journal menunotes for authors
1. Scientific scope
Acta Crystallographica Section C: Structural Chemistry publishes science with structural content, in particular, important results relating to the chemical sciences. Structural Chemistry is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures.
These results may have been obtained by crystallographic techniques, such as electron, powder and X-ray diffraction, or by other techniques, including but not limited to spectroscopic and computational studies. Articles may report important new structural information on any type of chemical species, including polymorphs, coordination polymers, inorganics and minerals, liquid crystals, nanostructures, pharmaceutical compounds and natural products. The journal also publishes knowledge-based discovery studies, using available data to identify novel connections or solutions via computational methods and data analysis techniques.
We welcome articles that integrate both theoretical and experimental approaches. These studies should aim to connect the structural observations with the properties, activity and reactivity of the molecule being investigated. Authors are encouraged to discuss the significance and implications of the compounds studied. We also encourage the submission of short best-practice articles reviewing any aspect of crystallography or the interpretation of structural results.
Submissions can be in WORD format, with accompanying CIF data if appropriate, and publication is free. Authors can publish open access without direct charge if their institution is part of a transformative arrangement.
2. Categories of contributions
Contributions should conform to the general editorial style of the journal. Typical articles may be viewed by going to https://journals.iucr.org/c/issues/sample/. Articles should be written with a wide structural chemistry audience in mind.
2.1. Research Papers
Full-length Research Papers describe important original research work. They should not normally exceed ten journal pages (about 10 000 words).
2.2. 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 Section Editors. The Section Editors will discuss the treatment of the topic, the length and the delivery date of the article with invited author(s).
2.3. Feature Articles
Feature Articles are focused surveys covering recent advances in an area of current research. A brief introduction should provide historical perspective and a brief conclusion should indicate likely future directions. Inclusion of relevant new results is appropriate.
Feature Articles will be about ten journal pages (10 000 words). Shorter articles on rapidly evolving areas are also encouraged.
2.4. 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.
2.5. Letters to the editor
These may deal with non-technical aspects of crystallography, its role, its propagation, the proper function of its Societies etc., or may make a technical observation or scientific comment that would usefully be brought to a wider audience. They can also be used as a means of post-publication discussion. Letters should be submitted to the Section Editors.
2.6. Scientific Comment
Comments of general scientific interest to the readership are welcomed. These should not normally exceed two journal pages.
2.7. 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 Section Editors.
2.8. Special issues
Acta Crystallographica Section C publishes focused special sections and issues devoted to all areas of structural chemistry. For more information contact the Section Editors.
3. Submission and handling of articles
3.1. Submission
Articles should be submitted at https://journals.iucr.org/c/services/submit.html. Full instructions for submitting an article and details of the files required are given at https://journals.iucr.org/c/services/submitinstructions.html. Authors are encouraged to use the templates available from https://journals.iucr.org/c/services/authorservices.html.
For structural articles, appropriate supporting information for each structure reported should be provided during submission (see Section 6![[link]](../../../../../../logos/arrows/c_arr.gif)
).
During the submission procedure, if needed, authors can submit additional electronic files; these include a chemical scheme (see Section 4.6.5), figures (see Section 4.6.6) and structure factors (see Section 5.4) or powder diffraction data (see Section 5.5).
A single author (the submitting author) should handle the submission of the article and be the contact for any editorial questions during the review and publication processes. The submitting author should provide an e-mail address. The published article may have one or more authors (correspondence authors) who are responsible for communications after publication and are marked with an asterisk in the published article. All authors are strongly encouraged to provide an ORCiD iD during submission.
Submissions should be accompanied by a covering letter that explains the significance of the work reported. During submission authors will be encouraged to provide a tweet about their article for use on publication; Twitter (rebranded as "X") handles for departments, institutions etc. will also be requested.
