submission instructions (Data Reports)

The following instructions for submitting Data Reports to IUCrData are organized in question-and-answer format. You can read through the questions in order, or click on any of the questions to jump directly to the answer. When you are ready to continue, go back to the submissions home page.

Context sensitive help is available throughout the submission procedure by clicking on the help icons.[info]

Please note: These instructions should be read together with the Notes for Authors, which give overall guidelines on submitting Data Reports.

There are separate submission instructions for Raw Data Letters. Go to Raw Data Letter submission instructions.

Getting started

Submission and review

Getting help

Getting started

Should I submit to IUCrData or Acta Crystallographica Section E?

IUCrData publishes Data Reports, which are extended abstracts reporting individual crystal structure determinations. Acta Crystallographica Section E publishes Research Communications, which are longer articles describing one or more structure determinations with appropriate discussion of the science. Data Reports submitted to IUCrData are pre-screened by the Main Editors before being sent to a Co-editor for review; in some cases the Main Editors may suggest transfer to Acta Crystallographica Section E.

Back to contents

How do I begin submitting a Data Report?

When you are ready to submit a Data Report and have all the necessary items ready, you should go to the submissions home page to start the process. To submit your Data Report, you will be asked to provide information on your submission, to upload a CIF, structure factors and high-resolution graphics files, and to select a Co-editor. You will be asked to confirm that you will pay the open access fee or have a waiver. The process is reasonably self-explanatory, and detailed help is provided along the way. Wherever possible we aim to avoid asking for the same information more than once, e.g. if your CIF contains embedded structure-factor data we will usually not ask for separate structure factor files.

Back to contents

What should I have ready before starting a new submission?

Before you begin submitting, you should have the following items ready:

  • your Data Report prepared as a CIF (see below for more information on preparing and pre-checking your CIF) and a structure factor or Rietveld data file in CIF format;
  • your full contact details (e-mail address, postal address, telephone and fax numbers);
  • details of the authors of your Data Report (surnames, forenames and e-mail addresses of all authors);
  • other details of the Data Report you are submitting (article title, language in which your Data Report is written);
  • any comments regarding your Data Report (e.g. information for the Co-editor) in plain, unformatted text, ready to be copied and pasted (or typed directly) into the web site;
  • a high-resolution graphics file in TIFF, PostScript, encapsulated PostScript or HPGL format for each figure and chemical scheme, and any other supporting files you wish to submit.

In addition, you need to be ready to confirm that you will pay the open access fee or have a waiver. It may also be useful to identify, in advance, Co-editors who you would prefer to handle your Data Report.

Back to contents

What does the overall submission and review procedure involve?

The overall procedure involves six stages:
  • Stage 1
    You will be asked to provide your email details and upload your CIF and structure factors. If your CIF conforms to the submission requirements (see below), you will be asked to continue to Stage 2. If your CIF does not conform to the submission requirements, you will be requested to correct your CIF before proceeding.
  • Stage 2
    You will be asked to check your contact details and details of the Data Report (see above). 
  • Stage 3
    You will be asked to upload high-resolution graphics files and supporting information for your Data Report (see below).
  • Stage 4
    The system will also ask you to agree to the licence arrangements for your Data Report (see below), and also state that you have complied with ethical requirements.
  • Stage 5
    You will be invited to select a Co-editor, from a list of those available, to coordinate the review of your Data Report; comments concerning your article may be typed into the space provided.
  • Stage 6
    Your submission is now complete and your Data Report will be sent to the Main Editors, who will decide whether your Data Report should be considered for IUCrData or as a Research Communication in Acta Crystallographica Section E. This decision should take a maximum of 48 hours. The system will then assign a Co-editor to your Data Report. You will be given the contact details of this Co-editor and a Co-editor reference code. The reference code has two or three letters and four digits (e.g. au6165, abc6166) and should be quoted in all subsequent communications with the Co-editor and the Editorial Office. You will also be provided with a web address for accessing and viewing your Data Report home page. You should keep a record of the web address for viewing your Data Report and the Co-editor code. The Co-editor will arrange for the review of your Data Report and will inform you by e-mail of the outcome of the review. You may be asked to submit revised versions of your Data Report (see below). Please note that revisions should only be submitted at the request of the Co-editor handling your article.
Back to contents

Which items will be published and which will be supporting information?

Details of which items will be published and which will be supporting information can be found in the Notes for Authors.

The published Data Report will consist of the title, authors, keywords, an Abstract, Structure description and Synthesis and Refinement sections, brief Experimental table(s), a chemical scheme, figures, Acknowledgements and References, and a section providing the full data derived from the CIF. The Refinement section will only be published if it reports non-routine procedures.

Supporting information such as video and multimedia content is welcomed.

Back to contents

Where can I find more information about open access?

