Dalton Transactions

AN INTERNATIONAL JOURNAL OF INORGANIC CHEMISTRY

Incorporating Acta Chemica Scandinavica

Instructions for Authors (2004)

Also see: www.rsc.org/illustrations and www.rsc.org/electronicles

CONTENTS
1.0 General policy 1.1 Conditions governing acceptance 1.2 Submission of articles Administration and publication procedure Presentation of papers 3.1 Organization of material 3.2 Brevity 3.3 Linguistic and typographical conventions 3.4 Formulae and gures 3.5 Presentation of experimental data 3.6 Authentication of new compounds 3.7 Bibliographic references, notes and footnotes 3.8 Nomenclature 3.9 Units and symbols 3.10 Guidelines on submitting les for proof preparation Supplementary information service 4.1 Preparation and submission of material 4.2 Availability Publication of X-ray crystallographic work 5.1 Title and summary 5.2 Presentation of crystal data in the manuscript 5.3 Supplementary data required for assessment and/or deposition 5.4 Reference to crystallographic work published in a preliminary communication 5.5 Reference to unpublished crystallographic work Powder X-ray diraction data 6.1 Unrened powder diraction data 6.2 Rened powder diraction data (where atomic coordinates have been determined) Dalton Communications 7.1 Organization of Communications Letters Publication of theoretical and computational papers

1.0

General policy

2.0 3.0

4.0

5.0

6.0

Dalton Transactions embraces all aspects of the chemistry of inorganic and organometallic compounds, including biological inorganic chemistry and solid-state inorganic chemistry; the application of physicochemical techniques to the study of their structures, properties and reactions, including kinetics and mechanisms; new or improved experimental techniques and syntheses. The journal is a medium for reporting selected original and signicant contributions to new chemical knowledge. All contributions are judged on the criteria of (i ) originality and quality of scientic content and (ii ) appropriateness of the length to content of new science. Thus, papers reporting results which would be routinely predicted or result from application of standard procedures or techniques are unlikely to prove acceptable in the absence of other attributes which themselves make publication desirable. Although short articles are acceptable, the RSC strongly discourages fragmentation of a substantial body of work into a number of short publications. Unnecessary fragmentation will be a valid reason for rejection of manuscripts. In addition to full papers, Dalton Transactions also publishes Communications and Letters (see Sections 7 and 8). Papers which mainly emphasise the novel properties, applications or potential applications of materials may be more suitable for submission to Journal of Materials Chemistry. Examples of such properties are listed in Section 1 of Journal of Materials Chemistry Information for Authors, see www.rsc.org/is/journals/current/jmc/mapifa.htm 1.1 Conditions governing acceptance

7.0 8.0 9.0

10.0 Molecular modelling guidelines 11.0 Publication of stability constant measurements 12.0 Publication of X-ray absorption spectroscopy work 13.0 Animal welfare

Contributions which have appeared or have been accepted for publication with essentially the same content in another journal or which incorporate freely available printed work will not be published in the Journal. This restriction does not apply to results previously published in materially abbreviated form, as a paper presented at a symposium, as a preliminary communication, as a letter to the Editor of some other periodical or as a patent. However, the acceptance of a contribution for Chemical Communications or as a Dalton Communication does not guarantee that the corresponding full paper will be accepted for Dalton Transactions; although publication of a full
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account is strongly encouraged, its acceptability will depend on whether or not it contains signicant new details, new interpretations or new results. Contributions are accepted by the RSC on the understanding that the authors (a) have obtained any necessary authority for publication, and (b) will execute a formal licence granting the RSC exclusive licence under any copyright therein. Authors are solely responsible for the factual accuracy of their contributions. Since the RSC reserves the right to retain all typescripts sent to it, authors are advised to keep copies. When contributions have been submitted for publication the authors are not at liberty, save by permission of the RSC, to withdraw or delay them or to publish them elsewhere until after publication by the RSC. 1.2 Submission of articles

After les have been uploaded: (g) Licence to Publish (see http://www.rsc.org/is/journals/ current/coplic.htm) After e-submission your le will be acknowledged by the Editorial Oce as soon as possible. Authors should contact the Editorial Oce if they have not received an acknowledgement within 4 working days. Authors should not forward more than one version of their manuscript or submit the manuscript by post or e-mail. For manuscripts submitted online a printed copy of the manuscript will not be required. 1.2.3 Postal submission of articles. Where electronic submission is not possible. Authors are advised that electronic submission of manuscripts can expediate the publication process. Typescripts should be addressed to: Dr. Jamie Humphrey, Managing Editor, Dalton Transactions The Royal Society of Chemistry, Thomas Graham House, Science Park, Milton Road, Cambridge, UK CB4 0WF. E-mail: dalton@rsc.org, Fax: 44 (0) 1223 420247, Tel: 44 (0) 1223 420066. Authors from the Americas may address their manuscripts to: Professor John Arnold, Associate Editor for the Americas, Dalton Transactions Department of Chemistry, University of California, Berkeley CA 94720-1460 E-mail: dalton@socrates.berkeley.edu, Fax: 1 510 525 6975, Tel: 1 510 643 5181. Four copies of the typescript (a top copy and three good quality copies) are required, together with any crystallographic material, such as CIF les, for the referees and/or deposition where applicable (see Section 5.3). For full papers containing material previously published in preliminary form (in whatever journal) then three copies of the preliminary communication are also required. Copies of any related, relevant, unpublished material should also be provided. 1.2.4 Requirements for revised articles and material for proof preparation. Please note that when an article is accepted for publication, a Microsoft Word (or similar native format) version of the text is required for proof preparation, along with separate copies of the electronic copies of any artwork, in either TIFF, EPS or PDF format. Chemical structure diagrams may be submitted as CS ChemDraw, ChemWindows or ISIS draw les. Unfortunately, PDF les containing text and encapsulated graphics are not acceptable at the proof preparation stage. Revised manuscripts may be sent to the Editorial Oce by electronic le upload (http://www.rsc.org/submissions). The revised les should be sent in the formats given in the separate Guidelines on submitting les for proof preparation given in Section 3.10.

