Rules for authors

1. The Journal of Structural Chemistry publishes, in Russian and English, original, theoretical and experimental research papers providing insight into the structural aspects of chemistry. The papers are divided among the following general sections: The theory of molecular structure and chemical bond; The study of molecular structure by physical methods; The structure of amorphous materials, liquids and solutions; Crystal structures; Supramolecular and nanodimensional systems; Structure of bioactive systems.

No discussion-type papers will be published by the Journal.

2. Manuscripts should be submitted to the Editorial Office of the Journal through the on-line submission system at http://str.niic.nsc.ru. Alternatively, the submission can be made by electronic mail to jsc@niic.nsc.ru (the file size should not exceed 5 MB). For each author, the following information has to be provided: full name, institution, position, full postal address, electronic address. For the corresponding author, contact phone and fax numbers should be provided in addition.

3. Submitted manuscripts will be subject of peer review to assess scientific quality of the contribution, its compliance with the Journal profile and these Rules. The decision on the suitability of a manuscript for publication will be made by the Editorial Board and will take into account the recommendations from the referees. Acceptance 'in the present form', 'minor revisions' or a 'major revision' will be suggested.

4. The text of the manuscript should be typed in Microsoft Word, 1.5 spaced, using Times New Roman font, 12 pt size. Each Table or Figure must be mentioned in the text; their approximate positioning in the paper should be indicated.

5. The manuscripts will be of the three types: Full Paper; Short Communication; Review Paper. Full paper will not exceed 10 journal pages including Figures and Tables. It should clearly describe the results of studies on an up-to-date fundamental scientific problem and should contain scientific novelty. Short Communication is a short, not more than four pages, paper reporting novel results without a detailed description of the experimental procedures. Review Paper will not exceed 50 pages and should provide insight into the state of research in one of areas of structural chemistry with unbiased critical analysis of the literature covering the field.

6. Each manuscript should have a title, authors' names (corresponding author designated with an asterisk), full name(s) and address(es) of the institution(s) where the research was conducted, abstract clearly and concisely stating the results, and up to 10 keywords. In most cases the main body of the manuscript will be divided into sections. The names of main sections may vary but typically include Introduction, Experimental, Results and Discussion, and Conclusions. The list of references is to be given at the end (see examples below). Whenever necessary, the authors will add Acknowledgement(s) (before References) and other sections.

Along with the manuscript, the authors should submit a Graphics for the Table of Contents. The Graphics will consist of a Figure (40´25 mm; preferably in color), Scheme or formula, the authors' names and the paper title.

The authors should follow the International System of Units (SI units) and IUPAC recommendations. All short forms and abbreviations (except for common ones, such as XRD) are explained upon their first appearance in the text. When many short forms and abbreviations are used, a List of Abbreviations section is added (after keywords).

Each Table of numerical data should be given with a number (Arabic numeral) and title. Table headings will indicate the names of the quantities listed and their units. The absence of data is indicated with a long dash. The number of significant figures in the tabulated numerical values should reflect real accuracy of conducted measurements or calculations. The Table may be accompanied with footnotes and comments.

The illustrations (Figures and Schemes) must be clear, with easily readable graphics and notations. Figures should not be overwhelmed with text and unnecessary details; the notations could be replaced with numerical or literal designators explained either in the caption or in the text. In most cases Figures, Schemes and Tables will be inserted in the text of the manuscript with their captions. It is recommended that Figure captions were also provided on a separate page.

References should be enumerated in the order of their appearance in the text in square brackets, and listed at the end of the manuscript. Below examples of correct citations are listed:

Paper in a journal: Lamartine R., Bavoux C., Vocanson F. et al. // Tetrahedron Lett. – 2001. – 42, N 6. – P. 1021.

Book: Perrin D.D., Armarego W.L.F., Perrin D.R. Purification of Laboratory Chemicals. – UK, Oxford: Pergamon Press, 1980.

Collected book: Liquid Crystals / Ed. S.I. Zhdanov. – Moscow: Khimija, 1979.

