notes for authors

1. Scientific scope

IUCrJ is a fully open-access peer-reviewed journal from the International Union of Crystallography (IUCr). The journal publishes high-profile articles on all aspects of the sciences and technologies supported by the IUCr via its commissions, including emerging fields where structural results underpin the science reported in the article. Our aim is to make IUCrJ the natural home for high-quality structural science results. Chemists, biologists, physicists and material scientists are actively encouraged to report their structural studies in IUCrJ.

IUCrJ covers five broad areas:

  • biology and medicine;

  • chemistry and crystal engineering;

  • materials and computation;

  • neutron and synchrotron science and technology; and

  • physics and free electron laser science and technology.

IUCrJ is an open-access journal, i.e. free of charge to all readers. The costs of peer review, of journal production, and of online hosting and archiving are met by charging an open-access fee to authors (see §6.5[link]).

2. Categories of contributions

Contributions should conform to the general editorial style of IUCr Journals. Typical articles may be viewed by going to http://www.iucrj.org. Articles should be written with a wide scientific audience in mind.

2.1. Research Papers

Full-length Research Papers describe important original research work. They should not normally exceed seven journal pages (about 7000 words). Abstracts should provide the context of the study, the main findings and the broad significance of the results. These should be typically 250 words but must not exceed 300 words.

2.2. Research Letters

Research Letters report significant findings of immediate interest. They should be typically 4000 words including a fully referenced abstract not exceeding 300 words. The letters can be accompanied by three figures and one table.

2.3. Lead Articles

Lead Articles are authoritative, comprehensive and forward-looking reviews of major areas of research interest. Suggestions for suitable topics and of potential author(s) are welcomed by the Main Editors. The Main Editors will discuss the treatment of the topic, the length of the Article and the delivery date of the manuscript with potential author(s).

2.4. Feature Articles

Feature Articles are focused surveys covering recent advances in an area of current research. They should not aim to be comprehensive, but a brief introduction should provide historical perspective and a brief conclusion should indicate likely future directions. Inclusion of new results is appropriate.

Feature Articles will generally be about ten journal pages (10 000 words). Shorter articles on rapidly evolving areas are also actively encouraged.

2.5. Topical Reviews

Topical Reviews aim to capture the current trend of a field and are expected to be relatively short. Typically they should contain about 6000 words and a maximum of 50 references, with half of those having been published in the last three years. Inclusion of new results, as well as a historical perspective, is appropriate.

2.6. Scientific Commentaries

Scientific Commentaries discuss articles of particular importance for the readership of the journal. Suggestions for suitable topics and of potential author(s) are welcomed by the Main Editors.

3. Submission and handling of articles

3.1. Submission

All submissions should be accompanied by a covering letter that explains the significance of the work reported.

Articles should be submitted at http://www.iucrj.org/m/services/submit.html. Full instructions for submitting an article and details of the files required are given at http://www.iucrj.org/m/services/submitinstructions.html. Authors are encouraged to use the templates available from http://www.iucrj.org/m/services/helpsubmit.html.

The contact author must provide an e-mail address for editorial communications. All authors are encouraged to provide an ORCiD iD during submission.

Authors will also be asked to agree to an open-access licence (see §3.6[link]), and will also be asked to confirm that they can pay the open-access fee, or that they have a payment waiver (see §6.5[link]).

3.2. File format

The source files required for an article are: a single file in Word, OpenOffice or LaTeX format of the text, tables and figures of the article; a high-resolution graphics file (minimum 600 d.p.i.) in TIFF, PostScript, encapsulated PostScript, JPEG or PNG format for each figure and scheme; and files of any supporting information. These should be uploaded as described in the online submission instructions.

3.3. Handling of articles

All contributions will be seen by the Main Editors before peer review. The Main Editors decide whether articles are sent for peer review, or are rejected without further review.

Articles considered suitable for peer review will be assigned to a Co-editor. The Co-editor is responsible for choosing referees and for accepting or rejecting the article. This responsibility includes decisions on the final form of the article and interpretation of these Notes when necessary. Articles will normally be seen by at least two referees before they can be accepted for publication. Further information on the peer-review process can be found at http://journals.iucr.org/m/services/peerreview.html.

Changes to a manuscript requested by a Main Editor, Co-editor or the editorial staff should be received within two months of transmittal to the author, otherwise the submission will be considered as withdrawn. If a manuscript is not acceptable after two revisions it will not be considered further. Any subsequent communication of the material will be treated as a new submission in the editorial process. An article that has been rejected must not be resubmitted to any IUCr Journal unless the reasons given for the rejection have been fully addressed in the revised version.

After initial submission, any revised or new files should be uploaded only in response to a specific request from an editor.

