These Notes are divided into the following sections:
These Notes are intended to provide Co-editors of Acta Crystallographica Section C: Crystal Structure Communications 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 Editor of the journal whenever unanticipated problems occur. His contact details are:
A. Linden, Institute of Organic Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland (e-mail: alinden@oci.uzh.ch)
The Managing Editor who is responsible for the technical aspects of the journal's production can also be contacted for advice.
Peter Strickland
Managing Editor
International Union of Crystallography
5 Abbey Square
Chester
CH1 2HU
England
E-mail: med@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 emails to the author and the Editorial Office in Chester. If you have any problems or questions concerning this system please contact support@iucr.org.
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.
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.
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
Switzerland
E-mail: gk-iucr@ethz.ch
Please make sure that the Editor of Acta 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.
Co-editors are requested to inform the Chester office if they require a break from their duties, giving as much notice as possible.
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 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 transfers copyright 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.
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:
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 email.
(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, and if appropriate may act as the sole reviewer. 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 email 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:
The procedures are described in detail below. Articles may go through a number of revision cycles before acceptance or rejection/withdrawal.
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).
Once the article is ready for publication the following procedure should be followed:
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 Editor, then to the Editor-in-Chief.
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:
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. The mechanism is as follows:
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.
Authors will be asked to transfer copyright to the IUCr 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 copyright transfer may not be appropriate e.g. if an author is restricted by Government regulations. In these cases the final article will not carry a copyright notice.
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.
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.
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.
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.
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.
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.
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.
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 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.
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.
Absolute structure – see Anomalous scattering effects
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.
Abstract
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.
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 comprehensible without reference to the rest of the paper.
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.
A _publ_section_synopsis section is required for inorganic submissions.
Acknowledgements
If there are no acknowledgements, check with the author that this is intentional.
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 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 racemic structures (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) 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)' 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 names (including H atoms) should be sensible.
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
This section should contain the following: the reasons for the study, the origin of the material studied, relevant prior studies of this class of material, any novel aspects of the coordination, bonding, geometry, conformation or crystal packing. Note that if a study warrants little discussion, (i.e. in the opinion of the referee(s) and the Co-editor the Comment section does not provide significant added value to the numerical data freely available in the CIF), the submission may be better suited to publication in Acta Crystallographica Section E.
Compound identification
In the Abstract and in the Comment the compound must be fully identified, including solvent and counterions.
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, but lists of spectroscopic data should not be in the published text unless assignments are made. The information for publication should be recorded in _publ_section_exptl_prep. More extensive information can be included in the various _special_details sections of the CIF.
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.
| Formula mass | 2 | _chemical_formula_weight |
| Calculated density | 3 | _exptl_crystal_density_diffrn |
| Wavelength | 5 (or 4) | _diffrn_radiation_wavelength |
| Theta ranges (cell and data collection) | 1 | _cell_measurement_theta_min _cell_measurement_theta_max _diffrn_reflns_theta_max |
| mu (in mm-1) | 2 | _exptl_absorpt_coefficient_mu |
| Transmission coefficients | 3 | _exptl_absorpt_correction_T_min _exptl_absorpt_correction_T_max |
| Crystal dimensions | 1 or 2 (usually, depending upon apparent precision) | _exptl_crystal_size_max _exptl_crystal_size_mid _exptl_crystal_size_min |
| R values | 3 | _refine_ls_R_factor_obs _refine_ls_R_factor_gt _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 |
| Goodness of fit | 2 | _refine_ls_goodness_of_fit_all _refine_ls_goodness_of_fit_obs _refine_ls_goodness_of_fit_gt _refine_ls_goodness_of_fit_ref |
| Intensity decay | not more than 1 | _diffrn_standards_decay_% |
| Shift/su | 3, but if after rounding we get 0.000 put as < 0.001 | _refine_ls_shift/su_max |
| Electron density extremes | 2 | _refine_diff_density_max _refine_diff_density_min |
| Cell measurement temperature | not more than 1 | cell_measurement_temperature |
Diffractometer
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.
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), should be reported in _publ_section_exptl_refinement.
In any relevant Figure, the caption should indicate whether all disordered components are shown or, for example, only the major component.
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.
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 PPh~3~ 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, 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 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.
Figures should be numbered, and referred to in the text sections. There must be a caption for each Figure.
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
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 the text. 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.
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.
Nomenclature
In the Abstract and in the Comment the compound must be fully identified, including solvent and counterions. 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, C~6~H~5~; 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 terminolgy is the so-called IUPAC Gold Book at http://gold.zvon.org/.
References
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 _publ_section_comment, _publ_section_exptl_prep and _publ_section_exptl_refinement: 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.
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.
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.
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:
_computing_data_collection
_computing_cell_refinement
_computing_data_reduction
_computing_structure_solution
_computing_structure_refinement
_computing_molecular_graphics
_computing_publication_material
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.
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 5.24 (Allen, 2002).
Symmetry
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
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 Comment 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 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 ortho-, 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.
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 email from the Editorial Office).
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.
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 support@iucr.org.
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 Contact author: Professor B. Smith Contact 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[Back]
COMMENT: sent out by Co-editor when a referee is required
Dear
Acta Crystallographica Section C: Crystal Structure Communications
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:
========================================================================
[Back]
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[Back]
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[Back]
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 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[Back]
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 email 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[Back]
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 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: 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.[Back]
Best wishes
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[Back]
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 Contact author: Professor B. Smith Contact e-mail: bs@iucr.org Paper type: organic compounds Date received: Wed Nov 2 16:52:10 2005 Comments: ************************************************************************ Best wishes[Back]
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[Back]
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[Back]
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[Back]
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[Back]
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[Back]
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[Back]
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[Back]
Download checklist in PDF format.
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 support@iucr.org.
The home page contains the following.
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.
All PDF and Word documents are anonymised by the system.
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.