3.2. File format
The source files required for an article include: a single file in Word or OpenDocument format of the text, tables and figures of the article; a CIF containing the technical and numerical details of the structure(s), and the text if not included in the Word or OpenDocument file; and a high-resolution graphics file (minimum 600 d.p.i.) in TIFF, PostScript, encapsulated PostScript, JPEG or PNG format for each figure and scheme. Supporting information should be provided in one of the formats listed at https://journals.iucr.org/services/filetypes.html. Files should be uploaded as described in the online submission instructions.
3.3. Handling of articles
Each article is handled by an editor (Co-editor or Section Editor) chosen by the author from a list of those available at the time of submission. Authors should choose an editor whose area of expertise most closely matches the subject of the article. Details of the current Editorial Board can be found at https://journals.iucr.org/c/services/editors.html.
All contributions will be seen by referees (normally two) before they can be accepted for publication. The editor to whom the article is assigned 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. The Co-editor may request revisions to the article (e.g. to the title and abstract) before peer review. Further information on the peer review process can be found at https://journals.iucr.org/c/services/peerreview.html.
Changes to an article requested by the Section Editors, Co-editor or the editorial staff should be received within one month of transmittal to the author, otherwise the submission will be considered as withdrawn. If an article is not acceptable after two rounds of major revision 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 should 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.
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 Section C can be found at https://journals.iucr.org/services/contactus.html.
Articles may be checked for plagiarism using the Crossref Similarity Check service.
3.4. Transfer of articles
On rare occasions, editors may suggest the transfer of an article to another IUCr Journal, if the article appears to be more suited to the other journal. The transfer process is rapid, as articles can be seamlessly transferred from one journal to another together with the corresponding reviews. The editor of the new journal will often make a decision based on the existing reviews, but will sometimes invite additional reviewers. Note that any change to the journal of publication will only be made after full discussion with the submitting author.
3.5. 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 article 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 Section C. Authors should avoid multiple or redundant publication (where essentially the same research is published in more than one journal). The prior inclusion of material in an informal publication, e.g. a preprint server, is welcomed by IUCr Journals.
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. If diffraction data collection was not carried out by one of the authors, or in the laboratory of one of the authors, details of who collected the data and where the data collection was carried out should be provided. 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 https://www.publicationethics.org/. For more information about the ethical considerations related to publication, see the IUCr's ethical publishing policy.
Authors publishing in the journal may be asked to review articles submitted to the journal.
3.6. AI tools
Authors may make use of AI tools in preparing their articles. However, such tools may not be listed as an author, as they cannot be held accountable for the work. All co-authors of the text should carefully check for any errors introduced through the use of an AI tool. Authors who have employed an AI tool should document this use in the methods or acknowledgements sections.
3.7. Author grievance procedure
An author who believes that an article has been unjustifiably treated by the Co-editor may appeal initially to the Section Editors for a new review and, finally, to the Editor-in-chief of IUCr Journals if still aggrieved by the decision. The initial appeal should be made within three months of rejection of the article. The decision of the Editor-in-chief is final.
3.8. Licencing
Except as required otherwise by national laws, an author will be required to agree to either a licence to publish or an open-access licence (see Section 3.9) before a manuscript can be accepted. Details of author rights can be found at https://journals.iucr.org/services/authorrights.html.
3.9. Open access
Authors are given the opportunity to make their articles open access. Authors of open-access articles will not be asked to transfer copyright to the IUCr, but will instead be asked to agree to an open-access licence. This licence is identical to the Creative Commons Attribution (CC-BY) Licence. Further details can be found at https://journals.iucr.org/c/services/openaccess.html.
3.10. Publication fees
There are no fees for colour figures or electronic reprints. If authors require open access there is a charge and for some authors this may be covered by a transformative deal with their institution. Full details will be given at the proof stage or see https://journals.iucr.org/c/services/openaccess.html.
4. Article preparation
4.1. Guidelines
Guidelines for the preparation of your article for submission and tools to help you do this, details of what to do about supporting information, and utilities to track the status of your article once it has been accepted and is in production are available from the online author help pages.
For those contributions reporting crystal structures or refinement strategies, a CIF containing at least the technical and numerical details of the structure(s) is required. The text of an article may be included in the CIF or provided as a separate Word document.