Paper in a book: Jonson M., Naim M., Nicholson V., Tsai C.-C. In: Graph Theory and Topology in Chemistry / Eds. R.B. King and D.H. Rouvray. – Amsterdam: Elsevier, 1987. – P. 219 – 225.

Program: Sheldrich G.M. SHELX-97, release 97-2. – Germany, University of Goettingen, 1998.

Database: Cambridge Structural Database. Version 5.37. University of Cambridge, UK.

Web publication: Granovskii A.A. http://classic.chem.msu.su/gran/gamess/index.html.

While referencing papers in journals with translated editions, both original and translated versions may be given.

7. Introduction should shortly review the current state of the field in which the study was conducted (citing related work reported by other authors, including very recent work, is highly desirable), state the goals of the study and justify its urgency and fundamental significance. Experimental section should describe used materials, methods of measurement, instrument specifications, programs and methodology. While reporting and discussing results (Results and Discussion), it should be made clear which results were derived in the present study, which facts were taken from other work (with proper citation) and which statements were introduced by the authors in form of postulates, hypotheses or conclusions.

The manuscripts should not present excessively detailed description of experiments, syntheses and methodological approaches, long Tables of numerical, spectroscopic or crystallographic data (for instructions on the preparation of papers reporting crystal structures see Supplementary). Figures and Tables preferably should be combined in order to reduce their number (for instance, one Figure showing several spectra instead of several Figures; one longer Table instead of several short Tables).

The Editors of the Journal keep right to introduce minor reductions and changes to the manuscript.

8. Proofs will be sent to the authors directly, by electronic mail provided with the manuscript. Authors should submit their corrections to the Editorial Office within 48 hours. Changes and additions to the text and Figures are not recommended unless requested by the Editors or referees.

9. Once paper published, the authors will receive an electronic copy of the paper.

10. The Journal of Structural Chemistry is published in two versions. The original version is published by the Siberian Branch of the Russian Academy of Sciences in Novosibirsk (http://jsc.niic.nsc.ru). The other, English version of the Journal, known as 'Journal of Structural Chemistry', is published by Springer in New York (http://www.springerlink.com/content/1573-8779/).

Citing a paper published in the original and English versions of the Journal:

Ojha D.P. Zh. Strukt. Khim. 2006. – 47. – P. 443–448.

Ojha D.P. J. Struct. Chem. 2006. – 47. – P. 427–433.

11. The Journal is surveyed by leading abstract services and databases: Chemical Abstracts, Chemical Titles, Current Contents, Web of Science and others.

Supplementary: Format for papers reporting crystal and molecular structures

Due to a growing number of structural data and increasing role of electronic resources, papers reporting X-ray diffraction data on single crystals and polycrystalline materials should be written according to the following additional rules.

1. For the refereeing purposes, CIF files of the studied structures should be submitted to the Editorial Office together with the manuscript. To generate correct CIF files, the enCIFer editor can be used which is freely available through the web at http://www.ccdc.cam.ac.uk/products/encifer/index.html. Each submitted file must be verified with checkCIF available from http://journals.iucr.org/services/cif/checking/checkfull.html. The referees will be encouraged to verify the presented CIF files and suggest returning the whole manuscript back to the authors for revision or proper explanation, especially in case of level A warnings generated by checkCIF. Warnings of types B and C require clarifying comments in the manuscript.

2. In the Experimental section, basic crystal structure parameters (structural/refined stoichiometry; molecular mass; crystal system; space group; unit cell parameters; the number of formula units per unit cell; calculated density) and essential parameters of the XRD experiment (experimental temperature; size, color and shape of the crystal(s); absorption coefficient; the number of total measured and unique utilized reflections; R-value(s) for equivalent reflections; the number of refined parameters; the final value(s) and type of R-factor; goodness of fit; residual extrema on the electron density map; absolute structure parameter for chiral crystals) should be listed in a Table or in the text. The Experimental section should also report on how the crystals were selected, type of instrument and radiation used, theta-range, if and how absorption correction was applied, as well as any non-standard details of the experiment. The methods and programs used in the structure solution and refinement should be mentioned including the description of how displacement parameters of hydrogen atoms were refined, if constraints/restraints were applied (for example, for disordered fragments), if the rigid-body model was applied and if any non-standard approaches were utilized in the course of solution/refinement.