Authors are encouraged to send submissions to the Journal in electronic form using the RSC e-submission service (http://www.rsc.org/submissions). Articles sent in this way will be considered for online refereeing (where this is possible). 1.2.1 RSC Author templates. The formats of these templates resemble the journal layout and are designed to give authors a clearer idea of the length and layout of their nal paper. Please note that the use of templates is optional and not a requirement for submitting work to Dalton Transactions. Authors not wishing to use the template should follow the guidelines below. On submitting their manuscripts, authors are encouraged to supply the names and addresses of 23 potential referees. For a Dalton Communication authors should briey indicate in a covering note or letter the reasons why they feel that rapid publication of their work is justied. Owing to the nonavailability of many referees in JulyAugust each year, authors are advised to limit their submissions during this period in order to minimize delays. All authors submitting work for publication are required to sign a Licence to Publish (see http://www.rsc.org/is/journals/ current/coplic.htm). All submissions should be accompanied by a completed form, without which publication cannot proceed. Rapid publication is aided by careful preparation of text and illustrations. Particular attention is drawn to the use of (i) SI units and associated conventions, (ii) IUPAC nomenclature for compounds (see http://www.rsc.org/is/journals/authrefs/ jappdx.htm) and (iii) standard methods of literature citation. 1.2.2 Online submission of articles [E-submissions]. Online submission web page: http://www.rsc.org/submissions Ideally, articles should be converted from their native word processor format to a single PDF le for e-submission. Submission of a PDF facilitates online refereeing and allows manuscripts to be handled more accurately and eciently by the Editorial Oces. Alternatively a Microsoft Word le, may be uploaded. The RSC e-submission service allows any number of les to be uploaded to either the Cambridge or USA Dalton Oce. The following les and information should be provided: (a) A PDF version of the manuscript as a single le (containing text and gures) (b) Crystallographic data in CIF format (if appropriate, see Section 5.0) (c) Data for deposition with the ESI service (if appropriate, see Section 4.0) (d) Details of any relevant preliminary Communications (please give reference or include PDF le) (e) Names of potential referees (f ) A justication of why the work merits urgent publication if the submission is a Communication
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2.0

Administration and publication procedure

Receipt of a contribution for consideration will be acknowledged immediately by the Editorial Oce, by e-mail if an address is supplied. The acknowledgement will indicate the paper reference number assigned to the contribution. Authors are asked to quote this number on all subsequent correspondence. Papers that are accepted must not be published elsewhere except by permission of the RSC. Submission of a manuscript will be regarded as an undertaking that the same

material is not being considered for publication by another journal. Conditions governing acceptance are available from the Editorial Oce. The paper is usually sent simultaneously to at least two referees, whose names are not disclosed to the authors. On the basis of the referees reports, the Editor decides whether the paper is suitable for publication, either unchanged or after appropriate revision. This decision and relevant comments of the referees are communicated to the author. Dierences of opinion are mediated by the Editor, possibly after consultation with further referees, or, in the last resort, by the Editorial Board. When rejection of a paper is recommended, the Editor will inform the author. Authors have the right to appeal to the Editorial Board if they regard a decision to reject as unfair. Acceptance of a paper is conrmed when a manuscript is passed for editing. The author then receives a PDF proof for checking. The Society supplies a PDF reprint le. Checking of proofs is the authors responsibility. Particular attention should be paid to numerical data both in tables and in the text, references, structural formulae and diagrams. An author may be required to pay the cost of any extensive changes made at the proof stage (other than the correction of printers errors). So far as possible, essential changes should be made without altering the length of the text, or at the end of a paragraph. The standard signs for proof correction set out in British Standard BS 5261: Part 2 (1976) may be used: these are conveniently summarized in the pamphlet Authors alterations cost money and cause delay . . . which can be purchased from the British Printing Industries Federation (11 Bedford Row, London, UK WC1R 4DX). However, the author may prefer simply to put a line through the incorrect characters and write the correct version in the margin. Corrections should be made in ink, clearly and without ambiguity, and any queries from the editorial sta on the query sheet should be answered fully.

In view of the space available graphics should be as clear as possible. Simple schematic diagrams or reaction schemes are preferred to ORTEP-style crystal structure depictions and complicated graphs, for example. The graphic used in the Contents entry need not necessarily appear in the article itself. Authors should bear in mind the nal size of any lettering on the graphic. For examples of the graphical contents entry check the online journal (www.rsc.org/dalton). 3.1.3 Summary. Every paper for the Journal must be accompanied by a summary (50250 words) setting out briey and clearly the main objects and results of the work; it should give the reader a clear idea of what has been achieved. The summary should be essentially independent of the main text; however, names, partial names or linear formulae of compounds may be accompanied by the numbers referring to the corresponding displayed formulae in the body of the text. No summary is required for Letters to Dalton Transactions. 3.1.4 Introduction. This should give clearly and briey, with relevant references, both the nature of the problem under investigation and its background. 3.1.5 Results and discussion. It is usual for the results to be presented rst, followed by a discussion of their signicance. Only strictly relevant results should be presented and gures, tables, and equations should be used for purposes of clarity and brevity. The use of ow diagrams and reaction schemes is encouraged. Data must not be reproduced in more than one form, e.g. in both gures and tables, without good reason. 3.1.6 Experimental. Descriptions of experiments should be given in detail sucient to enable experienced experimental workers to repeat them; the degree of purity of materials should be given, as should the relative quantities used. Descriptions of established procedures are unnecessary. Standard techniques and methods used throughout the work should be stated at the beginning of the section. Apparatus should be described only if it is non-standard; commercially available instruments are referred to by their stock numbers (e.g. Perkin-Elmer 457 or Varian HA-100 spectrometers). The accuracy of primary measurements should be stated. Unexpected hazards encountered during the experimental work should be noted. In general there is no need to report unsuccessful experiments. 3.1.7 Acknowledgements. Contributors other than coauthors may be acknowledged in a separate paragraph at the end of the paper; acknowledgements should be as brief as possible. 3.1.8 Dedications. Personal dedications of an appropriate nature may be included as a footnote to the title of the paper. Dedications for signicant birthdays (from 60 years onwards) and in memoriam dedications would be considered appropriate. Other forms of dedication may require approval of the Editorial Board. 3.1.9 Bibliographic references and notes. These should be given on a separate sheet at the end of the manuscript; for details see Section 3.7. 3.1.10 Cover artwork. Cover artwork is normally invited by the Editor. However, if you wish to submit artwork for the cover of the issue in which your article is to appear it will be considered. The image should be in electronic form; PICT, TIF or EPS formats are preferable. The artwork should be 600 dpi resolution or better.
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3.0

