frequently asked questions

Questions

1. What material will I receive from Chester?
2. What is checked in Chester?
3. Where do I send the accepted CIF?
4. Where can I find the Notes for Authors for Acta Crystallographica Section E?
5. What is the address for submitting CIFs to Acta Crystallographica Section E?
6. How do I find out the status of a paper?
7. Should the bonds and angles involving H atoms be included in the CIF?
8. If authors supply H-atom geometry, how should this be sent to Chester?
9. Should a description of the hydrogen bonding be included in the CIF if it is present in the structure?
10. Which values in the CIF should be rounded? Is this done automatically?
11. Can additional schemes be included?
12. Does atom labelling have to be totally consistent?
13. What is the policy on duplicate submissions?
14. What should be entered for the _diffrn_standards_* CIF data names when an area detector has been used?
15. Where should least-squares-planes data be entered in the CIF?
16. What is the rule for references? For several references with the first author in common, should these be in date order?
17. How should CSD refcodes be referenced?
18. What is the best way to include any comments or requests regarding the post-acceptance processing of a paper?
19. References: Otwinowski & Minor: Center rather than Centre in a US address?
20. How should a patent be referenced?

Answers

1. What material will I receive from Chester?
   A review PDF containing (a) the preprint generated from the CIF, (b) the supplementary materials (including the Comment and experimental text, the scheme and any figures), (c) the check and duplication reports including any author responses to validation alerts, and (d) an ellipsoid plot generated from the CIF. In addition, you will receive the CIF and structure factors.
   
   
2. What is checked in Chester?
   The checkCIF data-validation checks are made and a duplication check is made against the CSD or ICSD. All the checks are automatic. No manual checking of e.g. numerical values in the text or figure labelling is performed.
   
   
3. Where do I send the accepted CIF?
   Co-editors should upload the final accepted CIF via the web.
   
   
4. Where can I find the Notes for Authors for Acta Crystallographica Section E?
   http://journals.iucr.org/e/services/authorservices.html
   
   
5. What is the address for submitting CIFs to Acta Crystallographica Section E?
   http://journals.iucr.org/services/submitbdye.html or cifpub@iucr.org
   
   
6. How do I find out the status of a paper?
   Visit http://journals.iucr.org/e/services/authorservices.html or look up the information via your status page.
   
   
7. Should the bonds and angles involving H atoms be included in the CIF?
   If H atoms have been refined, then complete geometry for them MUST be in the submitted CIF, and a summary of the results (e.g. min. and max. C-H distances) should be given in the _publ_section_exptl_refinement section.
   If H atoms have not been refined, geometry is not required, but its inclusion in the complete CIF lists (unflagged for publication) is welcomed.
   
   
8. If authors supply H-atom geometry, how should this be sent to Chester? Is a complete CIF preferred, or is it acceptable to send replacement bonds and angles loops or extra bonds and angles?
   A complete new CIF should be supplied.
   
   
9. Should a description of the hydrogen bonding be included in the CIF if it is present in the structure?
   If H bonding is discussed in the paper, then sufficient numerical information should be given; although this could be spelled out in the Comment section, a separate table is preferable (and is easily prepared, especially with the HTAB instruction if SHELXL is being used).
   It is not necessary to insist on having H-bonding details and discussion in all cases, for example if the author is not interested in this (any more than we insist on discussion of any other aspect of the results). However, if a Co-editor believes that an important feature of a structure ought to be discussed, it is a matter for debate with the author; this is part of the peer-review process. We don't necessarily accept what authors submit without change.
   
   
10. Which values in the CIF should be rounded? Is this done automatically?
    Adjustment of number of decimal places is now done in the production of the final publication so it is not necessary to make these changes in the CIF. The section editors will act as a final check during proof-reading. The following adjustments are made:
    
    

    Formula mass	2	_chemical_formula_weight
    Calculated density	3	_exptl_crystal_density_diffrn
    Wavelength	5	_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 coeffs	3	_exptl_absorpt_correction_T_min
    		_exptl_absorpt_correction_T_max
    Crystal dimensions	1 or 2 (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_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	_refine_ls_shift/su_max
    		(If after rounding we get 0.000 put as < 0.001)
    Electron density extremes	2	_refine_diff_density_max
    		_refine_diff_density_min
    Cell measurement temperature	not more than 1	_cell_measurement_temperature

    
    
    
11. Can additional schemes be included?
    There is no reason why additional chemical schemes cannot be included in a paper; they will be treated just like other graphics.
    
    
12. Does atom labelling have to be totally consistent?
    
    
13. What is the policy on duplicate submissions?
    For any structure which has been previously reported, a further report should provide some kind of significant improvement, either in the quality of the structure determination or in the conclusions drawn from it. It is likely the latter case would be published elsewhere rather than in Section E. Any redetermination MUST make appropriate reference to earlier published work.
    If a structure has already been published and is not in the relevant database, the database managers need to be made aware of this, as it should not happen.
    
14. What should be entered for the following CIF data names when an area detector has been used? _diffrn_standards_number _diffrn_standards_interval_time _diffrn_standards_decay_%
    De facto, most people don't do anything equivalent to measuring standard reflections for area detector experiments. Any variations in incident intensity are usually dealt with by the various `frame scaling' procedures used (e.g. SADABS for Bruker/Siemens and DENZO etc. for Nonius) and can't easily be unravelled from other corrections made. In a large number of cases, the relevant CIF items are left as question marks by authors, causing a minor checking alert. Setting them to zero is an assumption; it isn't a recommendation, it's recognition of common practice.
    Please note that `every 0 reflections' and `frequency: 0 min' will not appear in the final paper, neither will the zero intensity decay if there are no standards. This will be taken care of by the Editorial Staff when the proofs are produced.
    
    
15. Where should least-squares-planes data be entered in the CIF?
    In the _geom_special_details field.
    
    
16. What is the rule for references? For several references with the first author in common, should these be in date order?
    References are listed in strict alphabetical order. References with identical authors are listed in date order. If there is a reference by a single author, this is listed before any papers written by that author with other authors, e.g.:
    Smith, A. (1984)
    Smith, A. & Brown, C. (1985)
    Smith, A., Jones, B. & Brown, C. (1996)
    Smith, A, & Smith, D. (1994)
    Smith, A, & Smith, D. (1996)
    
    
17. How should CSD refcodes be referenced?
    The CSD could be referenced as follows: 'SEBAAC01 in the Cambridge Structural Database; Allen, 2002)' and then add to reference list: Allen, F.H. (2002). Acta Cryst. B58, 380-388.
    
    
18. What is the best way to include any comments or requests regarding the post-acceptance processing of a paper?
    The accept facility in the status system has a field for comments to the Editorial Office. These comments are e-mailed automatically when the "commit" button is clicked to accept the article.
    
    
19. References: Otwinowski & Minor: Center rather than Centre in a US address?
    Yes.
    
    
20. How should a patent be referenced?
    The correct form is
    Farbenfabriken Bayer Aktiongesellschaft (1968). French Patent No. 1537299.
    
    

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