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Journal logoIUCrDATA
ISSN: 2414-3146

The birth of IUCrData

aDepartment of Chemistry, University of Aberdeen, Meston Walk, Aberdeen AB24 3UE, Scotland, bDepartment of Chemistry, University of Otago, PO Box 56, Dunedin, New Zealand, cInstitute of Physics, University of Neuchâtel, Rue Emile-Argand 11, CH-2000 Neuchâtel, Switzerland, dCentre for Chemical Crystallography, Faculty of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia, eChemistry Department, KU Leuven, Celestijnenlaan 200F, B-3001, Leuven (Heverlee), Belgium, and fInstitute for Chemical Technologies and Analytics, Division of Structural Chemistry, Vienna University of Technology, Getreidemarkt 9/164-SC, A-1060 Vienna, Austria

The International Union of Crystallography is delighted to announce the launch of a new open-access data publication, IUCrData. This innovative publication aims to provide short descriptions of crystallographic datasets and datasets from related scientific disciplines.

The first phase of this venture will provide a new home for the Data Reports previously published in Acta Crystallographica Section E: Crystallographic Communications. The Data Reports will provide authors with a vehicle to publish brief, peer-reviewed reports on individual crystal structures with a rapid publication turnaround and the ready availability of results guaranteed by an open-access publication. Individual data articles will be deliberately short and to the point. They will provide a mechanism to rapidly publish structures that might otherwise not be available to the scientific community, as well as ensuring that peer-reviewed information on uniquely determined structures is readily accessible. In the new data publication, reports of previously published structures will be considered when clear differences in data quality, consideration of packing or different data-collection conditions, such as temperature or radiation source, are involved.

To ensure continuity in the transitional phase, the current Main Editors of Acta Crystallographica Section E will also serve as Main Editors on IUCrData, along with former Acta E Main Editor, Jim Simpson. We are pleased that 19 current and recently retired Co-editors of Acta E have agreed to join the editorial team, bringing a wealth of experience to IUCrData.

Data Reports in IUCrData will comprise the following components:

(i) A one or two sentence Synopsis.

(ii) A short Abstract (100–150 words).

(iii) A Structure description section (CIF dataname _publ_manuscript_text) containing comments about the structure. Overlap between this section and the Abstract will be kept to a minimum. Together they will include: a brief description of the molecule with salient features; a brief summary of the packing features; a related structure or structures for comparison; and a short statement of the relevance of the molecule and/or chemical background to the study.

(iv) A chemical scheme and an ORTEP-style plot of the molecular structure (a polyhedral plot for inorganic compounds).

(v) If packing features are discussed, a packing plot together with a hydrogen-bond table.

(vi) A packing plot for all polymeric compounds (coordination polymers and inorganics).

(vii) A synthesis and crystallization section.

(viii) Tabular structural data.

(viii) References – these will be kept to a minimum and, in particular, self-referrals will be kept to an absolute minimum.

(ix) A refinement section will only be needed if there are unusual features to the refinement, such as disorder, use of SQUEEZE or omission of reflections.

A key characteristic of the new Data Reports will be the brevity of the discussion. The metric data and plots will appear in the main body of the publication and will provide the bulk of the information. Readers will be able to access to the complete diffraction data, the submitted CIF and the full checking output.

Data Reports are easy to prepare using the IUCr's publCIF software which can be downloaded free of charge from //publcif.iucr.org . To submit to IUCrData, simply upload your CIF file (processed and validated with publCIF and containing the text and the structural data) together with the structure factors (if not embedded in the CIF) and graphics files in the usual way via the IUCrData website: http://iucrdata.iucr.org/x/services/submit.html .

We are grateful to all who have contributed to the successful birth of this latest addition to the IUCr family of publications. We look forward to the growth of IUCrData and to a successful first year of publication in 2016!

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