Presentation of full papers

Every latitude, consistent with brevity, in the form and style of papers is permitted, and no rigid pattern for either is prescribed. The suggestions outlined here are for guidance only. For the format of Communications and Letters, see Sections 7.0 and 8.0. 3.1 Organization of material

3.1.1 Title. A paper should have a short, straightforward title directed at the general reader. Lengthy systematic names and complicated and numerous chemical formulae should therefore be avoided where possible. The use of non-standard abbreviations and symbols in a title is not encouraged (see Section 3.3.2 for terms that do not need to be dened). Brevity in a title, though desirable, should be balanced against its accuracy and usefulness. The use of Series titles and Part numbers in titles of papers is strongly discouraged. Instead the Series title and Part number can be included as a footnote to the rst page together with a reference (reference 1) to the preceding Part. When the preceding part has been submitted to the Society but is not yet published, the paper reference number should be given. 3.1.2 Graphical contents entry. Graphics are included in the Contents list. The format incorporates a small graphic (maximum size 8 cm wide 4 cm high) alongside one sentence of text, which should be presented in such a way as to encourage further perusal of the article, by highlighting the novelty and main feature(s) of interest; excessive lists of results and, in particular, cumbersome formulae should therefore be avoided.

3.2

Brevity

For reasons of economy, brevity in the presentation of papers is essential. Authors should note that the following practices are likely grounds for rejection of a manuscript, or acceptance only after substantial revision. (a) Unnecessary division of work into separate parts of a series of papers. (b) Submission of fragmentary work which can be included in a larger article. (c) Undue elaboration of hypotheses. (d ) Over-detailed and verbose exposition of ideas. (e) Excessive use of diagrams; for example, a straight-line plot can be adequately expressed as an equation together with, if necessary, a table of deviations. ( f ) Duplication of data in text, tables and gures, etc. (g) Descriptions of slight variations of essentially the same technique. 3.3 Linguistic and typographical conventions

3.3.1 Grammar and spelling. Standard English or American spelling is used but consistency should be maintained within a paper. 3.3.2 Abbreviations. The following common initial letter abbreviations may be used without denition both in the text and titles of articles: bp, m/m, mp, v/v, 1-D, 2-D, 3-D (one-, two- and three-dimensional), AA (atomic absorption), AO (atomic orbital), BLYP (BeckeLeeYangParr), BP (Becke Perdew), CD (circular dichroism), CFSE (crystal eld stabilization energy), CI (chemical ionization), COSY (homonuclear/ two-dimensional correlation spectroscopy), CP MAS (crosspolarization magic angle spinning), CT (charge transfer), CV (cyclic voltammetry), CVD (chemical vapour deposition), DEPT (distortionless enhancements by polarization transfer/ techniques), DF (density functional), DTA (dierential thermal analysis), EAN (eective atomic number), EI (electron impact), ENDOR (electron nuclear double/double-beam resonance), ES (electrospray), ESR/EPR (electron spin resonance), EXAFS (extended X-ray absorption ne structure), FAB (fast atom bombardment), FT (Fourier transform), GC (gas chromatography), GLC (gas-liquid chromatography), GTO (Gaussian-type orbital), HF (HartreeFock), HOMO (highest occupied molecular orbital), HPLC (high-performance liquid chromatography), HRMS (high-resolution mass spectrometry), IGLO (individual gauge for dierent localized orbitals), IR (infrared), LCAO (linear combination of atomic orbitals), LCGTO (linear combination of Gaussian types), LDF (local density functional), LFSE (ligand-eld stabilization energy), LLCT (ligand-to-ligand charge transfer), LMCT (ligand-tometal charge transfer), LSD (local spin density), LSDA (local spin density approximation), LUMO (lowest unoccupied molecular orbital), MCD (magnetic circular dichroism), MD (molecular dynamics), MINDO (modied immediate neglect of dierential overlap), MLCT (metal-to-ligand charge transfer), MM (molecular mechanics), MMCT (metal-to-metal charge transfer), MNDO (modied neglect of diatomic overlap), MO (molecular orbital), MOCVD (metal-organic chemical vapour deposition), MP (MllerPlesset), MRI (magnetic resonance imaging), MS (mass spectrometry), NHE (normal hydrogen electrode), NIR (near-infrared), NLO (non-linear optical), NMR (nuclear magnetic resonance), NOE (nuclear Overhauser eect), NOESY (nuclear Overhauser eect/enhancement spectroscopy), PES (photoelectron spectroscopy), SCE (saturated calomel electrode), SCF (self-consistent eld), SEM (scanning electron microscopy), SOMO (singly occupied molecular orbital), STO (Slater-type orbital), TEM (transmission electron microscopy), TGA (thermogravimetric analysis), TLC (thinlayer chromatography), TOCSY (total correlation spectroscopy), TOF (time-of-ight), UV (ultraviolet), VIS (visible),
4