Authors preparing articles in Word format should use the templates available from https://journals.iucr.org/services/wordstyle.html, where full instructions are given.
For CIF submissions, a free editor, publCIF, may be obtained from https://publcif.iucr.org. A preview of the CIF may be generated using the printCIF service or by using publCIF.
The Section Editors, Co-editors and Editorial Office staff are also available to assist authors with any technical matters.
4.2. 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. A sample issue is available at https://journals.iucr.org/c/issues/sample/.
The title of the article should be written to appeal to a wide audience and should include key phrases in the subject area. The most effective titles are generally no more than 10–12 words in length. The use of acronyms or abbreviations should be avoided.
All contributions should 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 contents pages. Authors should also supply at least five carefully selected keywords. These may include synonyms and specific phrases related to the subject of the article.
The Abstract should state as specifically and as quantitatively as possible the principal results obtained and their broad significance. For Research Papers, Lead Articles or Feature Articles, the Abstract should be around 250 words. For shorter contributions 150 words should suffice. The Abstract should be suitable for reproduction by abstracting services without a change in wording. 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'.
4.3. Quality of writing
It is important that articles are well written and grammatically correct. If the Co-editor concludes that language problems would place an undue burden on the referees, the article may be returned to the authors without review. Details of language-editing services can be found at https://journals.iucr.org/services/languageservices.html.
4.4. Introduction and discussion
The chemical context should be outlined in an introductory paragraph that provides the background of the study and the scientific rationale for conducting the work. The origins of any compound(s) reported and their relationship to earlier research should be mentioned along with any relevant citations to related literature.
The discussion may include a description of the science and the outcomes that were enabled by the study, and an analysis of how the structural observations help the understanding of a chemical, physical or structural question being investigated. Interesting and novel aspects of reported structures can be described; this might include a description of the coordination geometry, the connectivity within an extended structure, the supramolecular or intermolecular architecture of a structure, details of any unusual features, such as disorder and twinning, or any determination of the absolute structure etc. A detailed comparison with any closely related published results is encouraged. The discussion of any structure(s) should enhance the observations with a deeper analysis. For example, a description of the dimensionality and motifs present in a hydrogen-bonding network is more informative than just stating that hydrogen bonding exists. A report that mostly describes just the metrics of a crystal structure determination without discussing the analysis in a broader scientific context may be more suitable for publication in Acta Crystallographica Section E.
4.5. Experimental data
The descriptions of the preparation of samples should give sufficient information on the isolation or synthesis of the compound, crystal preparation (method, solvents and their ratios) and identification (e.g. melting points, optical rotation) to reproduce the experiment. Previously reported syntheses, isolation procedures or spectroscopic data need only be cited.
For Word submissions reporting crystal structures, a table of experimental data may be prepared using the table tools within the Word template.
For CIF submissions, experimental data are extracted and tabulated automatically from the submitted results file (CIF). During tabulation, some numerical items may be formatted with a revised number of decimal places to conform to a consistent style for the journal.
Descriptions of refinements should adequately document any nonroutine procedures (e.g. twinning, disorder or excluded solvent) so that the experiments or refinement strategies can be understood.
It is recommended that authors use the latest version of refinement software whenever feasible. Authors should include copies of their refinement instructions file(s) and input reflection data file(s), where available, in the submitted CIF (more details can be found at https://journals.iucr.org/c/services/authorchecklist.html). Co-editors may request any additional experimental data or material they feel necessary to complete a full review of the article.
4.6. Diagrams and photographs (`figures')
A set of guidelines for preparing figures is available from https://journals.iucr.org/c/services/help/artwork/guide.html. High-resolution figures should be submitted in one of the file formats listed in Section 3.2. To aid reviewing, figures and their corresponding captions should also 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 figures and tables is to be avoided, as is redundancy with the text. Supplementary figures may be deposited (see Section 6).
An image should be provided which summarizes the message of the paper, and can be used as a graphical abstract or thumbnail on the contents pages and the first page of the article.