On acceptance, the author will also be asked to pay the open-access fee or provide a waiver. For accepted articles, it is the responsibility of the Managing Editor to prepare the article for publication. This may involve correspondence with the authors and/or the responsible editor in order to resolve ambiguities or to obtain satisfactory figures or tables. The date of acceptance that will appear on the published article is the date on which the Managing Editor receives the last item required. Contact details for the Managing Editor of IUCrJ can be found at http://journals.iucr.org/services/contactus.html.

On rare occasions, an editor may consider that an article is better suited to another IUCr Journal. Any change to the journal of publication will only be made after full discussion with the contact author.

Articles will be checked for plagiarism using the CrossCheck service.

3.4. Author's warranty and ethical considerations

The submission of an article is taken as an implicit guarantee that the work is original, that it is the author(s) own work, that all authors are aware of and concur with the submission, that all workers involved in the study are listed as authors or given proper credit in the acknowledgements, that the manuscript has not already been published (in any language or medium), and that it is not being considered and will not be offered elsewhere while under consideration for IUCrJ. The inclusion of material in an informal publication, e.g. a preprint server or a newsletter, does not preclude publication in IUCrJ.

The co-authors of an article should be all those persons who have made significant scientific contributions to the work reported, including the ideas and their execution, and who share responsibility and accountability for the results. Other contributions should be indicated in the acknowledgements. Changes to the list of authors will normally require the agreement of the editor and all authors.

The IUCr is a member of COPE (Committee on Publication Ethics) and endorses its recommendations, including the Code of Conduct for Editors, which are available at http://www.publicationethics.org/. Important considerations related to publication have been given in the ethical guidelines published in Acc. Chem. Res. (2002), 35, 74–76 and Graf et al. [Int. J. Clin. Pract. (2007), 61 (Suppl. 152), 1–26]. Authors are expected to comply with these guidelines. Further details of the ethical policies of IUCr Journals can be found at http://journals.iucr.org/services/ethicalpublishingpolicy.html.

3.5. Author grievance procedure

An author who believes that an article has been unjustifiably treated by the Co-editor may appeal initially to the Main Editors for a new review and, finally, to the Editor-in-chief of IUCrJ if the author is still aggrieved by the decision. The initial appeal must be made within three months of rejection of the article. The decision of the Editor-in-chief is final.

3.6. Copyright

Authors will not be asked to transfer copyright to the IUCr, but will instead be asked to agree during article submission to an open-access licence. This licence is identical to the Creative Commons Attribution (CC-BY) Licence. Details of author rights can be found at http://journals.iucr.org/services/authorrights.html.

4. Article preparation

4.1. General information

Articles should be clearly and simply written so that they are accessible to as broad a readership as possible. Before preparing articles, authors should consult a current issue of the journal to make themselves familiar with the general format, such as the use of headings, layout of tables and citation of references.

The title of the article should be written to appeal to a wide audience and should include key phrases in the subject area. The use of acronyms or abbreviations should be avoided.

All contributions must be accompanied by an English language Abstract and a one- or two-sentence Synopsis of the main findings of the article for inclusion in the Table of Contents. The Abstract should state as specifically and as quantitatively as possible the principal results obtained. Authors should also supply at least five keywords. These may include synonyms and specific phrases related to the subject of the article.

The Abstract should be suitable for reproduction by abstracting services without change in wording. It should not repeat information given in the title. It should make no reference to tables, diagrams, atom numbers or formulae contained in the article. It should not contain footnotes and should not include the use of `we' or `I'.

4.2. Diagrams and photographs (`figures')

A set of guidelines for preparing figures is available from http://www.iucrj.org/m/services/help/artwork/guide.html. Figures should be prepared using one of the file formats listed in §3.2[link] and should be included in the article at the point that they are first mentioned.

The choice of figures should be optimized to produce the shortest article consistent with clarity. Duplicate presentation of the same information in both tables and figures is to be avoided, as is redundancy with the text. Supplementary figures may be deposited (see §5[link]).

In articles which use powder-profile fitting or refinement (Rietveld) methods, figures that present the experimental and calculated diffraction profiles of the material studied should also contain the difference profile. As primary diffraction data cannot be satisfactorily extracted from such figures, the basic digital diffraction data should be deposited (see §5.4[link]).

4.2.1. Quality

Electronic files in the formats listed in §3.2[link] are essential for high-quality reproduction. The resolution of bitmap graphics should be a minimum of 600 d.p.i.

4.2.2. Size

Diagrams should be as small as possible consistent with legibility. They will normally be sized so that the greatest width including lettering is less than the width of a column in the journal (8.8 cm).

4.2.3. Lettering and symbols

Fine-scale details and lettering must be large enough to be clearly legible (ideally 1.5–3 mm in height) after the whole diagram has been reduced to one column width.

Lettering should be kept to a minimum; grids and shadings should be avoided where they are not required for clarity. Descriptive matter should be placed in the caption.

4.2.4. Numbering

Diagrams should be numbered in a single series in the order in which they are referred to in the text.

4.2.5. Enhanced figures

An online tool for authors to prepare standard and corresponding three-dimensional interactive structural diagrams is available from http://submission.iucr.org/jtkt.

4.3. Tables

Authors submitting in Word should use the Word table editor to prepare tables.

4.3.1. Use of tables

Extensive numerical information is generally most economically presented in tables. Text and diagrams should not be redundant with the tables.

Structure factors, anisotropic displacement parameters, least-squares planes and unrefined H-atom coordinates are usually deposited as electronic files, see §5[link].

4.3.2. Design, numbering and size

Tables should be numbered in a single series of arabic numerals in the order in which they are referred to in the text. They should be provided with a caption.

Tables should be carefully designed to occupy a minimum of space consistent with clarity.

4.4. Video and multimedia content

Multimedia content (e.g. time-lapse sequences, three-dimensional structures) is welcomed. For details of how to prepare enhanced three-dimensional figures, see §4.2.5[link]. The preferred file formats for multi­media are given at http://journals.iucr.org/services/filetypes.html.

4.5. Mathematics and letter symbols

Authors submitting in Word should use the Word equation editor to prepare displayed mathematical equations.

The use of the stop (period) to denote multiplication should be avoided except in scalar products. Generally, no sign is required but, when one is, a multiplication sign (×) should be used.

Scalar variables and non-standard functions should appear in italic type.

Vectors should be in bold type and tensors should be in bold-italic type.

Greek letters should not be spelled out.

Care should be taken not to cause confusion by using the same letter symbol in two different meanings.

Gothic, script or other unusual lettering should be avoided. Another typeface may be substituted if that used by the author is not readily available.

All displayed equations, including those in published Appendices, should be numbered in a single series.

4.6. Funding information

Articles may include a Funding information section. This section aims to help authors comply with the reporting requirements of funders, and includes information on funders and grant/award numbers. Funding information should not be included in the Acknowledgements section. For more information, see http://journals.iucr.org/services/funding.html.

4.7. Nomenclature

4.7.1. Units

The International System of Units (SI) is used except that the ångström (symbol Å, defined as 10−10 m) is generally preferred to the nanometre (nm) or picometre (pm) as the appropriate unit of length. Recommended prefixes of decimal multiples should be used rather than `× 10n'.

4.7.2. Nomenclature of chemical compounds etc

Names of chemical compounds and minerals are not always unambiguous. Authors should therefore quote the chemical formulae, including chemical structural diagrams for organic and metal-organic compounds, of the substances dealt with in their articles.

Chemical formulae and nomenclature should conform to the rules of nomenclature established by the International Union of Pure and Applied Chemistry (IUPAC), the International Union of Biochemistry and Molecular Biology (IUBMB), the International Mineralogical Association (IMA) and other appropriate bodies. As far as possible, the crystallographic nomenclature should correspond to the systematic name.

4.7.3. Crystallographic nomenclature

Authors should follow the general recommendations produced by the IUCr Commission on Crystallographic Nomenclature (see reports at http://www.iucr.org/resources/commissions/crystallographic-nomenclature/).

4.8. References

References to published work must be indicated by giving the authors' names followed immediately by the year of publication, e.g. Neder & Schulz (1998) or (Neder & Schulz, 1998). Where there are three or more authors, the reference in the text should be indicated in the form Smith et al. (1998) or (Smith et al., 1998) etc.

In the reference list, entries should be arranged alphabetically and conform with the following style:

Cowley, J. M. (1993). Editor. Electron Diffraction Techniques. Oxford University Press.

CRC Handbook of Chemistry and Physics (1983). 64th ed., edited by R. C. Weast, p. D-46. Boca Raton: CRC Press.

Cruickshank, D. W. J. (1998). Acta Cryst. A54, 687–696.

Ferguson, G., Schwan, A. L., Kalin, M. L. & Snelgrove, J. L. (1997). Acta Cryst. C53, IUC9700009.

Götz, D., Herres, N., Diehl, R. & Klapper, H. (2017). In preparation.

Khoshouei, M., Radjainia, M., Baumeister, W. & Danev, R. (2016). bioRxiv, https://doi.org/10.1101/087841.

Schowalter, M., Müller, K. & Rosenauer, A. (2012). Acta Cryst. A68, doi:10.1107/S0108767311037779.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.