VSEPR (valence-shell electron pair repulsion), VWN (Vosko WilkNusair), XAFS (X-ray absorption ne structure), XANES (X-ray absorption near-edge structure), YAG (yttrium aluminium garnet). Other such abbreviations should be dened at rst mention, as should abbreviations for ligands, reagents, etc. with the following exceptions: Hacac (acetylacetone, pentane-2,4-dione), amino acids (all fully protonated, Ala alanine, Arg arginine, Asn asparagine, Asp aspartic acid, Cys cysteine, Gln glutamine, Glu glutamic acid, Gly glycine, His histidine, Ile isoleucine, Leu leucine, Lys lycine, Met methionine, Phe phenylalanine, Pro proline, Ser serine, Thr threonine, Trp tryptophan, Tyr tyrosine, Val valine), 2,2 -bipy (2,2 -bipyridine), 4,4 -bipy (4,4 bipyridine), H2cat (catechol, benzene-1,2-diol), cod (cycloocta1,5-diene), cot (cycloocta-1,3,5,7-tetraene), Cp (cyclopentadienyl), Cp* (pentamethylcyclopentadienyl), Cy (cyclohexyl), cyclam (1,4,8,11-tetraazacyclotetradecane), dabco (1,4diazabicyclo[2.2.2]octane), depe [1,2-bis(diethylphosphino)ethane], dien (diethylenetriamine, 3-azapentane-1,5-diamine), dme (1,2-dimethoxyethane), dmf (dimethylformamide), H2dmg (dimethylglyoxime, butane-2,3-dione dioxime), dmpm [bis(dimethylphosphino)methane], dmso (dimethyl sulfoxide), DNA (deoxyribonucleic acid), dppe [1,2-bis(diphenylphosphino)ethane], dppf [1,1 -bis(diphenylphosphino)ferrocene], dppm [bis(diphenylphosphino)methane], H4edta [ethylenediaminetetraacetic acid, (ethylenedinitrilo)tetraacetic acid], en (ethylenediamine, ethane-1,2-diamine), et [bis(ethylenedithio)tetrathiafulvalene], Fc (ferrocene), HEPES [buer, 4-(2hydroxyethyl)-1-piperazineethanesulfonic acid], hmpa (hexamethylphosphoramide), Him (imidazole), nbd (norbornadiene, bicyclo[2.2.1]hepta-2,5-diene), NBS (N-bromosuccinimide), HOAc (acetic acid), H2oep (2,3,7,8,12,13,17,18-octaethylporphyrin), H2ox (oxalic acid), H2pc (phthalocyanine), phen (1,10-phenanthroline), pmdien (N,N,N ,N ,N -pentamethyldiethylenetriamine), py (pyridine), Hpz (pyrazole), RNA (ribonucleic acid), H2salen [bis(salicylidene)ethylenediamine], tcne (tetracyanoethylene, ethenetetracarbonitrile), tcnq [tetracyanoquinodimethane, 2,2 -(cyclohexa-2,5-diene-1,4-diylidene)bis(propane-1,3-dinitrile)], terpy (2,2 :6 ,2 -terpyridyl), thf (tetrahydrofuran), tmen (N,N,N ,N -tetramethylethylenediamine), Tp [hydrotris(pyrazol-1-yl)borate], H2tpp (5,10,15,20tetraphenylporphyrin), tren [tris(2-aminoethyl)amine], trien (triethylenetetramine), TRIS [tris(hydroxymethyl)aminomethane], ttf (tetrathiafulvalene), H2ttp (5,10,15,20-tetratolylporphyrin), tu (thiourea), the more common crown ethers (x-crown-y, e.g. 15-crown-5, 1,4,7,10,13-pentaoxacyclopentadecane) and macrocycles ([x]aneEy where E is N, S etc., e.g. [15]aneN4, 1,4,8,12-tetraazacyclopentadecane). 3.3.3 Use of italics. (a) Foreign words and phrases and Latin abbreviations are given in italics: e.g., in toto, in vivo, ca., cf., i.e., etc. (b) In the names of chemical compounds or radicals italics are used for prexes (other than numerals or symbols) when they dene the positions of named substituents, or when they dene stereoisomers: other prexes are printed in roman. (Note: Initial capital letters are not to be used with italic prexes or single-letter prexes: full stops are not to be associated with letter prexes.) Examples: o-, m- and p-nitrotoluenes, but ortho-, meta- and para- compounds (o-, m- and p- are used only with specic names; ortho-, meta- and para- are used with classes), N,N-dimethylaniline, trans- and cis-bis(glycinato)platinum(), gem- and vic-diols, benzil anti-oxime. (c) The names of periodicals or their abbreviations are set in italics.

3.3.4 Headings. (a) Main sections (Experimental, Results and discussion, etc.): side-heading, bold, rst initial capital letter only, no nal fullstop. (b) Main side-heading: bold, rst initial capital letter only, no nal fullstop. (c) Subsidiary side-heading: bold, rst initial capital letter only, nal fullstop. (d ) Further subdivision: italic, rst initial capital letter only, nal fullstop. Examples:

( f ) The key number for a compound may be used in the cursive text and Tables to avoid repetition of long chemical names. Example:

Experimental
Preparation of the thiolate complexes Bis(benzenethiolato)bis(dimethyldithiocarbamato)[N,Ndimethylhydrazido(2 )]molybdenum(VI) 10. Method 1. Benzenethiol (1 g) was added to . . . 3.4 Formulae and gures

