notes for Co-editors

These Notes are divided into the following sections:

1. Introduction
2. General background information
3. Procedure for handling submissions
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 C: Structural Chemistry with guidance on handling of papers and acceptance criteria, as well as detailed editorial guidelines. The article handling procedures described are for the online submission and review system.

Co-editors and referees are requested to follow the publication and scientific standards set down in these guidelines as closely as possible. This will ensure a uniform level of acceptance and presentation for all Section C papers. While these guidelines are intended to underpin the review process, it is the scientific judgement of the Co-editors that is the principal arbiter in the decision to accept or reject a submission.

A reviewer must also be familiar with the Section C submission requirements as detailed in the current Notes for Authors. These are the minimum criteria for submitted data and text. Manuscripts not meeting these criteria should be highlighted by the automatic data-validation tests performed on all submissions. Information about the submission requirements is given in Section 5.

Co-editors are encouraged to consult with the Section Editors of the journal whenever unanticipated problems occur. Their contact details are:

A. Linden, Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland (e-mail: anthony.linden@chem.uzh.ch)

P. R. Raithby, Department of Chemistry, University of Bath, Bath BA2 7AY, UK (e-mail: p.r.raithby@bath.ac.uk)

The Managing Editor who is responsible for the technical aspects of the journal's production can also be contacted for advice.

Sean Conway
Managing Editor (Acta Cryst. C)
International Union of Crystallography
5 Abbey Square
Chester
CH1 2HU
England

E-mail: sc@iucr.org
Fax: 44 1244 314888
Telephone: 44 1244 342878

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

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 CEO 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 papers by Co-editors in IUCr Journals is strongly encouraged. It is, however, important to ensure that all papers are handled with the same degree of impartiality. In order to avoid any semblance of partiality, papers 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 papers 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 informally at each IUCr Congress and 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 Samar Hasnain. His contact details are given below:

Dr Andrew J. Allen
National Institute of Standards and Technology
100 Bureau Drive
Gaithersburg
MD 20899-8523
USA

E-mail: andrew.allen@nist.gov

Please make sure that the Section Editor of Acta Cryst. C 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 Chester office (usually the Managing Editor) 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 http://journals.iucr.org/c/services/submitinstructions.html. The submission procedure involves the following stages:

Stage 1

The author provides e-mail details and selects the article category. For WORD submissions, authors upload a WORD document, a CIF for any reported structure and the associated structure factor or Rietveld data file(s). For CIF submissions, a CIF and structure factor or Rietveld data file(s) are uploaded. 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 licencing 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:

• EDITOR WEB ADDRESS - this is the page that is linked to the article status page. It should be used for accessing and viewing the review material. The review material includes a REVIEW PDF and all the files uploaded by the author (WORD document, CIF, structure factors, illustrations). The REVIEW PDF incorporates a preprint of the article (including all figures and schemes), as well as a checkCIF report, a duplication report and an ellipsoid plot generated from the CIF. All the files, including the WORD document, CIF and checkCIF report, will be available from this address. You can also use this address to upload corrected WORD documents, CIFs and other files. At the acceptance stage, you may wish to use this page to upload WORD documents and/or CIFs that you have edited yourself; this ensures that this corrected version is the one that gets accepted and not the original version.
  
• REVIEW WEB ADDRESS - this is to be used by any reviewers that you may invite. The page allows files to be viewed or downloaded only.
  
• AUTHOR WEB ADDRESS - this is the address that the author uses to upload revisions.

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.

(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 e-mail.

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

(3) One or two referees may be assigned to review a manuscript according to its difficulty. The Co-editor can act as referee. Referees should be expert in the topic of the paper 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 e-mail that includes a Referee Report form (e-mail 2) to a reviewer. A time limit of two weeks 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 three 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:

• Accept
• Simple revision (no further files to be uploaded by the author)
• Minor revision (only graphics files to be uploaded by the author)
• Major revision (CIF and other files to be uploaded)
• Reject
• Withdraw
• Accept and transfer

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 e-mail 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. For a structural report, 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" e-mail 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 article 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 e-mail. 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" e-mail (e-mail 5a). When all necessary changes have been agreed with the author, edit the WORD document or CIF accordingly, upload the revised file(s), 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 WORD document or 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" e-mail (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 WORD document or CIF accordingly, upload the revised WORD document or 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 WORD document and/or CIF. This is usually because revision involves further refinement, or there are numerical errors or omissions in the WORD document and/or 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" e-mail (e-mail 5c) to the author, which asks the author to upload a new WORD document and/or 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:

• (1) You should login to the status system and access the article via the article status page.
• (2) Click on the review documents tab to go to web page containing all the files.
• (3) Upload all final files and click on "revision complete" when you have finished.
• (4) Click on the emails and decisions tab, then click on "accept paper for publication".
• (5) Follow instructions regarding e-mails to be sent. As well as the acceptance e-mail (e-mail 6), the accept facility has a field for comments to the Editorial Office. The comments will be sent be sent by e-mail to the Editorial Office (e-mail 6a).
• (6) Click on the "commit" button to update the status of the article in the IUCr database, send the e-mail to the authors and notify the Editorial Office. The accepted files will then be uploaded into the production system at the Editorial Office.

3.6. Rejection procedure

The rejection procedure is as follows:

• (1) You should login to the status system and access the article via the article status page.
• (2) Click on the emails and decisions tab, then click on "reject paper".
• (3) Follow instructions regarding e-mails to be sent. The rejection e-mail (e-mail 7) should be edited to include the Co-editor assessment and Referee Report to the author indicating the reason for the rejection. As well as the rejection e-mail, the rejection facility has a field for comments to the Editorial Office. The comments will be sent by e-mail to the Editorial Office (e-mail 7a)
• (4) Click on the "commit" button to update the status of the article in the IUCr database, send the e-mail to the authors and notify the Editorial Office.

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 Editor, 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:

• (1) You should login to the status system and access the article via the article status page.
• (2) Click on the emails and decisions tab, then click on "withdraw paper".
• (3) Follow instructions regarding e-mails to be sent. The withdrawal e-mail (e-mail 8) should be edited as necessary to indicate the reason for the rejection. As well as the rejection e-mail, the rejection facility has a field for comments to the Editorial Office. The comments will be sent by e-mail to the Editorial Office (e-mail 8a).
• (4) Click on the "commit" button to update the status of the article in the IUCr database, send the e-mail to the authors and notify the Editorial Office.

3.8. Accept and transfer procedure

There is a general transfer mechanism within the online submission and review system that allows a Co-editor to transfer and accept an article to a journal other than one on which they usually work. The main idea of the procedure is to avoid multiple reviewing of an article by different Co-editors and reviewers.

It is important to remember that Acta Cryst. E is an open-access journal requiring authors to pay to publish their article, so papers should not be transferred from Acta Cryst. C to Acta Cryst. E. If you consider that a paper you are handling is more appropriate for publication in Acta Cryst. E then you should inform the author that the paper is unsuitable for Acta Cryst. C but might be suitable for Acta Cryst. E or a similar journal.

The general transfer mechanism between other IUCr journals is as follows:

• (1) Carry out the review as usual unless it is immediately clear that the article should be in another journal (in this case an early decision as to whether to continue with the article or to ask the authors to resubmit to another journal should be made).
• (2) After the review has been completed and a transfer looks appropriate, consult with a Section or Main Editor of the new journal about whether a transfer makes sense.
• (3) Consult with the author giving reasons why a transfer would be appropriate. Use the template e-mail (e-mail 9), available from the "email" tab on the article status page to contact the author.
• (4) If the author agrees to the transfer, click on the "decisions" tab on the article status page then click on "accept and transfer".
• (5) Follow instructions regarding e-mails to be sent. The "accept and transfer" e-mail (e-mail 9a) should be edited as necessary.
• (6) Click on the "commit" button to update the status of the article in the IUCr database, send the e-mail to the authors and notify the Editorial Office. The article will be transferred and the accepted files will then be uploaded into the production system at the Editorial Office.

3.9. Status reports

If an author or Co-editor wishes to find out the status of an article they can visit the URL http://journals.iucr.org/c/services/authorservices.html.

3.10. Licencing

Authors will be asked to agree a licence during the submission process. In cases where this is not done, the matter will be followed up by the IUCr Editorial staff. In certain circumstances licencing may not be appropriate e.g. if an author is restricted by Government regulations.

3.11. 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 10 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 C. Papers should be free from logical or numerical error and the results presented clearly. The basic criterion is that a paper should make an original and substantial contribution to the field. All papers, regardless of their origin, should receive comparable treatment.

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

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 http://wdc.iucr.org is also a resource for selecting referees. Other search tools for selecting referees are also available in the article status page.

4.3. Critique papers

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

4.4. Duplicate and related 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 Section Editor or 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 Section 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 an article 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 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 WORD document, 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 paper as the date upon which the manuscript was received in Chester. If the paper 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 printed as the date on which the last required item is received by the Managing Editor. Proofs are prepared in pdf format and the author is informed by e-mail that they are ready for downloading. The author is expected to return corrections to the proofs within fourteen days to the Managing Editor. The Section Editor also reviews all proofs carefully at the same time as the authors; if significant changes are required as a result of this editorial review, the authors will be contacted immediately via the Editorial office.

5. Detailed editorial guidelines

The purpose of this section is to promote consistency in the treatment of submissions, and to draw attention to the points that most often need to be checked and amended. Co-editors should draw the authors' attention to these points when requesting revisions. This information will also be made available to authors to encourage them to produce good quality submissions in the first place. A sample review checklist is given in Section 7.

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

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

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.

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. The experimentally determined T_min and T_max values should be reported and not those estimated theoretically from the crystal size.

Abstract

If the compound name is not included in the title, it should be given.

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.

The most important aspects and results of the study should be summarized. Abstracts that say only that a compound has been prepared and its crystal structure determined are of little value. Avoid saying that a certain aspect will be discussed – summarize the finding instead.

Any crystallographic symmetry of molecules or ions should be stated.

There should be no crystal data (cell parameters, space group, etc.) in the Abstract unless there is good reason.

Avoid specific atom numbers in the Abstract, which should be capable of being understood without reference to the rest of the paper.

References should be avoided in the Abstract. An exception would be when the paper reports a redetermination of a structure (see References for example citation).

Only one paragraph is allowed in the Abstract. See also Keywords.

Acknowledgements

If there are no acknowledgements, you will be asked whether this is intentional, in case they have been omitted accidentally.

Anomalous scattering effects

Absolute structure is relevant in any non-centrosymmetric space group. Authors should be aware of the difference between absolute structure and absolute configuration. To improve the precision of the absolute structure parameter, the use of a large fraction of the complete set of Friedel pairs in the data set is strongly recommended.

If the space group is non-centrosymmetric and there are significant anomalous scattering effects (usually elements > Si with Mo radiation, several O atoms or heavier with Cu radiation and good data), the absolute structure parameter (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, because having the structure inverted by mistake can introduce other errors or bias.

For non-centrosymmetric structures with no significant anomalous scattering effects and the precision of the absolute structure parameter renders the analysis inconclusive, if authors merge Friedel-pair reflections before final refinement, they should mention that fact in the Refinement details section of the paper and not report a value for the Flack parameter in the CIF. If the molecule is chiral, the merging of Friedel pairs is not recommended; 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 absolute configuration of a chiral compound has been assumed from the synthesis, or assigned arbitrarily, this should be stated.

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 structures of racemates (not just centrosymmetric structures, but any containing mirror or glide planes, or improper rotation axes of any kind).

The chemical scheme and the molecular structure as shown (usually in Fig. 1) should be of the same absolute configuration. The name of the compound should 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 cite the method, for example, ‘Flack & Bernardinelli (1999, 2000)’. 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 Refinement details section of the paper, 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 and simple. Chemical and crystallographic numbering should be in agreement wherever possible.

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

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.

Lists of geometry should be in a 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 Refinement details section of the paper.

Check the consistency in the number of atoms and the 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. 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 they would if the H atoms were refined; similarly for geometry parameters (usually 3 decimal places for distances and whole degrees for angles).

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

Values calculated by including atoms from other asymmetric units must have the symmetry code included with the atom label and the associated symmetry operator defined (or a pointer given to a table or caption where it is defined). Symmetry codes should be consistent within the text, tables and figures for any given structure (i.e. the code numbers for a specific symmetry operator in the text and the corresponding table or figure must be the same).

Authors and addresses

One full forename for each author is preferred.

If there are more than five authors, there will be a checkCIF A-level alert; you will need to specify the role of each author by including a Validation Response Form in the CIF.

Addresses a, b, c etc. should 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

Compound identification

In the Abstract and Results and discussion sections, the compound should 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, reaction times, recrystallization procedure, melting points, optical rotation etc. Other characterization data (chemical analysis, spectroscopy etc.) may be included,and lists of spectroscopic data should include assignments. The information for publication should be recorded in Synthesis and crystallization section of the paper (authors are not restricted by this title and have free reign to provide their own appropriate section titles). More extensive information can be included in the various _special_details sections of the CIF or as Supporting information.

Crystal colour

The colour declared in _exptl_crystal_colour should agree with any description in the Synthesis and crystallization section of the paper.

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 the Synthesis and crystallization section of the paper. 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.

_chemical_formula_weight

_exptl_crystal_density_diffrn

_diffrn_radiation_wavelength

_cell_measurement_theta_min

_cell_measurement_theta_max

_diffrn_reflns_theta_max

_exptl_absorpt_coefficient_mu

_exptl_absorpt_correction_T_min

_exptl_absorpt_correction_T_max

_exptl_crystal_size_max

_exptl_crystal_size_mid

_exptl_crystal_size_min

_refine_ls_R_factor_obs

_refine_ls_R_factor_all

_refine_ls_wR_factor_all

_refine_ls_wR_factor_obs

_refine_ls_wR_factor_gt

_refine_ls_wR_factor_ref

_diffrn_reflns_av_R_equivalents

_refine_ls_goodness_of_fit_all

_refine_ls_goodness_of_fit_obs

_refine_ls_goodness_of_fit_gt

_refine_ls_goodness_of_fit_ref

_diffrn_standards_decay_%

_refine_ls_shift/su_max

_refine_diff_density_max

_refine_diff_density_min

_cell_measurement_temperature

Diffractometer

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

Dihedral angles

Discussion of dihedral angles involving groups that are not approximately planar is meaningless. One often occurring example 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; such information should not be used to extend discussions with little content.

Disorder

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) and restraints or constraints used, should be reported in in the Refinement details section of the paper.

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

Experimental section

This normally consists of two sections. The first section, normally called Synthesis and crystallization, concerns synthesis and sample preparation (see Compound synthesis), and the second concerns structure solution and refinement (see Refinement details). Experimental details do not usually belong in the Abstract or Results and discussion sections.

Extinction coefficients

Extinction coefficients with values <3sigma from zero are insignificant and should not be given or used in the refinement.

Extra tables (non-standard)

Information on adding extra non-standard tables to a CIF can be found at the online help page 'Extra tables in CIF'.

Geometry tables – see Atom and geometry tables

Graphics

Check the scheme (chemical formula diagram) for agreement with the overall formula. All entities in the structure should be present, including counter-ions and solvent in the appropriate stoichiometric ratio. The correct stereochemistry must be included and be consistent with the structure model.

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

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

For organic and metal-organic papers, Fig. 1 is usually a view of the molecular structure. Sufficient atom labels (with no parentheses and with H atoms not labelled) 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. If H 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 it is not usually necessary to label more than a few symmetry-related atoms; 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 packing diagrams, the caption should state the view direction or orientation and the unit cell outline should be shown, with the origin and axes labeled, or the axes directions drawn at the side of the diagram. 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 discussed in any detail 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 should appear, correctly positioned, in both views, not just in one.

Figures should be numbered, and referred to sequentially in the text sections. There should be a caption for each Figure.

hkl ranges – see Index ranges

Hydrogen bonding

Numeric details should be presented in a Table, with the Results and discussion (or similar) section used to describe the overall features and networks formed, such as chains, sheets or 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

If the refinement of H atoms has involved constraints or restraints, then numerical details should be reported in Refinement details section of the paper. 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 results from a default of the refinement program.

Independent reflections

If the number of independent reflections is different from the number used in the refinement, then this should be clarified by the author and the reason stated in the text.

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 Refinement details section of the paper.

Intensity decay

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

Introduction section

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.

Keywords

At least five preferred keywords describing the areas covered by the paper should be included. In a CIF, these will come under the data name _publ_section_keywords. Examples might include “crystal structure”, “pharmaceuticals”, “metal-organic frameworks”, “coordination polymers”, “water clusters”, “powder diffraction” etc.

Nomenclature

In the Abstract and Results and discussion sections, the compound should be fully identified, including solvent and counter-ions. If the title includes the compound name, it should also be complete.

Chemical compounds should where possible be given their full name according to IUPAC rules. Although this is checked by the editorial staff, and created for the author if necessary, correct naming of a compound is the author's responsibility.

All components, in the correct proportions, should 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 will 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 be used to refer to relatively small groups of atoms.

A very useful website for chemical terminology is the so-called IUPAC Gold Book at http://goldbook.iupac.org/.

References

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

In the text (_publ) sections of the paper, 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 should 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 should be inclusive (first–last).

Check consistency with references in the body of paper (same authors, same years, no references missing or extra in list). If there are problems, you will be asked 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 (available from http://publcif.iucr.org).

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

Further examples are available in Notes for Authors.

The program publCIF (available from http://publcif.iucr.org) 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.

Refinement details

These should be recorded under a suitable heading, e.g. refinement, and usually form part of the Experimental section.

Routine structure solution and refinement procedures are not needed and should be omitted; only include details of non-routine procedures or properties of the structure.

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.

Details of twinning or the use of SQUEEZE should be included here – see SQUEEZE and Twinning.

If the number of independent reflections is different from the number used in the refinement, then you will be asked to clarify this.

Refinement instruction files

A refinement instruction file should be included for each data block in the CIF using the data name _iucr_refine_instructions_details. If the refinement was carried out using SHELXL-2013 or later, then the refinement instructions will be present in the CIF under the data name _shelx_res_file and should be left as such along with its checksum. Also, do not remove any reflection data appended to the CIF, e.g. _shelx_hkl_file and its associated checksum.

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 the Greek symbol.

Residual electron density

If a validation alert of any level is present for _refine_diff_density_max or _refine_diff_density_min, then the location of the highest peak/deepest hole should be recorded in the Refinement details section.

Scheme – see Graphics

Software references

All software citations:

_computing_data_collection
_computing_cell_refinement
_computing_data_reduction
_computing_structure_solution
_computing_structure_refinement
_computing_molecular_graphics
_computing_publication_material
_exptl_absorpt_process_details

are needed. For each program/package, there should be an entry in the reference list. Check for consistency of these, including the dates.

Some examples of very commonly used programs and their recommended standard references are:
PLATON: Spek, A. L. (2009). Acta Cryst. D65, 148–155.
SHELXL: Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
publCIF: Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.
ORTEP-3 for Windows: 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.

Results and discussion section

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 the 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 etc. A detailed comparison with any closely related published results is encouraged. The discussion of the 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.

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’.

SQUEEZE

If the SQUEEZE routine has been used to handle disordered solvent (use with caution!) the contents of the .sqf file generated (if PLATON is used) should be included in the CIF. Details of the number and volume of voids per unit cell, estimated electron count per void and the estimated solvent content of the structure deduced therefrom should be included in the Refinement details section. It is recommended that the reported formula, formula weight, F(000), density and linear absorption coefficient included the true estimated solvent content of the crystal. The correct value of the linear absorption coefficient is important if numerical or analytical absorption corrections are applied. Such absorption corrections usually need to be repeated once the true content of the crystal has been established.

Standard reflections

For area-detector data collections when decay is not monitored, the CIF can be filled out as follows to avoid validation alerts.

_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?

Standard uncertainties (denoted s.u.)

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

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 also appear in the main body of the article.

Databases need an appropriate reference, and the database version should be stated, e.g. Cambridge Structural Database, Version 5.24 (Allen, 2002).

In the reference list, database entries can be included as:
Robertson, L. (2014). Private communication (refcode JIPFAQ). CCDC, Cambridge, England.

Symmetry

If a molecule/ion has crystallographic symmetry then this should be described in both the Abstract or Results and discussion sections. 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 the text and in Tables and Figures. 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 you use unique and consistent symmetry codes in Figures, their captions, and the text.

Synopsis

A _publ_section_synopsis section is required for all submissions. This should be one or two sentences that describe the main findings of the article. A suitable and interesting graphic should also be provided for inclusion in the Table of Contents.

Synthesis and crystallization – see Compound synthesis

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.

Text formatting

The length of lines in the CIF is unimportant, except they should 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) and before \%A, but no spaces before punctuation, after ([ and before )], and before \%.

Paragraph breaks in text sections are created by inserting blank lines.

