(IUCr) Report of the Executive Committee for 1999

Volume 56
Part 6
Pages 609-642
November 2000

Report of the Executive Committee for 1999

Keywords: Executive Committee Report.

1. Eighteenth General Assembly and International Congress of Crystallography

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.

2. Other meetings

In conjunction with the Congress mentioned above, several satellite meetings were held, namely:

IUCr Satellite Meeting on Synchrotron Radiation, Daresbury, UK, 1-3 August.
IUCr Satellite Meeting on Structural and Dynamical Aspects of Molecular and Ionic Solids Using Neutrons, Oxford, UK, 1-4 August.
Crystallographic Computing School, Cambridge, UK, 14-20 August.

Other meetings held in 1999 and sponsored by the Union were:

BCA/CCG Seventh Intensive Course in X-ray Structure Analysis, Durham, UK, 8-15 April.
School on Data Mining in Crystallography, Erice, Italy, 12-20 May.
School on Crystal Engineering: From Molecules and Crystals to Materials, Erice, Italy, 12-23 May.
XI International Conference on Small-Angle Scattering, Upton, New York, USA, 17-20 May.

3. Executive Committee

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).

4. Publications

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.

5. Adhering Bodies

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.

6. Work of the Commissions

6.1. Commission on Journals

6.1.1. Overview

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.

Table 1
Survey of the contents of IUCr journals

Acta Crystallographica

						Full Articles^#						Short Communications⁺
Vol.	Year	Number of pages		Number of papers		Number			Average length			Number		Average length
A51	1995	952	$[ \Bigg\}]$ 5888	125	$[\Bigg\}]$ 1494	111	$[\Big\}]$	$[\Bigg\}]$ 376	8.3	$[\Big\}]$	$[\Bigg\}]$ 8.1	14	$[\Bigg\}]$ 31	1.6	$[\Bigg\}]$ 1.8
B51		1104		133		128	$[\Big\}]$		8.4	$[\Big\}]$		5		2.4
C51		2726		1091		1087			2.5			4		0.5
D51		1106		145		137	}		7.6	}		8		2.6

A52^§	1996	1010	$[\Bigg\}]$ 6596	96	$[\Bigg\}]$ 1702	85	$[\Big\}]$	$[\Bigg\}]$ 320	10.4	$[\Big\}]$	$[\Bigg\}]$ 9.1	11	$[\Bigg\}]$ 98	1.8	$[\Bigg\}]$ 2.5
B52		1078		130		126	$[\Big\}]$		8.3	$[\Big\}]$		4		1.9
C52		3262		1289		1284			2.5			5		0.5
D52		1246		187		109	}		9.1	}		78		2.8

A53	1997	863	$[\Bigg\}]$ 4733	86	$[\Bigg\}]$ 1201	76	$[\Big\}]$	$[\Bigg\}]$ 273	10.7	$[\Big\}]$	$[\Bigg\}]$ 9.1	10	$[\Bigg\}]$ 59	1.8	$[\Bigg\}]$ 2.7
B53		1045		113		111	$[\Big\}]$		9.0	$[\Big\}]$		2		4.5
C53		2004		872		869			2.3			3		1.0
D53		821		130		86	}		7.7	}		44		2.9

A54	1998	1049	$[\Bigg\}]$ 5518	113	$[\Bigg\}]$ 1332	103	$[\Big\}]$	$[\Bigg\}]$ 419	9.7	$[\Big\}]$	$[\Bigg\}]$ 9.1	10	$[\Bigg\}]$ 59	1.7	$[\Bigg\}]$ 2.6
B54		943		106		103	$[\Big\}]$		8.8	$[\Big\}]$		3		2.3
C54		2026		884		874			3.1			10		1.2
D54		1500		229		213	}		6.3	}		26		3.5

A55	1999	1073	$[\Bigg\}]$ 6472	122	$[\Bigg\}]$ 1571	99	$[\Big\}]$	$[\Bigg\}]$ 567	9.7	$[\Big\}]$	$[\Bigg\}]$ 7.0	23	$[\Bigg\}]$ 80	4.3	$[\Bigg\}]$ 3.2
B55		1128		126		113	$[\Big\}]$		9.6	$[\Big\}]$		13		1.6
C55		2192		929		924			2.4			5		4.4
D55		2079		394		394	}		5.4	}		39		3.1

Journal of Applied Crystallography

				Full Articles		Short Communications^##		Short items⁺⁺
Vol.	Year	Number of pages	Number of papers	Number	Average length	Number	Average length	Number	Average length
28	1995	860	144	95	7.2	31	4.0	18	1.8
29	1996	759	131	84	7.5	27	3.0	20	2.3
30	1997	1191	209	162	6.2	32	3.4	15	1.2
31	1998	988	162	104	7.7	33	3.4	25	2.2
32	1999	1208	192	126	7.9	28	4.5	38	1.9

Journal of Synchrotron Radiation

				Full Articles		Short Communications		Short items⁺⁺
Vol.	Year	Number of pages	Number of papers	Number	Average length	Number	Average length	Number	Average length
2	1995	319	50	47	5.9	3	1.7	0	0
3	1996	326	45	43	6.9	2	3.5	0	0
4	1997	405	51	49	7.6	2	2.5	0	0
5	1998	1431	371	86^§§	6.0	285^§§	3.0	0	0
6	1999	1209^###	69	57	8.1	2	2.0	10	2.2

^#Numbered pages excluding contents pages. Indexes are also excluded for Section C.
⁺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).

6.1.2. Acta Crystallographica Section A (A. Authier, Editor)

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.

6.1.3. Acta Crystallographica Section B (F. H. Allen, Editor)

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.

6.1.4. Acta Crystallographica Section C (G. Ferguson, Editor)

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.

6.1.5. Acta Crystallographica Section D (J. P. Glusker, Editor)

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.

6.1.6. Journal of Applied Crystallography (G. Kostorz, Editor)

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.

6.1.7. Journal of Synchrotron Radiation (S. S. Hasnain, J. R. Helliwell, H. Kamitsubo, Editors)

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

6.2. Commission on International Tables

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.]

6.2.1. Volume A. Space-Group Symmetry; Editor Th. Hahn

The revisions of all text sections for the Fifth Edition of Volume A were completed in December 1999. The L^AT_EX 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.

6.2.2. Volume B. Reciprocal Space; Editor U. Shmueli

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.

6.2.3. Volume C. Mathematical, Physical and Chemical Tables; Editor E. Prince

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.

6.2.4. Volume D. Physical Properties of Crystals; Editor A. Authier

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.

6.2.5. Volume E. Subperiodic Groups; Editors V. Kopsky and D. B. Litvin

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.

6.2.6. Volume F. Macromolecular Crystallography; Editors M. G. Rossmann and E. A. Arnold

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.

6.2.7. Volume G. Crystallographic Information; Editors B. McMahon and S. R. Hall

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.

Contents:

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.

6.2.8. Volume A1. Maximal Subgroups of Space and Plane Groups; Editor H. Wondratschek

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

6.3. Commission on Aperiodic Crystals

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

6.4. Commission on Biological Macromolecules

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>

6.5. Commission on Charge, Spin and Momentum Densities

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 ).

6.5.1. Meetings

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.

6.5.2. Conferences

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.

6.5.3. Projects

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

6.6. Commission on Crystal Growth and Characterization of Materials

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

6.7. Commission on Crystallographic Computing

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

6.8. Commission on Crystallographic Nomenclature

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

6.9. Commission on Crystallographic Teaching

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

6.10. Commission on Electron Diffraction

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

6.11. Commission on High Pressure

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

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