  • Open-access policy. For further information on the open-access policy of IUCrData, click here.
  • Fees and payment. For information on who should pay, when should payment be made, how to pay, and discount and waiver options, click here.
  • Frequently-asked questions. For a set of frequently asked questions regarding open access, click here.
Back to contents

How should I acknowledge the contributions made by each author?

A paragraph should be provided giving the specific contributions made by each author towards your article.

The paragraph should be prepared according to the CRediT taxonomy (click here for details of what is required). It will be published as part of the acknowledgements section of your article.

Back to contents

Submission and review

What kinds of file may I submit?

The files should be prepared for submission according to the Notes for Authors; the files that we will require are as follows:
  • Your Data Report prepared as a CIF (crystallographic information file); see below for more information on preparing and pre-checking your CIF
  • A structure factor or Rietveld data file (if this information is not embedded in the CIF)
  • A high-resolution graphics file in TIFF, PostScript, encapsulated PostScript or HPGL format for each figure and chemical scheme; see below for more information on graphics files
  • Files of any additional supporting information that should accompany your publication
For each file you will be asked to
  • Select the role of the file and its number as applicable
  • Locate the file on your local system
  • Upload the file

You may overwrite an incorrectly uploaded file by uploading a replacement file with the same role and number.

Once you have uploaded all your files, you should CONTINUE to the next stage.

All files will be automatically converted into a PDF review document by the submission system.  In addition to your article, this document will also include checkCIF and duplication reports.

Back to contents

How do I create and pre-check my CIF?

Guidelines for the preparation and editing of your CIF, the data items required therein, standard data codes and keywords, CIF templates, example CIFs, and data-validation criteria and procedures are available from an online CIF help page. You are strongly encouraged to use publCIF to edit your CIF and preview your Data Report

Most standard crystallographic packages will generate CIFs suitable for submission. In cases where this is not possible, or if you wish to generate CIFs to a standard pattern, templates are provided for the preparation of single-crystal and powder CIFs.

Once you have created your CIF, you should pre-check it using the checkCIF service at https://iucrdata.iucr.org/services/cif/checkcif.html . Any reported problems with the submitted data will need to be corrected before submission. If the report contains validation alerts about the consistency, adequacy or quality of the data, these will need to be addressed, or, if there are specific valid or unavoidable reasons for these alerts, the validation response form (VRF) supplied by checkCIF must be completed and included in the submitted CIF, preferably with the addition of appropriate explanatory text in the published experimental section of the CIF.

It is also recommended that you preview your article before submission using the printCIF service at https://publcif.iucr.org/services/cif/printcif.html .

Back to contents

Which category will my structure be assigned to?

Your Data Report will be assigned to one of the following categories:

  • Inorganic compounds. This category reports structures not containing any organic (CxHy) or substituted organic (CxHy - 1F, CxFy etc.) moiety. It includes metal elements, intermetallic compounds, non-metal elements, compounds of non-metals (excluding organic compounds), salts of inorganic acids and coordination complexes not containing organic moieties. Metal carbides, carbonates, cyanides, isocyanides, cyanates, isocyanates and thiocyanates are published in this category, as are coordination complexes with carbon present only as carbonyl, cyanide, cyanato etc. ligands.

    Examples: Be, Gd2Pt, C (graphite), SiC, NaHCO3, K[Co(CN)(CO)2(NO)].

  • Metal-organic compounds. This category reports structures containing one or more metal atom and one or more organic moiety (not simply a metal–carbon bond). It includes metal salts of organic acids, coordination complexes in which carbon is present in an organic or substituted-organic ligand, metal (or metal salt)–organic addition compounds. In this context, Al, Ge, As, Sb and Po are defined as metals.

    Examples: Ba(CHO2)2, K4[Zr(C2O4)4].5H2O, K[PtCl3(C2H4)], CaBr2.4CH4O.

  • Organic compounds. This category reports structures containing carbon and hydrogen (or hydrogen partially or fully substituted by a non-metal) with or without additional non-metals. B, Si, Se, Te and At are defined as non-metals.

    Examples: C7H4N4, CCl4, C6N4, C4H8Se4.

Back to contents

How do I prepare figures and chemical schemes?

You should prepare figures and chemical structure diagrams in HPGL, PostScript, encapsulated PostScript or TIFF format. The resolution of bitmap graphics should be a minimum of 600 d.p.i. at 8.8 cm width.

You should provide a chemical structural diagram (a typical example is shown below) for molecular compounds. You are also encouraged to submit a chemical connectivity (CDX, CML, MOL, SDF, SMI) file (see below for more information).

chemical structural diagram

A labelled ellipsoid diagram is required for each species. You are also encouraged to supply additional figures, e.g. packing diagrams. Tools for preparing ellipsoid and packing diagrams can be found at https://publcif.iucr.org/services/tools/

Back to contents

Should I submit supporting information?

Additional supporting information may be submitted; for a full list of allowed file types, click here. Chemical connectivity (CDX, CML, MOL, SDF, SMI) files are particularly welcome (see below for more information). Details of which items will be published as supporting information are given above.