Entries in the reference list should be 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:

• / instead of \ when defining special characters
• A instead of \%A for the Angstrom symbol
• ^o^ instead of \% for the degrees symbol
• Greek letters spelt out instead of coded, e.g. sigma for \s, eta for \h
• Chemical formulae in text blocks without subscripts

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

Title

The title should usually be an interesting short description of the content of the paper. Descriptive text (e.g. redetermination of; a neutron study; at high pressure; a strained polycyclic molecule; the first example of) is welcomed. The title could also include the compound name(s) and some informative brief text referring to the nature of the compound. Long systematic names are undesirable and can be added to the Abstract.

“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 ortho-, trans- or DL-); no capital letters are used for the start of other words.

Transmission factors – see Absorption corrections

Troubleshooting

If you encounter problems with CIF validation or CIF syntax errors that cannot be solved, don't hesitate to contact the Managing Editor of Section C (journals.iucr.org/services/contactus.html) for assistance.

Twinning

Details of the handling of any twinning, including the type of twinning, the transformation matrix relating the twin components, the integration procedure (were reflections belonging to all or only one of the lattice orientations integrated) and the major twin component fraction should be reported in the Refinement details. The numbers of non-overlapping reflections from each twin component and the number of overlapping reflections should be given.

Unit-cell parameters: precision

If any cell parameters are reported with a final zero digit and an s.u. of (10) this should be checked; more often than not, it is a spurious addition by the refinement program! In such cases the s.u. is (1) and the trailing zero on the parameter should be deleted (for example, the COLLECT software on a KappaCCD was known for this).

It is recognized that diffractometer software packages currently produce unit cell parameters with far greater precision than is realistic. However, it is recommended that authors do not apply some random factor to bring the precision to more realistic levels (at least without stating the fact in the Refinement section), because a reader cannot tell if the precision has been adjusted post-integration or if it is the true diffractometer result and a sign that the crystal quality is very poor.

Validation Response Form (VRF)

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 and included in the CIF, preferably with the addition of appropriate explanatory text in the published experimental section of the article. A completed VRF will look something like:

# start Validation Reply Form
_vrf_CHEMW03_6
;
PROBLEM: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside...
RESPONSE: SQUEEZE used to remove disordered diethyl ether solvent molecule, but the reported formula includes the solvent. See _refine_special_details.
;
# end Validation Reply Form

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

Under the new submission system you may reecive papers that contain a data-validation response to a level A checkCIF alert. If you require assistance in assessing the response, you should contact the current Data-Validation Editor (whose name will be given in the new article e-mail from the Editorial Office).

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 e-mails 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 e-mail signature, please contact support@iucr.org.

e-mail 1: New article message

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

Dear  

Electronic review 
----------------- 

The article (reference: XX3000)  

Title: New method for structure determination  
Author(s): B. Smith   
Submitting author: Professor B. Smith
Submitting author e-mail: bs@iucr.org
Paper type: organic compounds
Received: 2 November 2005

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

The author has included the following comments accompanying the submission:

-----------------------------------------------------------------  
AUTHOR COMMENTS WILL APPEAR HERE
-----------------------------------------------------------------  

The review document is available via your status page or at the
EDITOR WEB ADDRESS:

 http://submission.iucr.org/submit/c/review_address/FKAzx5i3USWNnken/me2001

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:

 http://submission.iucr.org/submit/c/review_address/ZpxtVaeIcRfNrq1M/me2001

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
system).


Best wishes

e-mail 2: Referee's invitational letter

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

Dear

Acta Crystallographica Section C: Structural Chemistry

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

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

The review documents are available from the following web address:

http://submission.iucr.org/submit/c/review_address/ZpxtVaeIcRfNrq1M/me2001

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:

http://journals.iucr.org/c/services/referees/notes.html

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

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 
   http://journals.iucr.org/c/services/authorservices.html) been met?

6. Is the Literature adequately cited?

7. Revisions to be made by the author:

========================================================================

e-mail 3: Message for referee follow up

Dear

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

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:

------------------------------------------------------------------------
INSERT REFEREE COMMENTS HERE
------------------------------------------------------------------------

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

------------------------------------------------------------------------
INSERT YOUR COMMENTS HERE
------------------------------------------------------------------------

Please send me an e-mail 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

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:

------------------------------------------------------------------------
INSERT REFEREE COMMENTS HERE
------------------------------------------------------------------------

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

------------------------------------------------------------------------
INSERT YOUR COMMENTS HERE
------------------------------------------------------------------------

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

 http://submission.iucr.org/submit/c/review_address/Svzc5lo0TDxy9xqW/me2001

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

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:

------------------------------------------------------------------------
INSERT REFEREE COMMENTS HERE
------------------------------------------------------------------------

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

------------------------------------------------------------------------
INSERT YOUR COMMENTS HERE
------------------------------------------------------------------------

Please send me an e-mail 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:

 http://submission.iucr.org/submit/c/review_address/Svzc5lo0TDxy9xqW/me2001

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 publication.