4.6.1. Quality
Electronic files in the formats listed in Section 3.2 are essential for high-quality reproduction. The resolution of bitmap graphics should be a minimum of 600 d.p.i.
4.6.2. 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).
4.6.3. Lettering and symbols
Fine-scale details and lettering should 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 to improve clarity. Descriptive matter should be placed in the caption.
The labels for symmetry-related atoms in displacement ellipsoid plots should contain additional symbols or letters to depict the symmetry operation (e.g. C5i is preferred, but C5#, C5A or similar may be used) and the figure caption should define the corresponding symmetry operations. The atom labels should not be unduly obscured by other lines in the diagram.
A scale bar should be included on images that contain crystals.
4.6.4. Numbering and captions
Diagrams should be numbered in a single series in the order in which they are referred to in the text. Each figure should be accompanied by a caption.
4.6.5. Chemical scheme
A chemical structure diagram (typical examples are shown below) should be included for crystal structure reports of all but noncovalent inorganic structures. Authors are required to submit such diagrams electronically in one of the formats listed in Section 3.2. The diagram should show all species present in the structure, including counter-ions and solvent molecules in their correct proportions. For polymeric structures, the connectivity to the next repeat units should be indicated. Any relative or absolute stereochemistry should be shown.
![[Scheme 1]](me0520scheme1.gif)
![[Scheme 2]](me0520scheme2.gif)
Authors are also encouraged to submit chemical connectivity (MOL, CML, CHM, SMI) files of reported structures with their articles; these can often be generated by the software used to generate the scheme. 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.
4.6.6. Diagrams to be included in the publication
Carefully prepared diagrams can convey a wealth of information to the reader, so paying close attention to these is beneficial. For example, a well-presented displacement ellipsoid plot of a molecular compound will clearly show the stereochemistry and any unusual atomic displacements or disorder.
For articles reporting molecular structures, a labelled displacement ellipsoid diagram showing each symmetry-independent species is required; solvent molecules or H atoms may be omitted if desired. The orientation of species depicted in crystallographic figures and chemical schemes should ideally correspond as closely as possible. For extended structures, the displacement ellipsoid plot should show at least the chemically unique fragment and the coordination environment of any metal atoms. For noncovalent inorganic structures, a packing or polyhedron diagram is required. Sufficient non-H-atom labels should be included on the diagram to allow all atoms mentioned in the text to be identified. The labels should be consistent throughout the article.
Authors are welcome to supply additional diagrams, such as packing diagrams, showing extended structures or intermolecular interactions, or diagrams depicting noncrystallographic information, e.g. spectra. These diagrams can either be included in the published article or made available as part of the supporting information (see Section 6). The clarity of packing diagrams can be increased by excluding H-atom sites not involved in hydrogen bonding or other discussed interactions. Packing diagrams should show the unit-cell outline with labelled origin and cell-axis directions, or the orientation of the cell axes should be given in a legend at the side.
4.7. Tables
Authors submitting in Word format should use the Word table editor to prepare tables. Experimental tables can also be prepared as in Section 4.7.3 below.
4.7.1. Use of tables
Extensive numerical information is generally most economically presented in tables. Text and diagrams should not be redundant with the tables.
4.7.2. 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.
4.7.3. Experimental tables
Structural articles will normally include a standard experimental details table (see Section 5). This table may be generated using the IUCr Word templates.
For CIF submissions, the standard experimental details table will be generated automatically from the data available in the CIF.
4.7.4. Geometry tables
For Word submissions reporting crystal structures, geometry tables can be created using the table tools within the Word template.
For CIF submissions, tables of bond lengths, angles and torsion angles will be generated automatically from parameters flagged for publication in the CIF. Values that are of special interest and are discussed in the text should be included in these tables. Tables of hydrogen bonds can similarly be created and can usually be generated by the refinement program. Other desired tables, such as a comparison of parameters, can be included using the extra table facility in publCIF or as described at https://journals.iucr.org/c/services/extratables.html.