( g) Reference to compounds in the summary by key number alone is discouraged, since a summary should be comprehensible without reference to the body of the paper. 3.4.2 Electronic submission of structure diagrams. The RSC requests ChemDraw-produced structure diagrams, reaction schemes, etc., to be provided in the appropriate electronic format. The ChemDraw preference settings are as follows. Drawing settings: chain angle 120 ; bond spacing 20% of length; xed length 0.43 cm; bold width 0.056 cm; line width 0.016 cm; margin width 0.044 cm; hash spacing 0.062 cm. Text settings: font for both new captions and atoms labels 7pt Arial/ Helvetica; fractional character widths enabled. Files produced using ChemWindow or ISIS/Draw can also be supplied. For ChemWindow, authors should save the le to disk as <lename>.CHM. ISIS/Draw les should be exported as <lename>.TGF. Bold and hashed bonds should be used to show stereochemistry. Compounds should be numbered with bold arabic numerals without parentheses (1, 2, and 3, etc.). Single column (8.3 22.8 cm) layout is preferred; for exibility, however, double column (17.1 22.8 cm) is acceptable. 3.4.3 Figures. (a) Figures must bear the names of the authors and the number of the gure. (b) Illustrations should be supplied at their nal size for oneor two-column format, to enable reproduction without reduction. A single column format is preferred. Maximum width: single column 8.3 cm, double column 17.1 cm. Maximum depth: 23.3 cm. (c) If oversized gures cannot be avoided then these should be prepared about twice the required size, and be appropriate for reduction. If gures exceed 20 25 cm then smaller photocopies should be supplied for submission to the referees. (d ) Designs should be simple with thick lines (1 point) and lettering should be in 8 point type. Lines should not be too thin (<1 point). Given lines must be of even thickness, angles neat, and curves smooth. Particular care should be taken with pairs of crystal structure diagrams for stereoscopic viewing and the thickness of lines in spectra: for good reproduction an adequate line thickness is essential. (e) Graphs should have only the requisite minimum of scale divisions (not less than three points) marked by numerals, and the scale lines should not normally be continued into the body of the gure. ( f ) Graphs in any one paper should be drawn to the same scale when convenient, and scale markings should be identical when possible so that the graphs may be placed adjacent on the page. Two curves drawn to dierent scales can be shown on one graph by having the appropriate scales on the left-hand and the right-hand side. The use of both right- and left-hand axes
5

The purpose of all illustrative matter in a paper is to clarify the arguments and descriptions rather than to duplicate them. The RSC strongly encourages the use of displayed formulae, particularly in the form of schemes where the details of a reaction sequence are often more easily understood when illustrated than when described in the text. All formulae and gures should be clearly drawn, and in the case of gures, provided with captions. Blocks of formulae do not need captions. In addition to the details given below the information available at www.rsc.org/illustrations may be of use when preparing artwork. To facilitate rapid processing of your work and to avoid omissions please ensure that submitted manuscripts clearly indicate the desired location of unnumbered graphics in the text, e.g. <structures 13 here>. 3.4.1 Structural formulae. (a) Inorganic formulae (i.e. compounds containing at least one metal atom) should be numbered with bold arabic numerals (1, 2, etc.); non-inorganic formulae should be numbered with bold roman numerals (I, II, etc.). (b ) Structural or displayed formulae must be carefully and accurately drawn or typed on a separate sheet, rather than inserted into the text, although a marginal indication of where they are to go in the text is desirable. (c) Formulae inserted into the body of the text (as distinct from those displayed separately) should be written on one line if possible, e.g. [Cu2(-Cl)2(OR)4] and [NiR(PPh3)2(C CHCH2CH2O)] rather than and

(d ) One variable univalent substituent is indicated by R; when more than one independently variable general substituent is present, R1, R2 and R3 should be used not R, R1, R2, R3; or R1, R2 and R3, which indicate 1 R, 2 R, etc. A variable metal may be indicated by M, variable ligands by L1, L2, etc., and a variable halogen or chalcogen by X. (e) Often it is desirable to use one formula to represent a number of related compounds (or classes of compounds) by the use of one or more independently variable substituents. It is preferable to give each compound thus represented a separate key number rather than subdivide individual key numbers with alphabetical suxes (i.e. 1a, 1b, 1c, etc.). The use of more than four independently variable substituents or atoms on one generalized formula is discouraged.

and top and bottom axes on gures which have quantitative signicance is encouraged. (g) The expression used to dene the numerical values of a physical quantity plotted on a graph should be dimensionless, e.g. /nm, 103(T/K) 1. SI units should be separated from quantities with a solidus not brackets, e.g. /nm; however % and ppm are given in brackets. Units should be expressed in the form, e.g. g ml 1 rather than g/ml and symbols representing physical quantities given in italics, e.g. T/K, t/h, / . (h) Experimental points must be shown suciently large to be distinguishable. Whenever possible, they should be conned to open and closed circles, crosses, squares and triangles. Partly black circles and similar signs frequently become indistinguishable in print. (i) Curves may be distinguished as full lines (), broken ( ) or dotted lines ( ), and dot-dash lines ( ). (j) For reference in legends, it is preferable to mark curves (a), (b), (c) etc. rather than to reproduce the type of line in print. (k) There must be no unnecessary wasted space, e.g. around curves; ordinates and abscissae should start at zero only if the curve extends to that range. Enlargements of parts of a gure can occasionally be placed on a corner of the complete gure. (l) It is not advisable to insert much or complicated lettering on curves or in blank spaces. It is better to label the curves (a), (b), (c) etc. and to use explanatory legends. (m) For computer-generated artwork, tints or shading should be avoided. Hatching, lines or similar should be employed instead. Colour artwork should be produced using only the following four colours: 100% magenta; 100% cyan; 100% magenta 100% process yellow (to give red); 100% cyan 100% process yellow (to give green). Other colours are liable to reproduce poorly. (n) Photographs must be very clear and of good contrast, as considerable denition may be lost in reproduction. Photographs produced on a laser printer or digitally reproduced will not give the best results. Colour prints rarely reproduce satisfactorily in black and white. For colour reproduction any hard copies supplied should be from a high-resolution printer (preferably from a professional bureau). Inkjet printers are unlikely to give output of sucient quality. Transparencies are not required. However colour or black and white photographs should not be mounted on paper. (o) Colour gures should be submitted electronically as .TIF or .EPS les of at least 600 dpi resolution. It may be possible to accept these les by e-mail. Details are available from the Editorial Oce. Colour chemical structures may be supplied in electronic form (see Section 3.4.2). 3.5 Presentation of experimental data