Authors are encouraged to archive their raw diffraction data and provide digital object identifiers (DOIs) during submission for these data sets. A description of the data sets will also be requested.

Back to contents

Should I submit chemical connectivity files?

A chemical connectivity (CDX, CML, MOL, SDF, SMI) file should be submitted for the reported structure. These files will be made available as part of the supporting information for each Data Report and will be used to provide InChI (International Chemical Identifier) keys for the article, making the structures easier to find in the chemical literature.

Back to contents

What do I need to do about copyright?

When the files for your Data Report have been successfuly uploaded, you will be asked to confirm that you agree to a Creative Commons Attribution licence for your Data Report. As IUCrData is open access, you will not be asked to transfer copyright. If for any reason you are unable to agree to the licence, you should fill out the reasons for this in the space provided on the licence page.

Back to contents

Where should I put my response to the review of my Data Report?

You should generally respond to review comments by e-mailing the Co-editor handling your Data Report using the contact co-editor tab on the article review page; if your Data Report has been revised it should also be re-uploaded at this stage, see below. Short responses to review comments may be pasted or typed into the space provided at the foot of the upload revision tab.

Back to contents

How do I submit a revised Data Report?

To upload a revised version of your Data Report following review comments, you should use the web address supplied to you during the initial submission procedure. The Co-editor will instruct you as to which files they require to be revised. In some circumstances, the Co-editor may elect to revise your CIF and ask you to view the revised CIF at the web address for your article. Revised graphics files and supporting information may also be requested at this stage. If figures need to be renumbered as a result of the revisions, use the change ordering of figures button to renumber the figures.

Please note: revisions should be submitted only at the specific request of the Co-editor handling your article. 

Back to contents

Getting help

What are some common pitfalls I should avoid?

  • Check your Data Report fully before submitting it. If you find problems after the submission is complete, you will be required to resubmit your Data Report online. Any such changes could delay the processing of your Data Report.
  • Ensure that your Data Report is clearly written and grammatically correct. Your article may be rejected if it is poorly written. If you do not have good language skills in the language of submission you are expected to seek local assistance before submission of your Data Report.  
  • Make sure that any covering or background information is correctly submitted. Any information relevant to your submission should be pasted or typed into the _publ_contact_letter section of your CIF.  
  • Be sure to use only the supported file formats. Your submission will not be processed if you use any other formats, and you will need to resubmit it.
Back to contents

What tools are available to help prepare my Data Report?

A number of tools are available to help with the preparation of your Data Report:
  • Checking your structure. Your structure can be checked using the checkCIF/PLATON service. You should ensure that a full structural check is run on the final version of your CIF prior to submission.  
  • Previewing and editing your CIF. You are strongly encouraged to use publCIF to prepare your CIF for submission.
  • Printing your CIF.  You may also print a preview of your Data Report using the printCIF service at https://journals.iucr.org/services/cif/printcif.html .
Back to contents

What if the Co-editor I wish to submit to is unavailable?

If you have a preference for a particular Co-editor, and that Co-editor is not available when you submit your Data Report, you should, before selecting a Co-editor, contact supportx@iucr.org to see when the Co-editor will next be available. Likewise, if you wish to submit a series of related Data Reports to the same Co-editor, please contact supportx@iucr.org before starting your submissions.

Back to contents

What is an IUCr ID?

Your IUCr ID is your user name for all IUCr online services. The International Union of Crystallography has brought several of its online services for users, including the World Directory of Crystallographers and e-mail alerting for IUCr publications, under a single registration system. With this system, each user needs to register information such as their name and e-mail address only once, and can simply and easily keep their own information up to date.

Registration is simple, with only a small amount of information required, although users who wish to be included in the World Directory of Crystallographers should provide contact and biographical information that is as complete as possible. Once registered, each user may use their IUCr ID and password at any time, for instance to log in to update their details for the World Directory of Crystallographers, to change e-mail addresses and the e-mail alerts received at each address.

If you are already registered (e.g. if you are already in the World Directory of Crystallographers), click below to search for your IUCr ID.

Find my IUCr ID

Back to contents

What should I do if I do not have the e-mail address of a co-author?

During submission you will be asked to provide institutional e-mail addresses for all authors. These addresses will be used to inform your co-authors that the Data Report has been submitted and may also be included in the metadata associated with the Data Report. In some cases, e.g. where a co-author is a student who is no longer at your institution, it may be difficult to provide an e-mail address. As a last resort, if you are unable to find an address for a co-author, you may substitute your e-mail address when filling out the form at Stage 2 of the submission.

Back to contents

What should I do if I get stuck?

You will find detailed help links [info] throughout the submission pages, and you can use any of these links without stopping the submission. If you are having more serious problems, you should contact supportx@iucr.org.

Back to contents
Follow IUCr Journals
Sign up for e-alerts
E-alerts
Follow IUCr on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS