notes for co-editors

These Notes are divided into the following sections:

  1. Introduction
  2. General background information
  3. Procedure for handling articles
  4. Guidelines for acceptance of submissions
  5. Detailed editorial guidelines
  6. Sample e-mails
  7. Status system

1. Introduction

These Notes are intended to provide Co-editors of Acta Crystallographica Section E: Structure Reports Online with guidance on handling of articles and acceptance criteria, as well as detailed editorial guidelines. The article handling procedures described are for the online submission and review system. Co-editors are encouraged to consult with the Editors of the journal whenever unanticipated problems occur in the review process. Their contact details are:

W. T. A. Harrison, Department of Chemistry, University of Aberdeen, Aberdeen AB24 3UE, Scotland (e-mail:

H. Stoeckli-Evans, Institute of Physics, University of Neuchâtel, CH-2000 Neuchâtel, Switzerland (e-mail:

E. R. T. Tiekink, Department of Chemistry, University of Malaya, Kuala Lumpur 50603, Malaysia (e-mail:

M. Weil, Institute of Chemical Technologies and Analytics, Division of Structural Chemistry, Vienna University of Technology, Getreidemarkt 9/164-SC, Austria (e-mail:

Co-editors are recommended to use the status system to record their decisions and send emails to the author and the Editorial Office in Chester. If you have any problems or questions concerning this system please contact

2. General background information

2.1. Terms of office

Co-editors take office upon approval of their appointment by the Executive Committee of the International Union of Crystallography (IUCr). This will be communicated by the Executive Secretary of the IUCr. The term of each appointment lasts until the first of the following events occur: (a) the next General Assembly of the IUCr, (b) the Editorship changes, or (c) the term specified in the letter of appointment is completed. Co-editors may be reappointed following any of these events. Executive Committee policy is that reappointments are not made automatically, and that the total term of such office shall not generally extend for more than nine years continuously.

2.2. Publication by Co-editors in IUCr Journals

Publication of research articles by Co-editors in IUCr Journals is strongly encouraged. It is, however, important to ensure that all articles are handled with the same degree of impartiality. In order to avoid any semblance of partiality, articles written or co-authored by a Co-editor must always be submitted to another Co-editor or the Editor of a journal for their editorial consideration. In addition, when deciding whether to handle a paper or not, Co-editors should avoid situations that might lead to the appearance of impropriety. Under no circumstances may Co-editors accept articles of which they are authors.

2.3. Commission on Journals

Each Co-editor is a member of the IUCr Commission on Journals. The Commission meets formally at each IUCr Congress, and informally at some meetings of the IUCr regional associates. Items for Commission attention should be sent to the Chair of the Commission on Journals. The current Chair is Professor G. Kostorz. His contact details are given below:

Professor G. Kostorz
Professor Emeritus of Physics
Editor-in-Chief IUCr Journals
ETH Zurich
Wolfgang-Pauli-Str. 16
CH 8093 Zurich


Please make sure that the Editors of Acta E and the Managing Editor have your correct address, telephone and fax numbers, and e-mail address. They should be informed immediately of any changes.

2.4. Absence from Co-editorial duties

Co-editors are requested to inform the Editorial Office if they require a break from their duties, giving as much notice as possible.

3. Procedure for handling articles

3.1. Submission

Full details of the submission procedures can be found at The submission procedure involves the following stages:

Stage 1

The author provides email details, selects the article category and uploads the CIF via the web. If the CIF does not conform to the submission requirements, the author is required to correct the CIF before proceeding. A duplication check is carried out against articles previously submitted to IUCr journals. The CIF is also sent to the CSD or ICSD as appropriate for additional duplication checking.

Stage 2

The author checks the contact details and details of the article.

Stage 3

The author uploads graphics files and supplementary data.

Stage 4

The author agrees to an open-access license and confirms that the authors have complied with the ethical requirements of the journal.

Stage 5

The author selects a Co-editor and is asked for any comments concerning the article.

Stage 6

A Co-editor code is assigned. The author is given the Co-editor's contact details and an AUTHOR WEB ADDRESS for accessing and viewing the article.

3.2. Accessing and viewing the submission

Each article can be accessed via an article status page. In this page, follow the "Review document" link to view the article.

For each article, there are three different web pages from which the review documents and associated files can be viewed. The different pages have slightly different functions:

3.3. Review procedure

The Co-editor is responsible for the scientific review of the article. The essential criteria for this review are detailed in Section 4. The review procedure is shown in the flowchart below.

review procedure

(1) You will be e-mailed by the IUCr (e-mail 1) to say that an article is ready for review. If the article duplicates one previously submitted to an IUCr Journal, this will be reported in the email.

(2) You should login to the status system and access the article via the article status page.

(3) If you are able to review the article yourself, then it is not necessary to use external referees. However, one or two referees may be assigned to review a manuscript according to its difficulty. Referees should be expert in the topic of the article and be efficient in reviewing manuscripts.

(4) To invite a referee, go to the article status page and click on "invite a reviewer". The "invite a reviewer" facility sends a template email that includes a Referee Report form (e-mail 2) to a reviewer. A time limit of one week is stipulated for the return of the Report. (You should edit the template message as necessary before sending it.) If the Report is not returned within two weeks, use the "chase reviewer" facility in the article status page to contact the reviewer and request prompt action (this sends e-mail 3).

(5) Based on the results of the review, you should classify the manuscript according to the acceptability of the article for publication. The following classifications are used:

The procedures are described in detail below. Articles may go through a number of revision cycles before acceptance or rejection/withdrawal.

3.4. Revision

The different revision categories are described below.

You will be sent an email message whenever the authors submit a revision. Authors should upload a revision only when requested to do so by the Co-editor; this would normally be when the review process recommends either a minor revision or a major revision. If the structure has been rerefined, the Co-editor should ask the author to submit revised structure factors and figures (if applicable) at the same time as the revised CIF.

If you do not hear from an author within one month of requesting a revision, the article should be withdrawn. A "chase author" email facility (which sends e-mail 4) is available in the article status page.