4.8. Video and multimedia content
Multimedia content (e.g. time-lapse sequences, three-dimensional structures) is welcomed. The preferred file formats for multimedia are given at https://journals.iucr.org/services/filetypes.html.
4.9. 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.
4.10. Nomenclature
4.10.1. 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'.
4.10.2. Nomenclature of chemical compounds
Names of chemical compounds and minerals should conform to the nomenclature rules of 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. Any accepted trivial or nonsystematic name may be retained and the corresponding systematic (IUPAC) name can also be given.
For crystal structures containing chiral molecules, authors should make it clear whether the crystal structure is a racemate or enantiopure, and if enantiopure whether or not the assignment of the absolute configuration is justified. The title, compound name, chemical diagrams, atomic coordinates and space group should correspond with the enantiomeric composition and the selected configuration.
4.10.3. Crystallographic nomenclature
Authors should follow the general recommendations produced by the IUCr Commission on Crystallographic Nomenclature (see reports at https://www.iucr.org/resources/commissions/crystallographic-nomenclature/).
The symmetry-unique atoms in the refinement model should be identified by unique labels composed of a number appended to the IUPAC chemical symbol (e.g. Zn1, C7 etc.). Chemical and crystallographic numbering should be in agreement wherever possible. Atom labels should be as concise as possible and avoid superfluous characters, e.g. C2 is better than C02. H-atom numbers should relate to the atom to which they are bonded.
Atoms in positions related by a symmetry operation to the positions defined in the refinement model should be identified in the text with lower-case Roman numeral superscripts appended to the original atom labels and the symmetry operators defined [e.g. C5i; symmetry code: (i) −x + 1/2, y − 1/2, −z + 3/2]. For the labelling of symmetry-related atoms in diagrams, see Section 4.6.3.
Space groups should be designated by the Hermann–Mauguin symbols. In triclinic systems, the reduced cell should be used, and for other crystal systems, the standard cell settings, as listed in Volume A of International Tables for Crystallography, should be used unless objective reasons to the contrary are stated. Note that space group settings like P21/n and I2/a are usually preferable to P21/c and C2/c, respectively, when the former lead to unit-cell β angles that are closer to 90° than the latter. If there is a choice of origin, this should be stated in the refinement section. The choice of axes should normally follow the recommendations of the Commission on Crystallographic Data [Kennard et al. (1967). Acta Cryst. 22, 445–449].
A symbol such as 123 or hkl without brackets is understood to be a reflection, (123) or (hkl) a plane or set of planes, [123] or [uvw] a direction, {hkl} a form and 〈uvw〉 all crystallographically equivalent directions of the type [uvw]. Other bracket notations should be explicitly defined.
If a crystallographic term carries a specific meaning but is already established with a different meaning in another field, it is acceptable to use the term in that manner as long as its intended meaning is evident within the context of the paper.
4.11. 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 https://journals.iucr.org/services/funding.html.
4.12. References
References to published work should 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).
The reference list should be arranged alphabetically and conform with the following style:
Brammer, L., Peuronen, A. & Roseveare, T. M. (2023). Acta Cryst. C79, 204–216.
Brünger, A. T. (1992a). X-PLOR. Version 3.1. A System for X-ray Crystallography and NMR. Yale University, Connecticut, USA.
Brünger, A. T. (1992b). Nature, 355, 472–474.
Crowther, R. A. (1972). The Molecular Replacement Method, edited by M. G. Rossmann, pp. 173–178. Gordon and Breach.
International Union of Crystallography (2023). (IUCr) International Union of Crystallography, https://www.iucr.org.
Petit, G. A., Mohanty, B., McMahon, R. M., Nebl, S., Hilko, D. H., Wilde, K. L., Scanlon, M. J., Martin, J. L. & Halili, M. A. (2021). bioRxiv, https://doi.org/10.1101/2021.03.25.436878.
Reyes, A. A., Fishbain, S. & He, Y. (2022). Acta Cryst. F78, https://doi.org/10.1107/S2053230X22000553.
Sheldrick, G. (2008). Acta Cryst. A64. 112–122.