Example:
/ C T/K 103K/T p/Pa ln(p/Pa) VmG/cm3 mol 3177.6
1

pVmG/RT 0.9142

51.60 216.55 4.6179

5.112 1.6316

If possible, tables should be arranged so as not to require printing sideways on the page (landscape) unless their depth is such that the page will be lled; otherwise division into two tables is preferred. An example is shown on p. 7A. 3.5.2 Physical characteristics of compounds. Data associated with particular compounds should be listed after the name of the compound concerned, following the description of its preparation, or else presented in tabular form. The following is suggested as the order in which the most commonly encountered data for a new compound should be cited: yield, melting point, optical rotation, refractive index, elemental analysis, UV absorptions, IR absorptions, NMR spectrum, mass spectrum. Appropriate formats for the citation of each are as follows. Yield. In parentheses after the compound name (or its equivalent). Weight and percentage are separated by a comma, e.g. the carbonyl complex (7.1 g, 56%). Melting point. In the form mp 75 C (from EtOH), i.e. the crystallisation solvent in parentheses. Optical rotation. The optical rotation due to a solute in solution may be specied by a statement of the type (589.3 nm, 20 C, sucrose, 10 g dm
3

in H2O, 10 cm path) = 0.6647

3.5.1 Tables. If there is extensive reference to any particular data in the text, presentation of the data in tabular form is preferred. It is dicult to give general rules for the economical layout of tables but authors will nd it helpful to consult recent issues of the Journal for examples. Columns containing very few entries are wasteful of space, and better replaced by footnotes. Column headings should be brief, as their width, rather than that of the entries beneath them, often determines the number of columns that can be accommodated. Column headings should be in accord with the conventions associated with SI; thus the expression at the head of a column of numerical values of a physical quantity should be dimensionless, i.e. the quotient of the symbol for the physical quantity and the symbol for the unit used, e.g. p/Pa, or the symbol for a dimensionless physical quantity, e.g. pVmG, or some mathematical function of such a number, e.g. ln(p/Pa).
6

The same information may be conveyed by quoting either the specic optical rotatory power /l, or the molar optical rotatory power /cl, where is the mass concentration, c is the amount (of substance) concentration and l is the path length. Specic optical rotatory powers ([] ) are customarily called specic rotations, and the units are usually deg cm3 g 1 dm 1 for pure liquids and solutions, or deg cm3 g 1 mm 1 for solids, where deg is used as a symbol for degrees of angle plane. Refractive index. Given in the form nD22 1.653. Elemental analysis. New compounds should have analytical results given in the form: (Found: C, 56.53; H, 4.00. C12H10CrO3 requires C, 56.71; H, 3.95%). If analytical results for compounds which have been adequately described in the literature are to be included, they should be given in the form: (Found: C, 56.57; H, 4.00. Calc. for C12H10CrO3: C, 56.71; H, 3.95%). UV-VIS absorptions. These are given in the form max/nm (EtOH) 228 (/dm3 mol 1 cm 1 40 900), 262 (19 200) and 302 (11 500). Inections and shoulders are specied as 228 (in) or 262 (sh). IR absorptions. Shown as follows: max/cm 1 2029 and 1955 (CO) and 1714 (NO). The type of signal (s, w, vs) can be indicated by appended letters (e.g. 1760vs). NMR data. For all spectra values should be used, with the nucleus indicated by a subscript if necessary (e.g. H, C). Instrument frequency, solvent and standard should be specied. For example: H(100 MHz; solvent CDCl3; standard SiMe4) 5.28 [4 H, m, J(PtH) 72 Hz, 4 CH], 2.04 (8 H, s, 4 CH2) and 1.80 (30 H, s, 2 C5Me5). A broad signal may be denoted by br, e.g. 2.43 (1 H, br s, NH). Mass spectrum. Given in the form: m/z 183 (M , 41%), 168 (38), 154 (9), 138 (31) etc. Other assignments may be included in the form m/z 152 (M CH3CONH, 33). Metastable peaks may 174), 147 (176 161), etc. The be listed as: m* 160 (189 type of spectrum (eld desorption, electron impact, etc.) should be indicated. Literature citations. If comparison is to be made with literature values, these should be quoted in parentheses, e.g. mp

Table 1 Analytical a and physical data for the platinumtungsten complexes Analysis (%) Complex 1 [PtW(-CC6H4Me-4)(CO)3(PMe3)(-C5H5)] 2 [PtW(-CC6H4Me-4)(CO)3(PMe2Ph)(-C5H5)] 4 [PtW(-CC6H4Me-4)(CO)3(PPh3)(-C5H5)] e 6 [Pt2W(3-CC6H4Me-4)(CO)4(PMe3)2(-C5H5)] 7 [Pt2W(3-CC6H4Me-4)(CO)4(PMe2Ph)2(-C5H5)] f 8 [Pt2W(3-CC6H4Me-4)(CO)4(PMePh2)2(-C5H5)]
a f

Mp / C 110112

Colour Pink Red Red

Yield (%) 18 10 40 40 41 43

(CO) /cm
d

C 32.3 (32.3) 37.6 (37.5) 26.9 (27.4) 34.3 (34.3) 40.5 (40.3)

H 3.0 (3.2) 3.2 (3.0) 3.4 (3.0) 3.2 (3.0) 3.2 (3.0)

128134 136140 141145

Orange Orange Dark orange

2033vs, 1939s, 1865m (sh), 1845m 2016s, 1939m, 1843m (br) 2027s, 1938s, 1857m (br) 2003s, 1989s, 1857m (br), 1763m (br) 1993s, 1980s, 1729m 1999vs, 1839s (br), 1746m (br) g