Simple revision
"Simple revision" is the case when only small modifications need to be made to the CIF and therefore it is not necessary to ask the author to upload further files, although the Co-editor might ask them for specific revised text sections by email. Use the "simple revision" facility under the emails and decisions tab on your article status page to contact the author. This will send a "simple revision" email (e-mail 5a). When all necessary changes have been agreed with the author, edit the CIF accordingly, upload the revised CIF, regenerate the review document and accept the article (see below).

Minor revision
"Minor revision" is the case when only graphics files need to be uploaded by the author, and a revised CIF does not need to be uploaded. Use the "minor revision" facility under the emails and decisions tab on your article status page to contact the author. This will send a "minor revision" email (e-mail 5b) to the author. Once the author has uploaded the revised graphics files, check that these are satisfactory. Then agree all necessary changes with the author, edit the CIF accordingly, upload the revised CIF, regenerate the review document and accept the article (see below).

Major revision
This is for submissions where the changes required are significant enough to require a revised CIF. This is usually because revision involves further refinement, or there are numerical errors or omissions in the CIF. Inform the authors what action is needed, with reference to the checkCIF and referee reports if relevant, using the "major revision" facility under the emails and decisions tab on your article status page to contact the author. This will send a "major revision" email (e-mail 5c) to the author, which asks the author to upload a new CIF and any other revised material, including the structure factors and figures if changed, via the AUTHOR WEB ADDRESS. Note that new CIFs uploaded in this way will be fully checked, and you will be notified when revised review documents have been generated. Agree any further changes with the author as above and accept the article (see below).

3.5. Acceptance procedure

Once the article is ready for publication the following procedure should be followed:

3.6. Rejection procedure

The rejection procedure is as follows:

Once an article has been rejected, any further submission on this structure must be made via the web as described in Section 3.1, and will be treated as a new submission.

Resubmissions will generally be directed to the Co-editor who handled the original submission. Authors may sometimes resubmit a rejected article several times without taking into account the comments of the Co-editor and reviewers; if this happens with an article you are handling, please inform the Section Editors and the Editorial Office.

Authors have the right of appeal against rejection; first to the Section Editors, then to the Editor-in-Chief.

3.7. Withdrawal procedure

Articles should be withdrawn if the author does not respond to correspondence within an acceptable period (i.e. 1 month). The withdrawal procedure is as follows:

3.8. Status reports

Note that it is no longer necessary to send a status report to the Editorial Office. Instead you will be sent a monthly status alert.

If an author or Co-editor wishes to find out the status of an article they can visit the URL

3.9. Copyright

Authors will be asked to agree during article submission to an open-access licence. This licence is identical to the Creative Commons Attribution Licence.

3.10. Third-party submissions

We do not accept manuscripts for editorial consideration unless submitted by an author. Third-party submissions should be detected by the submission system. If for any reason you receive one, e-mail 9 gives a standard message that can be sent in such circumstances.

4. Guidelines for acceptance of submissions

The quality of the Co-editor's judgement, supported as appropriate by the refereeing process, is crucial in determining the ultimate calibre of Acta E. Articles should be free from logical or numerical error and the results presented clearly. The basic criterion is that an article should make an original contribution to the field.

4.1. Initial examination of manuscript

The title and abstract, references, figures and tables should conform to specifications given in the Notes for Authors. Additional points to be noted are presented in Section 5.

4.2. Referees

The Co-editor may act as sole referee for Acta E articles. However, if the subject of the article is outside the Co-editor's area of expertise or if the Co-editor feels that other opinions are required, referees may be consulted. In many cases, the choice of referees is made easily. In others, it may be necessary to consult either with the Editor or another Co-editor. The World Directory of Crystallographers, which can be found at is also a resource for selecting referees. Other search tools for selecting referees are also available in the article status page.

4.3. Critique articles

Some articles may strongly and perhaps controversially criticize another article previously published in IUCr Journals. These critique articles should be carefully reviewed by unrelated and neutral referees. On editorial acceptance, the article should be sent to the authors of the original article to provide an opportunity for their early response, and the authors of the current article should be informed of this action. A similar courtesy should be extended to authors of criticized articles published elsewhere.

4.4. Duplicate submissions

All articles will be checked for duplication against articles previously submitted to IUCr Journals. They will also be checked against the ICSD or CSD as appropriate.

Depending on the nature of the duplication (e.g. exact duplication, rerefinement of a previously submitted structure, study by different authors on the same compound, etc.) and the current status of the article that is matched, the submission system may return the article to the authors, assign the article to the Co-editor of the matching article, ask the authors to confirm that the article is a resubmission, or merely report the duplication.

The Managing Editor will inform a Co-editor, where possible, if a new manuscript they have been assigned is on a subject identical to a manuscript they are already handling. In such a case, the authors should be advised to cross-reference their articles. We should insist on the elimination of duplicate material and on adequate comparison of the two sets of data and results. If one article has already been accepted before the second is submitted and detected, the first article should have a "Note in proof" added that refers to the later article which should contain an adequate comparison of both sets of data and results.

In case duplicate manuscripts are accepted by different Co-editors before the duplication is detected, both Co-editors will be informed by the Managing Editor and asked to remain in close communication until the two articles have been modified by their respective authors in light of the duplication to the satisfaction of each Co-editor. In the unlikely event that an important difference arises that cannot be mutually resolved by the Co-editors, the Editor will resolve the matter. Except for extraordinary circumstances, a Co-editor's acceptance of an article may be reversed only by their own action.

If a submission describes a structure that has already been published, this will be flagged up in the review material as a result of a database search. Such a report should be accepted only if it it judged to make a significant improvement in the quality of the reported structure or its interpretation. Simply reporting an essentially unchanged structure at a different temperature is not usually sufficient grounds for publication. Authors must reference the earlier work(s) and describe how the new report improves on what is already published. A new polymorph, different solvate, or other clearly different crystal form of a previously studied material is a genuinely new result and should not be rejected as a duplication; in this case, authors should be asked to reference the related work if they have not done so.