The results of a powder XRD study should comprise crystal structure data (unit cell parameters, atomic coordinates, site occupation factors, basic interatomic distances, quantitative ratio of phases present in the studied sample, etc.) and should be supported by independently obtained data on the chemical composition of the sample.

3. When a paper reports one crystal structure only, without data derived by other methods, it will be presented as a 'Short communication' and should fit, with all Tables and Figures, in no more than two journal pages. The Abstract then should not exceed 500 characters. The introductory and synthetic parts should be very concise and not exceed, in total, 1500 characters. The main parameters of the XRD experiment and crystal structure data (see previous section) will be given in the main text. Only one Table is allowed that lists atomic coordinates and equivalent thermal parameters for an inorganic structure. One Figure is allowed that shows the molecular structure with thermal ellipsoids and atomic numeration scheme, or the crystal packing of the structure. The main interatomic distances and valent angles may be given in the Figure or its caption. Excessive stereochemical comparisons with literature data should be avoided.

When a paper reports additional data or more than one crystal structure, and assigned by the Editors to 'Short Communications', it should fit in no more than three pages.

4. Crystal data on each structure containing organic carbon should be deposited with the Cambridge Crystallographic Data Centre (CCDC) to the following electronic address: deposit@ccdc.cam.ac.uk. Instructions can be found on the web site www.ccdc.cam.ac.uk. Structural data are freely available from the Cambridge database upon request through the web page www.ccdc.cam.ac.uk/data_request/cif.

The deposition number(s) and the web address should be mentioned in the manuscript. Typically, the following phrase will appear in the Experimental section: 'CIF file containing complete information on the studied structure was deposited with CCDC, deposition number 626122, and is freely available upon request from the following web site: www.ccdc.cam.ac.uk/data_request/cif '. When crystal structure data are listed in a Table in the manuscript, the deposition number(s) should be included in the Table (for each reported structure).

5. Tables of atomic coordinates of structures deposited with CCDC may be included in the paper only if they are no longer than one page and are essential for discussion. Full Tables of interatomic distances and valent angles may be included in the paper only in exceptional cases and only if they do not exceed, in total, one page. Only selected bond lengths and angles that are necessary for discussion may be included in form of a short Table, in the text or in Figure captions. Instead of a long list of same-type bonds and angles, only ranges showing the variation of the values, or the corresponding average values, should be given.

6. Crystal data of studied inorganic structures (crystallographic data, atomic coordinates, interatomic distances and valent angles) will be published in full unless the paper is assigned by the Editors to 'Short Communications' (see section 3). For the structures of high complexity the Table of interatomic distances and valent angles may be replaced with a description in the text of the most critical and/or average values, as indicated in the previous section. It is recommended that such structures were deposited with the Inorganic Crystal Structure Database, (ICSD) to the following electronic address: crysdata@fiz-karlsruhe.de. The deposition number(s) and name of the database should be mentioned in the manuscript in this case, for example 'CIF file with the complete structural information obtained was deposited with the Inorganic Crystal Structure Database (ICSD, https://icsd.fiz-karlsruhe.de/), deposition number CSD 423175'.

7. When a paper reports data on molecular structures obtained by quantum-mechanical calculations, the programs used should be mentioned (previously published and commonly used programs are preferred), as well as the method used, characteristics of the basis (minimal, extended, AO type, etc.). The bond length values are to be given with the accuracy down to 10-2 Å, and valent angles to 10-2 o, after averaging using several bases. The information on torsion angles for conformational isomers should be accompanied by the estimation of energy barrier values that separate the conformational states of the species studied.

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