Required values are given in parentheses. b With decomposition. c Based on tungsten. d In methylcyclohexane, unless otherwise stated. e Compound not obtained analytically pure due to contamination with PPh3. f Crystallised with 0.2 molecules CH2Cl2. g In dichloromethane.
1

157 C (from chloroform) (lit.,19 156 C), or max/cm 1592 (lit.,24 2015 and 1600 cm 1).

2020 and

Example of a typical experimental section format. The following paragraph exemplies many of the points made in the preceding paragraphs. Synthesis of the rhodiummanganese complex 1 Tricarbonyl(-cyclopentadienyl)manganese (0.365 g, 1.79 mmol) in tetrahydrofuran (50 cm3) was irradiated (UV) for 2 h at 0 C under argon. The solution was then treated with [Rh(CO)2(-C5Me5)] (0.259 g, 0.88 mmol) and the mixture stirred at room temperature for 18 h. Removal of solvent and chromatography aorded unchanged [Rh(CO)2(C5Me5)] and [Mn(CO)2(-C5H5)] followed by yellowbrown crystals of [MnRh(-CO)2(CO)2(-C5H5)(C5Me5)]1 (0.327 g, 79%), mp 158160 C (Found: C, 48.7; H, 4.5%; M 470. C19H20MnO4Rh requires C, 48.5; H, 4.3%; M 470); max/cm 1 (CO) 1997 (sh), 1991s, 1921vs, 1809w and 1788vs (Nujol); 1983s, 1935vs, 1818w (sh) and 1807s (hexane); H(CDCl3) 1.84 (15 H, s, C5Me5) and 4.62 (5 H, s, C5H5); C(CD2Cl2 CH2Cl2) 252.2 [2 C, d, J(RhC) 22 Hz, -CO], 227.6 (1 C, s, MnCO), 188.3 [1 C, d, J(RhC) 84 Hz, RhCO], 105.0 (C5Me5), 86.5 (C5H5) and 8.9 (C5Me5); m/z 470 (M ), 442 (M CO), 414 (M 2CO), 386 (M 2CO) and 358 (M 4CO). An example of an alternative, tabular presentation of data is also shown (Table 1). 3.6 Authentication of new compounds

fast rules can be laid down to cover all types of compounds, but evidence for the unequivocal identication of new compounds should wherever possible include good elemental analytical data; an accurate mass measurement of a molecular ion does not provide evidence of purity of a compound and must be accompanied by independent evidence of homogeneity. Lowresolution mass spectrometry must be treated with even more reserve in the absence of rm evidence to distinguish between alternative molecular formulae. Where elemental analytical data are not available, appropriate evidence which is convincing to an expert in the eld may be acceptable, but authors should include, for the referees, a brief explanation of the special nature of their problem. Spectroscopic information necessary to the assignment of structure should normally be given. Just how complete this information should be must depend upon the circumstances; the structure of a compound obtained from an unusual reaction or isolated from a natural source needs much stronger supporting evidence than one derived by a standard reaction from a precursor of undisputed structure. 3.7 Bibliographic references, notes and footnotes

It is the responsibility of authors to provide fully convincing evidence for the homogeneity and identity of all compounds they claim as new. Evidence of both purity and identity is required to establish that the properties and constants reported are those of the compound with the new structure claimed. A compound is considered as new (a) if it has not been prepared before, (b) if it has been prepared before but not adequately puried, (c) if it has been puried but not adequately characterised, (d ) if, earlier, it has been assigned an erroneous constitution or (e) if it is a natural product isolated or synthesised for the rst time. In preliminary communications compounds are often recorded with limited characterising data; in spite of (c) above later preparations of such compounds are not considered as new if the properties previously reported are conrmed; the same applies to patents. Referees will assess, as a whole, the evidence in support of the homogeneity and structure of all new compounds. No hard and

Footnotes or Notes may be used to present material which, if included in the body of the text, would disrupt the ow of the argument but which is, nevertheless, of importance in qualifying or amplifying the textual material. Footnotes are referred to with the following symbols: ,,,,||, etc. Alternatively the information may be included as Notes (end-notes) to appear in the Notes/references section of the manuscript. Notes should be numbered using the same numbering system as the bibliographic references. Bibliographic reference to the source of statements in the text is made by use of superior numerals at the appropriate place. The reference numbers should be cited in the correct sequence through the text (including those in tables and gure captions, numbered according to where the table or gure is designated to appear). The references themselves are given at the end of the nal printed text along with any Notes. Authors are encouraged to check the RSC Reviews web site to ensure that they have cited relevant recent reviews: www.rsc.org/reviews Journals. The style of journal abbreviations to be used in the Societys publications is that dened in Chemical Abstracts Service Source Index (CASSI). The abbreviations listed in CASSI are based upon internationally recognised systems. A list of CASSI-style abbreviations covering most of the journals received in the library of the Royal Society of Chemistry is available from our web site (http://www.rsc.org/dalton). It is not, of course, a full list; CASSI plus its quarterly supplements run to more than 2000 pages.
7

If you cannot locate an authoritative abbreviation for a journal, and if it is not obvious how the title should be abbreviated, please cite the full title. Bibliographic details should be cited in the order: year, volume, page. Where possible, page number ranges are preferred over single values, but either format is acceptable. Examples: Books. J. Barker, in Catalyst Deactivation, ed. B. Delmon and C. Froment, Elsevier, Amsterdam, 2nd edn., 1987, vol. 1, ch. 4, pp. 253255. Patents. Patents should be indicated in the following form: Br. Pat., 357 450, 1986. US Pat., 1 171 230, 1990. Reports and Bulletins, etc. R. A. Allen, D. B. Smith and J. E. Hiscott, Radioisotope Data, UKAEA Research Group Report AERE-R 2938, H.M.S.O., London, 1961. Material presented at meetings. H. C. Freeman, Proceedings of the 21st International Conference on Coordination Chemistry, Toulouse, 1980. Theses. A. D. Mount, Ph.D. Thesis, University of London, 1977. Reference to unpublished material. For material presented at a meeting, congress or before a Society, etc., but not published, the following form is used:
1 A. R. Jones, presented in part at the 28th Congress of the International Union of Pure and Applied Chemistry, Vancouver, August, 1981.