4.5. Retention of materials

For the present, Co-editors are expected to retain a copy of all correspondence for a period of 1 year. It is not necessary to retain the CIF and structure factors as these will be held by the Editorial Office. All correspondence carried out via the article status page will be archived by the Editorial Office; it is not necessary for Co-editors to keep copies of this correspondence.

4.6. Production mechanics

The Managing Editor will check that the manuscript and accompanying materials are complete and, if they are, will give the accepted date of the article as the date upon which the manuscript was received by the Editorial Office. If the article is incomplete in any way, the Managing Editor will ask the author directly to supply the missing material or details or will consult with the Co-editor if there is a scientific problem. The acceptance date will then be published as the date on which the last required item is received by the Managing Editor. Proofs are prepared in pdf format; after the Section Editors have reviewed the proofs, the author is informed by e-mail that they are ready for downloading. The author is expected to return corrections to the proofs within 3 days to the Managing Editor. The article will then be posted on the Web. Formal journal issues will be made up on the first day of each month.

5. Detailed editorial guidelines

The purpose of this section is to promote consistency in the treatment of submitted structure reports, and to draw attention to the points that most often need to be checked and amended. It is hoped that this will make the task of Co-editors easier, and will also encourage authors to avoid common errors and problems. We hope that some of the points here can be built into the checking and processing software, so that they do not need to be handled by Co-editors; this applies particularly to some of the common errors, punctuation, and standard numbers of decimal places in data items. This information will also be made available to authors to encourage them to produce good quality submissions in the first place.

Co-editors are encouraged to ask authors to use publCIF and enCIFer in the preparation of their articles.

Authors should also be encouraged to use the calcall routine in PLATON to check and analyse the geometry of their molecule and the crystal packing. If necessary the Co-editor can send a copy of this output to the authors.

In addition to the current guidelines, an Editorial on publishing SHELXL-generated CIF results is available in the January 2003 issue of the journal.

Acta E papers are short reports, which will usually fit on a single page except for the Supplementary Materials. The sections that will appear in the short-format PDF should be thoroughly checked and edited to a consistent and acceptable standard. The main text block to be published in the PDF is the Abstract, which should not exceed 250 words.

The Comment section and the synthesis and refinement parts of the Experimental text should also be checked to make sure that there are no errors and that the text can be understood; it may be necessary to do some editing here, but any really poorly written sections should be referred back to authors for revision.

As Supplementary Materials cannot easily be changed after a paper has been processed for publication, authors are formally asked to approve the contents (and thus the complete edited CIF) after acceptance. A paper is not moved into the production stream until the Supplementary Materials have been approved and the open-access fee has been paid (or waiver details confirmed).

Unless there are indications that something more needs to be done, the Section Editors will check only the main PDF section of the papers at the advance proof stage.

5.1. Alphabetically arranged checklist of important points and common errors

Absolute structure – see Anomalous scattering effects

Absorption corrections

checkCIF may indicate rescaling of transmission factors. In this case, the expected range will be added automatically by publCIF when the paper is edited.

If absorption corrections are not made, then _exptl_absorpt_correction_T_min and _exptl_absorpt_correction_T_max should be set as ? and not numerical values.


All important results of the study should be recorded in the Abstract (see Notes for Authors), subject to the 250-word limit.

If the compound name is not in the Title, it should be given in the Abstract.

The same applies to the chemical formula, either as a sum formula or (if appropriate) divided up into ions/molecules, including separate solvent molecules; in metal complexes, it may be divided up into separate ligands.

There should be at least one sentence summarising important structural features. Abstracts that say only that a compound has been prepared and its crystal structure determined are of almost no value at all.

Any crystallographic symmetry of molecules or ions should be stated in the Abstract and the presence of more than one molecule in the asymmetric unit should be recorded here

The Abstract should not state that the crystal structure has been determined (that is obviously true), nor should the crystal system or space group be given in most cases, unless there is something special about this. The Abstract must be self-standing and comprehensible without reference to the rest of the paper, so there should be no references to tables, figures, or specific atom labels. There should be no crystal data (cell parameters, space group, etc.) in the Abstract unless there is good reason.

References should be avoided in the Abstract. An exception is when the paper reports a redetermination of a structure.

Only one paragraph is allowed in the Abstract.

Appropriate text regarding molecular geometry, hydrogen bonding etc. should be included in the Abstract if these tables are to be included. If [pi][pi] interactions are mentioned, some indication of their significance should be provided in the form of relevant distances (centroid–centroid and/or perpendicular interplanar distances); further details, including symmetry relationships for the molecules concerned, will be in the Comment section.

No _publ_section_synopsis section is needed. Remove any that is supplied.


If there are no acknowledgements, check with the author that this is intentional.

Anomalous scattering effects

For all structures of chiral molecules, there should be a CIF entry for _chemical_absolute_configuration, stating the method or assumption regarding the determination of the absolute configuration. This term is irrelevant for racemic structures (not just centrosymmetric structures, but any containing mirror or glide planes, or improper rotation axes of any kind).

Merging of Friedel pairs is not now required.

If the Flack parameter has been correctly refined then it, its standard uncertainty and the number of Friedel pairs must be recorded in the CIF, for publication in the Refinement section.

If the space group is non-centrosymmetric and there are significant anomalous scattering effects (elements > Si with Mo radiation, several O atoms or heavier with Cu radiation and good data), the Flack parameter (or equivalent) should be refined and reported, together with its s.u.; the number of Friedel pairs in the data set should also be stated (even if there are none, this refinement should still work, though it will be less good).

Unless the Flack parameter is close to zero with a small s.u., there will probably need to be some discussion of its meaning, possibly with reference to the standard Flack & Bernardinelli papers. There should be a statement of what has been determined (absolute configuration, crystal polarity, partial inversion twinning, etc.).

These points need to be addressed, even if the ‘absolute structure' is not important to the author, because having the structure inverted by mistake can introduce other errors.

