Open Meeting of the Commission on International Tables

Saturday 9 August 2014, 12.15-13.45, XXIII IUCr Congress, Montreal

Carol Brock gave an overview of the International Tables series. Her recent
article in the IUCr Newsletter has been reprinted as a promotional leaflet.

Mois Aroyo outlined the new features in the forthcoming 6th edition of Volume
A. The seven chapters of the introductory part of the volume are all new, and
will be used as the basis for the next edition of the Brief Teaching Edition.  
The layout of the space-group tables has been simplified, as the sub- and
super-group data are now available in Volume A1, and there are new
general-position diagrams for the cubic space groups. Several of the chapters
on advanced topics on space-group symmetry have been revised, and a new
chapter on magnetic subperiodic groups and magnetic space groups will be
included.

The possibility of being able to visualize the space groups in three
dimensions was discussed and Mois explained that he is working with a number
of people on this idea for the online edition.

Gervais Chapuis described his plans for updating Volume B for the next
edition. He feels that the present chapter on Fourier transforms needs to be
updated to include fast Fourier transforms, and that the
structure-determination sections should include dual-space methods, charge
flipping and the VLD algorithm. Precession electron diffraction should also
be covered.

Richard Welberry explained that in addition to revised and updated versions of
existing articles, he plans to include a number of new articles in the next
edition of Volume C, covering: XFELS; new developments in synchrotron
radiation; new developments in X-ray, neutron and electron detection; atom
probe microscopy; dual-space methods; phasing of Fraunhofer diffraction
patterns; the bond-valence sum technique; molecular modelling and
visualization; methods for structure prediction; and high-pressure (and other
non-ambient) crystallography. He has approached a number of potential authors.
Care will be taken to ensure that there is not too much overlap with the new
Volume H on powder diffraction. Richard noted that any older material that is
not included in the new edition would still be available online.

Nicola Ashcroft announced that the second edition of Volume D, which was made
available online in 2013, has now gone to press. Andre Authier was warmly
thanked in his absence for all his work as Editor of this volume.

Danny Litvin noted that now that standards for Seitz symbols had been agreed
by the Commission on Nomenclature, the symbols used in Volume E would need to
be brought into line with the new conventions. This is likely to be done in
the online version of Volume E first, as a new print edition is not expected
for some time.

Michael Rossmann noted that an increasing amount of work on biological
structures is being carried out by electron microscopy, and any future edition
of Volume F should reflect this.

Brian McMahon announced the next edition of Volume G will cover the new DDL:
DDLm. This will allow inclusion of special characters in CIF, better
representation of mathematics, and definition of methods (i.e. relationships
between data items). Brian reported that the Commission on Magnetic
Structures are working on a magnetic CIF dictionary and are being encouraged
to write this in DDLm.

Jim Kaduk provided an overview of the new Volume H on powder diffraction. It is in an advanced state of preparation with most of the 55 chapters in
hand and many of these are now ready for typesetting. The volume will have 7
parts: an introduction; instrumentation and sample preparation; methodology;
structure determination; defects, texture, microstructure and fibres;
software; and applications.

Chris Chantler described plans for the new Volume I on XAS. This aim is for
this to be a stand-alone volume, but it will necessarily have some overlap
with Volume C, and possibly also Volumes H and F.

The possibility of a volume on magnetic crystallography was discussed, but
the Commission on Magnetic Structures thought that no real progress on such a
volume would be possible for several years.

Carol Brock noted that Danny's ebook 'Magnetic Group Tables – 1-, 2- and
3-Dimensional Magnetic Subperiodic Groups and Magnetic Space Groups' was now
available on the IUCr website and could be counted as one of the major
achievements of the triennium.
 

Open Meeting of the Commission on International Tables

Thursday 25 August 2011, 12.50-15.00, XXII IUCr Congress, Madrid

The new Editor-in-Chief of International Tables for Crystallography, Carol Brock, opened the meeting by giving an overview of the work of the commission and the volumes in the series.

Mois Aroyo provided an update on progress with a symmetry database for the online edition of International Tables, and progress towards the forthcoming sixth editions of Volume A and the Brief Teaching Edition of Volume A.

Mois explained that symmetry database is a web-based server that provides more extensive symmetry data than are available in Volumes A and A1 of International Tables. The user can specify their own settings and retrieve data on the general position, generators, Wyckoff positions, maximal subgroups, series of isomorphic subgroups and minimal supergroups. In the future it is planned to include data on general group-subgroup relations, asymmetric units, normalizers and reflection conditions.

Mois explained that Parts 2 and 3 of the sixth edition of Volume A are now virtually complete. The data on maximal subgroups, which are now in Volume A1, will be omitted from the sixth edition of Volume A, leading to a reduction of around 150 pages.

Part 1 of Volume A will then be used as the basis for the Brief Teaching Edition, and will be supplemented by an introduction to the subgroup tables in Volume A1 and examples of applications. Subperiodic groups, magnetic groups and the symmetry database could also be introduced.

Theo Hahn stressed that the Brief Teaching Edition should be cheap (ideally less that USD 30) to ensure that it remains accessible to students.

Richard Welberry gave an update on his work so far on the fourth edition of Volume C. He felt that some of the older articles may not be worth keeping, and new areas need to be covered. Several authors of existing articles have already revised their articles for the new edition. Richard stressed that suggestions for new content were welcome.

Laurence Marks mentioned that the Commission on Electron Crystallography had provided Richard with suggestions for how the relevant articles in Volume C could be updated.

Danny Litvin provided an overview of the second edition of Volume E, which was published in 2010, and described the inclusion of Seitz symbols in the new edition.

Carol Brock also noted that discussions were underway with a number of people about how magnetic space groups might best be published. She specifically mentioned the tabulation of Danny Litvin, which includes attractive hand-drawn diagrams.

Nicola Ashcroft stated that the second edition of Volume F was due to go to press by the end of September.

Henk Schenk explained that the new Volume H on powder diffraction was at the planning stage and a list of possible authors was being drawn up. Henk noted that aim was to publish the volume in time for the International Year of Crystallography in 2013.

Carol Brock stressed that thorough review of all the articles in International Tables was essential. She also felt that as there are many powder diffractionists with only a limited knowledge of crystallography, Volume H will need to be suitable for both experts and non-experts. Henk agreed that it will need to cater for a range of levels of experience.

Chris Chantler mentioned plans for a new volume, Volume I, on EXAFS. Isabella Ascone has discussed this with the EXAFS Commission and together they will draw up a list of potential editors, with the aim of submitting a formal proposal for the volume by the end of the year.