Fund (formerly charged to the General Fund). CHF 82,157 for financial support to young scientists, to enable them to attend scientific meetings sponsored by the Union and CHF 20,226 for the Visiting Professorship Programme were charged to the Research and Education Fund. Part of the costs of these activities is met by funds received under the ICSU/UNESCO grants programme.
We have audited the financial statements on pages 630 to 642 which have been prepared under the accounting policies set out on page 631.
Respective responsibilities of Executive Committee and Auditors
In accordance with the Statutes and By-laws of the International Union of Crystallography, the Executive Committee is responsible for all the financial affairs of the Union and for appointing an external auditor, on the recommendation of the Treasurer, to audit the financial statements. It is our responsibility to form an independent opinion, based on our audit, on those statements and to report our opinion to you.
Basis of opinion
We conducted our audit in accordance with Auditing Standards issued by the Auditing Practices Board. An audit includes examination, on a test basis, of evidence relevant to the amounts and disclosures in the financial statements. It also includes an assessment of the significant estimates and judgements made in the preparation of the financial statements, and of whether the accounting policies are appropriate to the Union's circumstances, consistently applied and adequately disclosed.
We planned and performed our audit so as to obtain all the information and explanations which we considered necessary in order to provide us with sufficient evidence to give reasonable assurance that the financial statements are free from material misstatement, whether caused by fraud or other irregularity or error. In forming our opinion, we also evaluated the overall adequacy of the presentation of information in the financial statements.
In our opinion, the financial statements give a true and fair view of the state of the Union's affairs as at 31 December 1999 and of the result for the year then ended.
Deloitte & Touche
Chartered Accountants and Registered Auditors
8 June 2000
(a) Accounting convention
The financial statements are prepared under the historical cost convention, with the exception of investments which are stated at market value, and in accordance with applicable accounting standards. The particular accounting policies adopted are described below.
(b) Rates of exchange
UNESCO rates of exchange as issued by the ICSU Secretariat are used in the preparation of the financial statements.
Assets and liabilities held in currencies other than Swiss Francs at the balance sheet date are translated into Swiss Francs at the rates operative on that date.
In each of the income and expenditure accounts, transactions in currencies other than Swiss Francs are translated by applying the rates of exchange appropriate to the individual dates of the transactions.
Profits and losses arising on trading transactions from the fluctuations in rates of exchange during the year are divided between the fund accounts with credit balances in direct proportion to those balances at the closing balance sheet date. Profits and losses on investments are allocated to the General Fund. All profits and losses arising from exchange rate fluctuations are taken directly to reserves.
(c) Publication costs
Publication, editorial and administrative expenses of publications are charged in the appropriate income and expenditure account as and when incurred.
Stocks of International Tables are included at cost less provision for slow moving and obsolete items. Stocks of all other publications are not valued for accounts purposes as sales are unpredictable.
(e) Expenditure on premises
Expenditure on renovation and refurbishing of existing leasehold premises is charged against the appropriate income and expenditure accounts in the year in which it is incurred.
( f ) Depreciation
(i) Office equipment is depreciated on the straight line basis at a rate of 20% per annum.
(ii) Office computer equipment is depreciated on a straight basis at a rate of 33% per annum.
(iii) Leasehold property improvements related to new leases are depreciated over the term of the lease.
(g) Investment income
Notional dividend income re-invested in accumulation investment funds is treated as income when declared and added to the accumulated cost of investments. Other dividends are recognized on an accruals basis.
Investments are stated at market value. Changes in market value are taken directly to reserve movements in the General Fund.
(i) Lease costs
Operating lease costs are charged to the income and expenditure account on a straight line basis. Where reduced rents are payable on property in the earlier years of the lease, the total cost for the period to the first rent review date is spread on a straight line basis, and the appropriate creditor balance is maintained.
The assets of the Union are recorded in the financial statements in Swiss Francs but are held in currencies which are considered to be appropriate to the Union's requirements. Transactions in currencies other than Swiss Francs are converted into Swiss Francs at the rate of exchange ruling on the date of the transaction.
The rates of exchange operative at the balance sheet date compared with the Swiss Franc were as follows:
At 31 December 1999, the net assets (CHF 7,660,919) would have had the value of USD 4,817,952 or GBP 3,011,507, respectively, being an increase of USD 468,437 or an increase of GBP 292,801 from the previous year.
As an association incorporated in Switzerland, the Union is exempt from Swiss Federal and Geneva Cantonal tax. Under the terms of the United Kingdom/Switzerland Double Taxation Agreement dated 8 December 1977, investment income arising within the United Kingdom under present circumstances will not be subject to United Kingdom tax.
Other investment income received from countries with which Switzerland has a Double Taxation Agreement is exempt from tax.
At 31 December 1999, the Union had authorized, but not contracted for, sponsorship grants of CHF 73,935 (1998: CHF 24,036).
During the year, the Union continued to participate in an agreement to guarantee the sales of an organization selling a crystallographic database. The Union guarantees to underwrite sales up to CHF 190,000. For sales over this level, the Union receives a percentage of the income.