For non-centrosymmetric structures with no significant anomalous scattering effects, the Flack parameter is indeterminate. In such cases, please ensure that authors do not report meaningless parameters; if the molecule itself is achiral, Friedel pairs should be merged (as they are not genuinely independent data), even though this means a poorer data/parameter ratio (the higher ratio with retention of Friedel opposites is illusory), and this should be stated in _publ_section_exptl_refinement. If the molecule is chiral, the merging of Friedel pairs is not compulsory; it has been argued that there may be information in the data that could be extracted on the basis of future developments in the subject.

If the molecule is chiral, the merging of Friedel pairs is not compulsory; it has been argued that there may be information in the data that could be extracted on the basis of future developments in the subject. However, please ensure that authors do not report meaningless parameters.

If the absolute configuration of a chiral compound has been assumed from the synthesis, or assigned arbitrarily, this should be stated.

The chemical scheme and the molecular structure as shown (usually in Fig. 1) must be of the same absolute configuration. The name of the compound must also be correct in terms of R and S designations. For a racemic structure in which both enantiomers are present, the correct notation uses RS and SR designations, and for a single enantiomer for which the absolution configuration is not known, R* and S* are used.

Note that in _refine_ls_abs_structure_details it is sufficient to state, for example, 'Flack (1983)' as the full reference is recorded in _publ_section_references and not here.

If, in the case of a non-centrosymmetric space group, the compound contains no element heavier than Si and Friedel pairs have been merged then, in _publ_section_exptl_refinement, there should be the statement ‘In the absence of significant anomalous scattering effects Friedel pairs have been merged.’ or similar.

Atom and geometry tables

Atom names (including H atoms) should be sensible, for example O1 rather than O, and C1 not C001.

The usual convention is for no parentheses in atom names. Atom labelling needs to be consistent in all tables, text sections, and figures!

Lists of geometry should be in sensible order.

All geometry involving H atoms should preferably be included in the CIF (but not flagged for publication); this is required if H atoms have been refined rather than constrained, and in such cases, the range of bond lengths to H atoms should be stated in _publ_section_exptl_refinement.

Check the consistency in number of atoms and chemical formula (checkCIF).

Even though space restrictions are not important for electronic publishing, and full geometry is available to readers, sensible selection for the html/pdf versions should still be made; the journal does have a page number limit set by the IUCr Executive Committee. Avoid symmetry-equivalent items in the selected list.

There should be no s.u.'s on H-bond geometry involving constrained H atoms (D—H, H...A and D—H...A).

Coordinates of constrained H atoms should not have more decimal places than refined coordinates; similarly for geometry parameters.

Numerical results, including torsion and dihedral angles, quoted in text sections should usually have s.u.'s.

Authors and addresses

One full forename for each author is preferred.

If there are more than five authors, there should be an author response to an A-level alert; check that this is acceptable.

Addresses a, b, c etc. must all be different. Sometimes a small typing error in one author's address makes it appear different from the others when they should actually be the same.

Chemical scheme – see Graphics

Comment section

This is not mandatory, but authors should be encouraged to include at least something here about the reasons for the experiment and the significance of the result. There is no longer a 400-word limit. The introductory text should indicate the importance of the compound and why it was studied, and should be brief with a limited number of references. Self citation by authors should be discouraged and limited to the minimum.

It is important to check that there are no real errors in this section, that it is consistent with the Abstract and Related literature, and that the text can be understood; however, polished English is not required, and it should not be necessary to do extensive editing here, but any poorly written sections should be referred back to authors for revision.

Compound identification

In the Abstract and in the Comment the compound must be fully identified, including solvent and counter-ions.

Compound synthesis

Unless a published method is used (and included as a reference), synthetic details should normally include quantities of reagents and solvents, also reaction times, recrystallization procedure, etc. Other characterization data (chemical analysis, spectroscopy, etc.) may be included.

Crystal colour

The colour declared in_exptl_crystal_colour should agree with any description in _publ_section_exptl_prep

Crystal density

If there is no measured density, _exptl_crystal_density_method should be 'not measured' and _exptl_crystal_density_meas should be ?

Crystal habit

Very often the crystal is declared to be a needle or plate, but the dimensions do not support this. The habit declared in_exptl_crystal_description should agree with any description in _publ_section_exptl_prep. As a reasonable guideline, a needle should have one dimension at least double the other two, and a plate should have a thickness no more than half the other dimensions.

Decimal places

Adjustment of the number of decimal places is carried out in the production of the final publication so it is not necessary to make these changes in the CIF. The Section Editors will act as a final check during proof-reading.

Formula mass



Calculated density




5 (or 4)


Theta ranges (cell and data collection)



mu (in mm-1)



Transmission coefficients



Crystal dimensions

1 or 2 (usually, depending upon apparent precision)


R values



Goodness of fit



Intensity decay

not more than 1



3, but if after rounding we get 0.000 put as <0.001


Electron density extremes



Cell measurement temperature

not more than 1



The manufacturer and model name of the diffractometer must be reported in _diffrn_measurement_device_type.

Dihedral angles

Discussion of dihedral angles involving groups that are not approximately planar, is meaningless. One example often occurring is the calculation of a dihedral angle between a benzene ring (sensibly planar) and a cyclohexane ring (not planar).

Dihedral angles between groups that are in completely different parts of a molecule are often pointless; some authors calculate and quote such results simply to pad out discussions with little content.


If the structure is disordered, then details, including site occupancy factors (with standard uncertainties if they are refined and explanation of the values chosen if not), should be reported in _publ_section_exptl_refinement. However, a sentence should generally be included in the Abstract to describe briefly its nature and the occupancy factors to indicate its extent.

In any relevant figure, the caption should indicate whether all disordered components are shown or, for example, only the major component.


Acta E does not generally publish two enantiomers as separate papers. Normal journal policy would be to publish one of them and have the other deposited in a database, with appropriate reference and comparison in the single published paper.