Shmueli, U. & Weiss, G. H. (1985). Structure and Statistics in Crystallography, edited by A. J. C. Wilson, pp. 53–66. Guilderland: Academic Press.

Smith, J. M. (2004). Personal communication.

Wall, M. E. (2015). arXiv:1511.07811.

Zhou, P. F. (1993). PhD thesis, McMaster University, Hamilton, Ontario, Canada.

Note that all authors and inclusive page numbers must be given.

Identification of individual structures in the article by use of database reference (identification) codes should be accompanied by a full citation of the original literature in the reference list. Citations in the supporting information should also appear in the main body of the article or be given in a related literature section.

4.9. Crystal structure determinations

Authors of articles that report the results of crystal structure determinations of small molecules or materials must supply data as a single electronic file in CIF format. Structure factor data in CIF format are also required.

5. Supporting information

In order that others can reproduce, verify and build on the work published in IUCr Journals, authors are expected to make supporting information freely available.

5.1. Purpose and scope

Supporting information (such as experimental data, additional figures and multimedia content) that may be of use or interest to some readers but does not form part of the article itself will be made available from the journal web site. Arrangements have also been made for such information to be deposited, where appropriate, with relevant databases. In some cases, e.g. large raw data sets, the journal might not host the data but will provide links if DOIs are available for the data.

5.2. Format of supporting information

All material for deposition with IUCrJ should be supplied in one of the formats described at http://journals.iucr.org/services/filetypes.html.

Structural information (for small-molecule structures) should be supplied in CIF format; structure factors should be supplied as .fcf files.

Authors are encouraged to submit chemical connectivity (MOL, CML, CHM, SMI) files of reported structures with their articles. These files will be made available as part of the supporting information for each article and will be used to provide InChI (International Chemical Identifier) keys for the article, making the structures easier to find in the chemical literature.

5.3. Macromolecular structures

Authors should follow the deposition recommendations of the IUCr Commission on Biological Macromolecules [Acta Cryst. (2000). D56, 2]. For all structural studies of macromolecules, coordinates and the related experimental data (structure-factor amplitudes/intensities and/or NMR restraints) must be deposited at a member site of the Worldwide Protein Data Bank (http://www.wwpdb.org/) if a total molecular structure has been reported. Authors must deposit their data with the wwPDB in advance of submission to the journal and provide a wwPDB validation report on submission. Authors must supply the wwPDB reference codes before the article can be published and the data must be released upon publication.

Authors are encouraged to make arrangements for the diffraction data images for their structure to be archived. The journal will provide links to such data (see §5.1[link]).

5.4. Powder diffraction data

Authors of powder diffraction articles should consult the notes provided at http://journals.iucr.org/services/cif/powder.html. For articles that present the results of powder diffraction profile fitting or refinement (Rietveld) methods, the primary diffraction data, i.e. the numerical intensity of each measured point on the profile as a function of scattering angle, should be deposited.

6. Author information and services

An author services page is available at http://www.iucrj.org/m/services/authorservices.html.

6.1. Author tools

A number of tools are available to help with the preparation of articles.

Word, OpenOffice and LaTeX templates can be downloaded from the author services page.

Table tools within the Word template may be used to prepare tables of experimental details and geometric parameters suitable for inclusion in an article.

A toolkit for preparing enhanced figures is available at http://submission.iucr.org/jtkt.

For structural articles, CIFs can be checked using the checkCIF/PLATON service at http://checkcif.iucr.org and edited using publCIF, available from http://publcif.iucr.org.

6.2. Status information

Authors may obtain information about the current status of their articles at http://journals.iucr.org/services/status.html.

6.3. Proofs

Proofs will be provided electronically in portable document format (pdf). The contact author will be notified by e-mail when the proofs are ready for downloading.

6.4. Reprints

After publication, the contact author will be able to download an electronic reprint of the published article, free of charge. Authors will also be able to order printed reprints at the proof stage.

6.5. Open access

IUCrJ is an open-access journal. The costs of peer review, of journal production, and of online hosting and archiving are met by charging an open-access fee to authors.

Authors will be asked to pay an open-access fee upon acceptance of their article for publication. Authors from developing countries may apply for their open-access fees to be waived. Waiver requests must be made before submission of an article to the journal.

Discounts are available for advance payment of open-access fees. Full details of the open-access arrangements for IUCrJ are available at http://www.iucrj.org/m/services/openaccess.html.

6.6. Publicising your article

There are many ways in which the IUCr promotes and raises awareness of articles published in its journals. More information on this and suggestions on how to publicise your articles can be found at http://journals.iucr.org/m/services/articlepublicity.html.

6.7. Online availability

IUCrJ is available on the web via http://www.iucrj.org and Crystallography Journals Online at http://journals.iucr.org/.

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