Smith, J. (2024). Acta Cryst. C80. In the press.
Yariv, J. (1983). Personal communication.
Note that all authors and inclusive page numbers should 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 supporting information should appear in the main body of the article or be given in a related literature section.
5. Data requirements
In order that others can reproduce, verify and build on the work published in IUCr Journals, authors are expected to make supporting data freely available. In this context, the IUCr has adopted a data-sharing policy that requires the data supporting the results in a structural article to be peer reviewed and archived either with the IUCr or in an appropriate public repository. For peer-review purposes, authors are asked to provide access to their data on submission.
Authors of articles that report the results of crystal structure determinations of small molecules or materials should supply data in CIF format. Structure-factor data in CIF format are also required.
5.1. Validation
Authors are required to validate their CIF and structure factors using the checkCIF service at https://journals.iucr.org/services/cif/checking/checkfull.html. Validation alerts returned by checkCIF should be resolved where possible before proceeding. In some cases, a validation response form (VRF) will be supplied by checkCIF. If the related validation issue cannot be resolved, this form should be completed as described in the online author help pages, preferably with the addition of appropriate explanatory text in the published experimental section of the article.
5.2. Atomic sites
Recommendations for defining atom coordinates and atom labelling are given in the online author help pages. See also Section 4.10.3.
5.3. Geometry data
For submissions reporting crystal structures, all symmetry-unique bond lengths and angles, as well as those involving H atoms, should be included in the submitted results file (CIF); the additional inclusion of torsion angles for non-H atoms is encouraged. This is usually a selectable instruction in the refinement program. All geometry data will be placed in the supporting information available to readers.
5.4. Structure factors
The reflection data h, k, l, Ymeas, σYmeas and Ycalc (where Y is I, F2 or F) should be supplied in CIF format during the submission process (note that if structure factors are embedded in the CIF, separate structure factor files are not required). All unique reflections should be included. Authors are also encouraged to provide the reflection data file used as input to the refinement program (see Section 4.5).
5.5. Powder diffraction data
Authors of powder diffraction articles should consult the notes provided at https://journals.iucr.org/c/services/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. Articles reporting Rietveld refinements should include a figure showing the diffraction profile and the difference between the measured and calculated profiles.
5.6. Absolute structure
Absolute structure is relevant in any non-centrosymmetric space group. The method applied should be described and a literature citation and the number of Friedel pairs used in the determination of the absolute structure parameter should be provided. For more information, see Flack [Acta Cryst. (2012), C68, e12–e13], Flack & Bernardinelli [Acta Cryst. (1999), A55, 908–915; J. Appl. Cryst. (2000), 33, 1143–1148] and Flack, Sadki, Thompson & Watkin [Acta Cryst. (2011), A67, 21–34].
6. Additional supporting information
Additional supporting information (such as experimental analyses, 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 website. 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.
7. Author information and services
An author services page is available at https://journals.iucr.org/c/services/authorservices.html.
7.1. Author tools
A number of tools are available to help with the preparation of articles.
(a) Word templates are available from https://journals.iucr.org/services/wordstyle.html.
(b) The checkCIF/PLATON service allows CIFs and structure factors to be checked.
(c) For CIF submissions, articles can be edited using publCIF.
(d) For CIF submissions, a preview of an article may be printed using the printCIF service.
7.2. Status information
Authors may obtain information about the current status of their articles at https://journals.iucr.org/services/status.html.
7.3. Proofs
Proofs will be provided in portable document format (pdf). The submitting author will be notified by e-mail when the proofs are ready for downloading.
7.4. Reprints
After publication, the submitting author will be able to download the electronic reprint of the published article, free of charge.
7.5. Open-access articles
The final published version of each open-access article is deposited with PubMed Central on behalf of the authors.
7.6. Publication and social media
Section C is available online at https://journals.iucr.org/c. Once your article has been published it will also appear on X (formerly Twitter) @ActaCrystC and other social media feeds.
7.7. 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 https://journals.iucr.org/c/services/articlepublicity.html.