Experimental section

_publ_section_experimental should be not used; instead, two separate sections _publ_section_exptl_prep and _publ_section_exptl_refinement should be present. The first concerns synthesis and sample preparation, and the second concerns structure solution and refinement. Experimental details do not usually belong in the Abstract or Comment sections.

Geometry tables – see Atom and geometry tables

Extinction coefficients

Extinction coefficients <3sigma are insignificant and should not be given.


The chemical scheme should show only the title compound, and a compound identifier such as (I) should not be part of the scheme; relevant text should refer to the ‘title compound’ rather than to ‘(I)’. Reaction schemes or schemes showing more than one compound are now processed as figures and placed in the Supplementary Materials and should, therefore, have appropriate captions in the CIF.

Check the scheme (chemical formula diagram) for agreement with the overall formula. All entities should be present, including counter-ions and solvent.

Avoid unnecessary detail, e.g. fully drawn phenyl groups instead of PPh3 for a triphenylphosphine ligand.

Charges should be given where appropriate. Check also for correct bonding representations, especially in delocalized groups.

For organic and metal-organic papers, supplementary Fig.1 is usually a view of the molecular structure, including the atom-numbering scheme (with no parentheses and with H atoms not labelled). If hydrogen atoms have been omitted, this should be stated. It helps if the orientation is not completely different from that of the scheme.

The figure will usually contain more than one molecule if Z >1 in the asymmetric unit.

For molecules with crystallographic symmetry, the whole molecule should normally be shown, but not usually with all symmetry-generated atoms labelled; the caption should give the symmetry operation relating them to the corresponding labelled atoms or refer to a table for this.

The caption should also state if any or all H atoms, or any other parts of the structure (e.g. disorder components) have been omitted.

Unless there are very good reasons, this figure should show displacement ellipsoids, for which the probability level (%) should be stated in the caption. Atom labels and any other text should not intersect any atoms or bonds, and should be large enough to be clearly legible.

For supplementary packing diagrams, the caption should preferably state the view direction (correctly!) and the unit cell outline should be shown, with the origin and axes labelled. The caption should state what any dashed/dotted lines indicate (most commonly for hydrogen bonds); this applies for all figures. Packing diagrams and other figures that are not significantly discussed should be removed; ‘Fig. 2 shows a packing diagram’ is not a significant discussion!

Stereoviews rarely give any advantage over a well produced single view of comparable overall size. If one is used, any labels must appear, correctly positioned, in both views, not just in one.

Colour is welcomed, but it should have a purpose, e.g. distinguishing different atom types; this is particularly useful for ellipsoid plots, where there is little other available mechanism for making the distinction.

Figures should be numbered and there must be a caption for each figure. They will normally be referenced from the Comment section.They should not be referenced from the Abstract or Related literature.

hkl ranges – see Index ranges

Hydrogen bonding

The author should be urged to present numeric details in a table, using the Comment section to describe overall features, such as chains, sheets, graph-set motifs.

Extensive numerical details in the text instead of a table are undesirable, and repeating significant amounts of the contents of a table in the text should also be avoided. The same applies to molecular geometry (bond lengths, bond angles and torsion angles).

Hydrogen-atom treatment

The treatment of H atoms should be fully reported in _publ_section_exptl_refinement and must agree with the _refine_ls_hydrogen_treatment item in the CIF.

If the refinement of H atoms has involved constraints or restraints, then numerical details must be reported in _publ_section_exptl_refinement. It is not sufficient to reference software defaults since not all readers use the same software.

For the commonly used procedure of riding H atoms, the assumed distances and information about the treatment of U values should be given.

For freely refined H atoms, the range of distances obtained should be stated (with standard uncertainties).

Very often

_refine_ls_hydrogen_treatment mixed

should be replaced by

_refine_ls_hydrogen_treatment constr

In many cases this is a refinement program invention, and authors have not bothered to correct it.

Independent reflections

If the number of independent reflections is different from the number used in the refinement, then this must be clarified with the author and the reason stated in _publ_section_exptl_refinement. Some authors remove large numbers of reflections from the refinement in order to reduce the R factor, without any justification; this is dishonest and should not be permitted.

Index ranges

For area-detector diffractometers the full measured ranges of h, k, l should be reported, not just the unique data set after merging of equivalents. There should be no published entries concerning standard reflections.

If _diffrn_reflns_av_R_equivalents is > 0.10 and markedly higher than the final R factor, some comment should preferably be included in _publ_section_exptl_refinement.

Intensity decay

If this is reported as negative, it should be checked with the author. Negative decay means the standard reflection intensities have increased, which is unusual.


In the Abstract and in the Comment the compound must be fully identified, including solvent and counter-ions. If (as is usual) the title is the compound name, it must also be complete.

Chemical compounds should where possible be given their full name according to IUPAC rules. Although this is checked when possible by the editorial staff, correct naming of a compound is the author's responsibility and ideally should also be checked by the Co-editor and referee(s) if used. The compound name need not be strictly full IUPAC.

All components, in the correct proportions, must also be shown in the chemical scheme (not required for inorganic network compounds).

The scheme should show charges for ionic compounds.

The word ‘phenyl’ should be used only for the unsubstituted phenyl ring, C6H5; otherwise use ‘benzene’ to refer to substituted rings

Correct bracket notation for planes (), directions [] and forms {} should be used.

Unusual abbreviations should be explained in full when first used. Authors should be asked to supply definitions of any nomenclature or usage which is not common in scientific journals.

The word ‘moiety’ is frequently misused. It means ‘half’ or ‘one of two approximately equal parts’ and should not refer to relatively small groups of atoms.

A very useful website for chemical terminology is the so-called IUPAC Gold Book at


The program publCIF will check whether references in the reference list are cited in the text and vice versa. It can also be used to order the reference list correctly.

All references in the list must be cited in publ_section_related_literature. However, it is not necessary that they are all referred to in the Comment section.

In _publ_section_abstract, if, for example, there is a reference to an earlier publication of the structure then the full reference must be cited, e.g. Smith, Jones & Anderson [Chem. Commun. (1967), pp. 408–409].