Please note that the final accepted version of your CIF 
is attached to this message.

You can monitor the progress of your article through the
publication system by going to the web address
http://journals.iucr.org/services/status.html, and then
entering the reference code (i.e. me2001) 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

NOTE: IF YOU SEND AN ACCEPTANCE MESSAGE TO THE AUTHOR FROM THE
ARTICLE STATUS PAGE, THERE IS NO NEED TO SEND A SEPARATE 
MESSAGE TO THE Editorial Office.

To: checkin@iucr.org

The article me2001

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

has been accepted for publication in
Acta Crystallographica Section C 

************************************************************************
TRANSMITTAL INFORMATION

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

Comments:



************************************************************************

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

NOTE: IF YOU SEND A REJECTION MESSAGE TO THE AUTHOR FROM THE
ARTICLE STATUS PAGE, THERE IS NO NEED TO SEND A SEPARATE 
MESSAGE TO THE Editorial Office.

To: checkin@iucr.org

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

NOTE: IF YOU SEND A WITHDRAWAL MESSAGE TO THE AUTHOR FROM THE
ARTICLE STATUS PAGE, THERE IS NO NEED TO SEND A SEPARATE 
MESSAGE TO THE Editorial Office.
To: checkin@iucr.org

The article me2001

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

has been withdrawn.

Best wishes

e-mail 9: Message to propose transfer

COMMENT: sent out the author when a transfer to another journal is proposed

Dear Professor Smith

I am writing to you concerning your article (reference: me2001)

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

The referees have recommended transfer to Acta Crystallographica Section E.
Please confirm that you would like to go ahead with the transfer, and
I will then send you further details of how to proceed.

Best wishes

e-mail 9a: Message for notifying author of acceptance and transfer

NOTE: ACCEPTANCE AND TRANSFER SHOULD ONLY BE CARRIED OUT VIA THE
ARTICLE STATUS PAGE. THE Editorial Office WILL
BE INFORMED WHEN YOU USE THIS FACILITY.

Dear Professor Smith

Your article me2001

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

has been transferred to Acta Crystallographica Section E and 
accepted for publication.

You can monitor the progress of your article through the
publication system by going to the web address
http://journals.iucr.org/services/status.html, and then
entering the reference code (i.e. me2001) 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 10: Third-party submission letter

Dear


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
party's.

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

http://wdc.iucr.org

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 support@iucr.org.

7.2. Home page

The home page contains the following.

• (1) Personal details - these are your details in the World Directory of Crystallographers. They can be edited by following the links "View/edit personal details" or "Edit e-mail details". Making changes here will update your entry in the World Directory, but currently will not change your details in the submission system. If your details need to be updated in the submission system, contact support@iucr.org.
• (2) Useful links - these are links to online resources for Co-editors.
• (3) Withdraw or reject paper - this is a facility to allow you to withdraw or reject an article, and also to send an e-mail to the author.
• (4) Paper details - this allows you to jump directly to the article status page for a particular article.
• (5) Co-editor information - this provides information about the articles you are handling. The information that is available is as follows:
  • (a) Delayed papers - a list of any articles that you are handling that have been under review for more than 2 months. The list can be sorted by "Co-editor Code", "Journal", "Author", "Category" and "Status". "Details" buttons provide onwards links to the article status pages.
  • (b) Papers under review - a list of all your articles that are currently under review. This page is updated daily.
  • (c) Papers not yet published - a list of all your articles that are currently under review or in the press. This page is updated daily.
  • (d) Full status list - the same content as the printed status list, i.e. all the articles that have been handled in the last year. This page is updated weekly.
  • (e) View statistics - "number of papers received", "time to reach a decision" and "withdrawal and rejection rate" as given in the printed status list, plus plots against the journal average for the last year and since records began. This page is updated monthly.
• (6) Summary box - this provides the number of submissions assigned to you as a Co-editor this month, plus whether you are "active" (i.e. some Co-editors ask not to be assigned articles if away on an extended trip).

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.

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.