In other sections, for two authors, the format is, for example, (Smith & Jones, 1988) for more than two authors, the format is, for example, (Allen et al., 1987) with no comma after the first author name.

In _publ_section_references the ordering of references should be:

(1) First, alphabetically by surname of first author, then second author, etc.

(2) Second, numerically by year for the same set of authors.

For identical lists of authors and the same year, the a, b, etc. notation is used.

Examples are:

Lehmler, H. J., Robertson, L. W. & Parkin, S. (2005). Acta Cryst. E61, o3025–o3026.

Lehmler, H. J., Robertson, L. W., Parkin, S. & Brock, C. P. (2002). Acta Cryst. E61, o123–o124.

Drew, M. G., Hall, R. S. & Long, F. I. (2004a). Organometallics, 23, 456–459.

Drew, M. G., Hall, R. S. & Long, F. I. (2004b). J. Med. Chem. 47, 579–586.

Consider the following two references:

Smith, A. B., Jones, C. D., Wolf, E. F., Baird, M. N. & Hunt, G. H. (1994). Organometallics, 13, 123–128.

Smith, A. B., Jones, C. D., Lyle, R. S., Hunt, G. H. & Baird, M. N. (1994). Chem. Rev. 94, 345–380.

In the text of the paper, these must be distinguished as follows:

Smith, Jones, Wolf et al. (1994) and Smith, Jones, Lyle et al. (1994).

Each reference is separated from the next by a blank line.

Page numbers must be inclusive (first–last). If a reference indicates a single-page article, check with the author that this is the case, unless it is a common reference which you know to be single-page.

Check consistency with references in the body of paper (same authors, same years, no references missing or extra in list). If there are problems, ask the author to supply missing/corrected items, or a complete new reference list if several changes are needed. This, and several other useful checks, can be made with the publCIF program.

For software references, addresses should be city and country, but not full address. Version numbers should not be given.

A comprehensive set of examples is available in Notes for Authors.

Refinement details

These should be recorded in _publ_section_exptl_refinement.

Routine structure solution and refinement procedures are not needed and should be omitted.

Comment should be provided here on the treatment of disorder and on non-standard data collection or refinement, etc., including use of constraints and restraints. This is particularly useful if there are checkCIF alerts to be explained.

If the number of independent reflections is different from the number used in the refinement, then this must be clarified with the author.

Reflection observation threshold

The reflection observation threshold is often given as ‘>2sigma(I)’ instead of ‘I>2\s(I)’. Note the need for I before > and correct use of Greek symbol. This is now automatically dealt with when using publCIF.

Related literature

The Related literature section should be kept very brief and not be an extended commentary on the references. Please note that any references given in the (deposited) Comment section will appear in the list of references; authors should be discouraged from including large numbers of references that have only marginal relevance. Self-citation must be reduced to a minimum.

Any descriptive text in this section, such as mentioning a comparison of the reported structure with one or more others, should be kept very brief. Normally, long compound names should not be included in this section. The Related literature section must have some kind of simple sub-division, so that, instead of just ‘For related literature, see: ...’ it says, for example, ‘For general background, see: .... For related structures, see: .... For structure analysis tools used, see: ....’

Residual electron density

If _refine_diff_density_max > 1 or _refine_diff_density_min < 1, then the location of the highest peak/deepest hole should be recorded in _publ_section_exptl_refinement.

Scheme – see Graphics

Software references

All software citations:


are needed. Often one or other of the last two is missing. For each program/package, there must be an entry in the reference list. Check for consistency of these, including the dates.

A reference should be cited for every occurrence of a software package/program; for example

_computing_cell_refinement 'SAINT (Bruker, 1999)'
_computing_data_reduction 'SAINT (Bruker, 1999)'

For the very commonly used program PLATON, the following reference is recommended as standard: Spek, A. L. (2009). Acta Cryst. D65, 148–155.

For all programs beginning with SHELX, the following reference should be used: Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.

For WinGX and the drawing program ORTEP-3 by Farrugia the reference to use is Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849–854.

References are required also for absorption, extinction and absolute structure procedures, if used.

References are not needed for scattering factors from International Tables.

Space-group symbols

Use the correct CIF-defined format, not SHELX style, e.g. P2(1)/c should be 'P 21/c' and Fdd2 should be 'F d d 2'.

Standard reflections

For area-detector data collections

_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?

Standard uncertainties

These are normally required for all interatomic distances (not just bond lengths), bond angles, torsion angles, deviations from mean planes, dihedral angles, ring puckering parameters, etc.

Of course, these are not available if, for example, H-atom parameters have been constrained.

In some other cases, they may also not be provided by software (especially some ring-puckering parameters), and they may not be available for numerical results quoted from other publications or database entries.

They may be essentially meaningless for some averages, and for the sum of angles around an atom (because of ignored covariance terms).

Structural databases

Databases need an appropriate reference, and the database version should be stated, e.g. Cambridge Structural Database, Version 5.33, last update Nov. 2012 (Allen, 2002).


If a molecule/ion has crystallographic symmetry then this should be described in both the Abstract and the Comment. Check for consistency in the chemical formula, value of Z, chemical scheme, and textual description.

Often a symmetry code, e.g. (i), may appear in text and in tables. Each code should refer to only one symmetry operator; you may not be able to deal with this in tables (it will be tidied up in the production of the proofs), because it is handled automatically by the typesetting software, but you should ensure that the author uses unique and consistent symmetry codes in figures, their captions, and the text.

Synthesis – see Compound synthesis


These are normally of two types: selected geometrical parameters and hydrogen-bond data.

If a table is to be published (which means the CIF items are flagged with ‘yes’ or ‘y’ then there must be appropriate text relating to it in the Abstract, although there will not be a specific reference to the table. If hydrogen bonding is mentioned in the Abstract, there should be a table of hydrogen bonds.

For organic compounds and ligands, bond lengths and angles must be unusual for inclusion in a table. For metal complexes, it is usually sufficient to report only bond lengths and angles involving the metal atom(s), and even these may not be necessary.

Text formatting

The length of lines in the CIF is unimportant, except they must be <80 characters. Be careful not to generate longer lines when editing. Avoid hyphenation of words across line breaks.

Spaces are needed after punctuation (period, comma, semi-colon and colon), but no spaces before punctuation, after ([ and before )], and before \%.

Paragraphs in text sections are separated by blank lines.

Ensure that there are no comment lines beginning with # inside semi-colon delimited text blocks; they are treated as normal text!

Common errors include the following:

Spelling of the English language should be either all British or all American. A common error is to use ‘colorless’ in the text and ‘colourless’ in Crystal data, or vice-versa. Other words to watch out for include: neighbouring/neighboring, analogue/analog, labelling/labeling, centre/center.


The Title should usually be the compound name and/or some informative brief text referring to the nature of the compound. However, long systematic names are undesirable.

Additional text (e.g. redetermination of; a neutron study; at high pressure; a strained polycyclic molecule; the first example of) is welcomed, but ‘crystal structure of’ and similar phrases are unnecessary. The word ‘novel’ is overused and rarely justified.

Avoid titles consisting only of a chemical formula.

The first letter of the title should be capital (except for prefixes like trans- or DL-); no capital letters are used for the start of other words.

Transmission factors – see Absorption corrections

Unit-cell parameters: precision

If any cell parameters are reported with a final zero digit and an s.u. of (10) this should be clarified with the author; more often than not, it is a spurious invention of the refinement program!

Weighting scheme

An actual formula should be provided instead of expressions such as ‘based on sigmas’ or ‘counting statistics’.

Remove meaningless terms such as +0.0000P and trailing zeros on all numbers.

5.2. checkCIF alerts

Level C alerts are not usually a problem. Some level B and all level A alerts need to be investigated. Authors should be encouraged, and in some cases required, to provide information in the text sections (usually in _publ_section_exptl_refinement) regarding these problems, even if they have not supplied VRF responses.

5.3. Revisions requiring resubmission (a new CIF)

A complete new CIF is usually only required if there are substantial changes in the numerical sections of the CIF, though it might also be advisable if the text sections need comprehensive revision. A new CIF is needed if further refinement is carried out to deal with problems, and in such cases replacement structure factors will also be needed (and possibly new figures if the structure or displacement parameters change significantly). Resubmission must always be made via by the AUTHOR WEB ADDRESS and not direct to Co-editors, who should refuse to accept any replacement complete CIF. Always make it clear to authors when asking for any type of revision whether a resubmission is required or just minor changes by direct e-mail to the Co-editor.

Examples of revision that would require resubmission are:

     changes in the treatment of hydrogen atoms;
     further investigation of disorder;
     renaming and reordering of atoms to give a sensible scheme;
     the conversion of separate fragments into a properly connected molecule;
     the inclusion of geometry from previously incomplete lists in the CIF;
     an improved correction for absorption etc.

6. Sample e-mails

This section shows the various emails that you will receive from the Editorial Office or can send via your article status page. If you require any of the messages to be customised with your own wording, or you require a particular layout for your email signature, please contact

e-mail 1: New article message

COMMENT: This is a message from the Editorial Office to the Co-editor.


Electronic review 

The article (reference: XX3000) 

Title: New method for structure determination 
Author(s): B. Smith  
Contact author: Professor B. Smith
Contact e-mail:
Paper type: organic compounds
Received: 2 November 2007

has been submitted to Acta Crystallographica Section E 
and is now available from the IUCr web server for review.

The author has included the following comments accompanying the submission:


The review document is available via your status page or at the

If you wish the referees to download the article you can use the
'invite reviewer' facility in your status page or send the referee
a template letter directing them to the REVIEWER's WEB ADDRESS:

You may also use the facilities on your status page to contact the author,
send review comments and request revisions, and notify the author and the
Editorial Office of your decision (accept, reject, withdraw or transfer).
Templates for these actions are also attached to this message (we can
discontinue sending these to you if you work directly through the status

Best wishes


e-mail 2: Referee's invitational letter

COMMENT: sent out by Co-editor when a referee is required


Acta Crystallographica Section E: Structure Reports Online

I would appreciate receiving your comments on the article
(reference: me2001), which has been submitted for
publication in Acta Crystallographica Section E.

Title: New method for structure determination
Author(s): B. Smith

The review documents are available from the following web address:

A referee's report form suitable for return by e-mail is
attached to this message. Please send your comments to me
within 1 week.

If you are unable to review the article within this period
please let me know immediately, so that if necessary it can
be sent to another referee.

Finally, notes for referees can be found at:

Thank you for your efforts on behalf of
Acta Crystallographica Section E.

Best wishes

Referee's report for article me2001

Title: New method for structure determination 
Author(s): B. Smith

1. Is the manuscript worthy of publication?
      Yes, as it is
      Yes, with minor revision
      Yes, but with major revision
      No, not at all

2. Is the work technically sound?
  Does the evidence presented justify the conclusions drawn?

  If not, please specify.

3. Is the presentation as efficient as possible?
  Can any material be omitted or deposited?

  Please specify.

4. Is the choice of journal correct?

5. Have the requirements of Notes for Authors (see been met?

6. Is the Literature adequately cited?

7. Revisions to be made by the author:



e-mail 3: Message for referee follow up


On ?? I sent you paper me2001 for refereeing. Since I have not heard
from you within the expected time, I wonder if everything is all right
and whether I can expect your report in the next few days?

I would appreciate knowing the present situation.

Best wishes


e-mail 4: Message for author follow up

Dear Professor Smith

Your article me2001

Title: New method for structure determination
Author(s): B. Smith

On ?? I e-mailed comments on this manuscript for your further
consideration. In view of the time that has elapsed since I last heard
from you on this matter, I wonder if you are still intending to publish
the manuscript in this journal.

If you are, will you please let me know? If I do not hear from you
within two weeks, I will assume that your plans have changed or
are too uncertain to warrant retention of your manuscript in my 'active'
files. I will then list your manuscript as 'withdrawn'.

If your manuscript is now removed from my 'active' file, it may still be
submitted in the future. It would then be regarded simply as a new
submission and the presently established date of first receipt would no
longer be applicable.

I look forward to hearing from you.

Best wishes


e-mail 5a: Comments to author for simple revision

COMMENT: sent out by Co-editor when no new files are required

Dear Professor Smith

I have now received the referee reports for your article (reference: me2001)

Title: New method for structure determination 
Author(s): B. Smith

Copies of their comments are given below:


Please let me know your response to these comments taking
into account the following comments from me:


Please send me an email indicating how you have responded to each of
the comments. It is not necessary to upload any new files.

Please acknowledge receipt of this message as soon as you see
it, so that I know it has arrived safely.

Best wishes


e-mail 5b: Comments to author for minor revision

COMMENT: sent out by Co-editor when minor corrections (new figures only ) are required

Dear Professor Smith

I have now received the referee reports for your article (reference: me2001)

Title: New method for structure determination 
Author(s): B. Smith

Copies of their comments are given below:


Please let me know your response to these comments taking
into account the following comments from me:


Please send me an email indicating how you have responded to each of
the comments. You should upload new figures or schemes as requested
at the web address:

Please acknowledge receipt of this message as soon as you see
it, so that I know it has arrived safely.

Best wishes


e-mail 5c: Comments to author for major revision

COMMENT: sent out by Co-editor when major corrections (revised CIF) are required

Dear Professor Smith

I have now received the referee reports for your article (reference: me2001)

Title: New method for structure determination
Author(s): B. Smith

Copies of their comments are given below:


Please let me know your response to these comments taking
into account the following comments from me:


Please send me an email indicating how you have responded to each of
the comments. You should upload a new CIF and figures, schemes and
structure factors as requested at the web address:

Please acknowledge receipt of this message as soon as you see
it, so that I know it has arrived safely.

Best wishes


e-mail 6: Acceptance message

Dear Professor Smith

Your article me2001

Title: New method for structure determination
Author(s): B. Smith

has been accepted for open-access publication in Acta Crystallographica Section E.

In order that production work can commence, please go to the address

where you should check and approve the supplementary PDF document, and
complete the acceptance formalities.

You can monitor the progress of your article through the publication system by
going to the web address, and
then entering the reference code (i.e. ng2413) and the name of one of the
authors. When the proofs are ready you will be notified by e-mail and will be
given directions for downloading the file.

I am looking forward to seeing your article in the journal. Thank you for
publishing your work with us.Best wishes


e-mail 6a: Message notifying Editorial Office of acceptance

MESSAGE TO THE Editorial Office.


The article me2001

Title: New method for structure determination 
Author(s): B. Smith

has been accepted for publication in
Acta Crystallographica Section E 


Co-editor reference code: me2001
Contact author: Professor B. Smith
Contact e-mail:
Paper type: organic compounds
Date received: Wed Nov 2 16:52:10 2005



Best wishes


e-mail 7: Rejection letter

Dear Professor Smith

Your article me2001

Title: New method for structure determination
Author(s): B. Smith

has been rejected on the following grounds:

I enclose copies of the referee report. You are welcome to
submit further articles on this subject. Any new article will
be treated as a new submission.

Best wishes


e-mail 7a: Message notifying Editorial Office of rejection

MESSAGE TO THE Editorial Office.


The article me2001

Title: New method for structure determination
Author(s): B. Smith

has been rejected.

Best wishes


e-mail 8: Withdrawal message

Dear Professor Smith

Your article me2001

Title: New method for structure determination
Author(s): B. Smith

has been withdrawn as I have not heard from you
for one month. You may resubmit the paper with suitable changes as
indicated in my previous message, but it must be resubmitted online
where it will be treated as a new submission.

Best wishes


e-mail 8a: Message notifying Editorial Office of withdrawal

MESSAGE TO THE Editorial Office.

The article me2001

Title: New method for structure determination
Author(s): B. Smith

has been withdrawn.

Best wishes


e-mail 9: Third-party submission letter


We will be pleased to consider this manuscript but it must
be submitted by an author. Submission of a scientific manuscript by
a third party is not in accord with IUCr policy for it is
the author's scientific reputation that is at stake, not the third

From the IUCr's point of view, the submission of the CIF by an author
is needed as an implicit guarantee that the work is original, that it is
their own work, that proper credit is given to others, and that the
paper has not been published, is not being considered, and will not
be offered elsewhere while under consideration here. Moreover, it is the
submitting author's responsibility to ensure that all co-authors have a
copy of the final submitted version of the paper.

Best wishes


7. Status system

7.1. Accessing the status system

To access the status system, you should login at

It should then be possible to bookmark your home page. If you have forget your password there is an online password reminder form or you can contact

7.2. Home page

The home page contains the following.

7.3. Article status page

To access an article status page, click on the "details" links on any of the general status report pages, or use the "Paper details" facility or the direct link on your home page to jump directly to the article status page for a particular article.

A general view of an article status page is shown below.

article status page

The page has the following tabs:

(a) Review documents tab - provides links to the review document, CIF, structure factors and other supplementary materials. In addition, links may be available to the proofs as sent to the author (if the article is at the proof stage but not yet published) and the final PDF and HTML versions of the article (if the article is published).

(b) Emails and decisions tab - gives access to all the standard emails (e.g. invite a reviewer, request revisions, accept, reject or withdraw a paper).

(c) History tab - provides a summary of all actions that have been taken in relation to the article.

(d) Search tab - presents a subject search for other articles that contain words similar to those in the title of the current article and an author search for other articles by the authors of the current article.

All PDF and Word documents are anonymised by the system.

7.4. Monthly status alert

You will be sent a monthly status alert, which will ask you to check that the articles shown in the system correspond to those you are handling and that their status is shown correctly by the system.