A Guide to IUPAC Nomenclature of Organic Compounds, Blackwell, Oxford, 1993. Nomenclature of Inorganic Chemistry, Blackwell Scientic Publications, Oxford, 1990. Biochemical Nomenclature and Related Documents, Portland Press, London, 1992. Compendium of Chemical Terminology: IUPAC Recommendations, Blackwell Scientic Publications, Oxford, 1987. A listing of all relevant IUPAC nomenclature publications appears at http://www.rsc.org/pdf/general/append.pdf. It is recommended that where there are no IUPAC rules for the naming of particular compounds or authors nd diculty in applying the existing rules, they should seek the advice of the RSCs editorial sta (production@rsc.org). 3.9 Units and symbols

The recommendations of IUPAC should be followed. Their basis is the Systme Internationale dUnits (SI). A detailed treatment is given in the so-called Green Book: Quantities, Units and Symbols in Physical Chemistry (Blackwell Scientic Publications, Oxford, 1993 edn.). A short summary of guidelines which are appropriate for publications of the Society is available from our web pages (http://www.rsc.org/dalton). 3.10 Guidelines on submitting les for proof preparation

For material accepted for publication, but not yet published, the following form is used:
2 A. R. Jones, Dalton Trans., 2003, DOI: 10.1039/paper number. for RSC journals and: A. R. Jones, Angew. Chem., in press. for non-RSC journals. If DOI numbers are known these should be cited in the form recommended by the publisher.

Successful use of your electronic les should speed up the production process and avoid errors being introduced. Also see www.rsc.org/electronicles 3.10.1 Uploaded les. The electronic les for proof preparation (for formats see below) should be for the revised version of the manuscript. At this stage do not provide PDF les. Please supply the manuscript text (incorporating any revisions) and the graphics (for formats see below) as separate les, since these have to go through dierent production stages. If a revised manuscript is submitted electronically via the le upload service, it is not necessary to provide a hardcopy, printed manuscript. 3.10.2 Posted les. Where it is not possible to provide an electronic version of the revised paper, please submit one paper copy. Please note, however, that provision of the electronic les will expediate the publication of the process. 3.10.3 File types. We prefer to receive Microsoft Word les, although we will endeavour to use other electronic versions wherever possible. For other word processors, also save the le as Rich Text Format (.rtf ) if possible. Graphics: ChemDraw les (saved as lename.cdx) are preferred, but we can also accept ChemWindows (saved as lename.chm) and ISIS/Draw (exported as lename.tgf ). 3.10.4 Tables. Please include any tables at the end of the text le, and use either the word processors table editor or tabs for formatting (but not a mixture of the two). 3.10.5 Graphics. Chemical structures should be submitted as ChemDraw, ChemWindows and ISIS/Draw les, separately to the manuscript. Artwork (other than structures) should be as TIFF, EPS or PDF les at 600 dpi or greater resolution. Please supply these separately to the word-processed le. 3.10.6 Consistency. Check the manuscript carefully for consistency, particularly in the representation of chemical formulae, compound names and words with alternative spellings.

For material submitted for publication but not yet accepted the following form is used:
3 A. R. Jones, Angew. Chem., submitted.

For personal communications the following is used:

4 G. B. Ball, personal communication.

If material is to be published but has yet to be submitted the following form is used:
5 G. B. Ball, unpublished work.

Reference to unpublished work should not be made without the permission of those by whom the work was performed. Names. The names and initials of all authors are always given in the reference; they must not be replaced by the phrase et al. This does not prevent some, or all, of the names being mentioned at their rst citation in the cursive text: initials are not necessary in the text. Composite references. Whenever possible, composite references should be used rather than a series of individual references. The style for composite references is as follows:
A. B. Jones, J. Am. Chem. Soc., 1956, 78, 12341246; A. B. Jones and C. D. Brown, J. Am. Chem. Soc., 1957, 79, 567569; A. B. Jones and E. F. Green, J. Am. Chem. Soc., 1957, 79, 9991048.

Idem, loc. cit., and op. cit are not used in references.

3.8

Nomenclature

For many years the Society has actively encouraged the use of standard IUPAC nomenclature and symbolism in its publications as an aid to the accurate and unambiguous communication of chemical information between authors and readers (http://www.rsc.org/is/journals/current/dalton/dalton_ units.htm). In order to encourage authors to use IUPAC nomenclature rules when drafting papers, attention is drawn to the following publications in which both the rules themselves and guidance on their use are given: Nomenclature of Organic Chemistry, Sections A, B, C, D, E, F and H, Pergamon, Oxford, 1979 edn.
8

We will try to use the supplied data in our production process, but mathematical equations and tables, in particular, may be re-keyed by the typesetter. Page proofs should still be checked closely.

Non-registered users may obtain previously published supplementary material, but should rst apply to the above address for a price quotation.

5.0 4.0 Supplementary information service

Information (such as spectra, primary kinetic data, computer programs, and output, evidence for amino acid sequences, etc.), which accompanies papers may be deposited, free of charge, with the RSCs Electronic Supplementary Information Service (ESI), either at the request of the author and with the approval of the referees and Editor or on the recommendation of referees or Editor and with the approval of the author. Under this scheme, authors should submit articles and the supplementary material to the Journal simultaneously in the normal way, and both will be refereed. If the paper is accepted for publication, electronic versions of the supplementary material will be mounted on the RSC web server in an appropriate le format. The electronic supplementary material will be available from the RSC web site at the internet address that will appear in the article. 4.1 Preparation and submission of material

Publication of X-ray crystallographic work

Crystallographic work will be assessed for its chemical interest. Thus crystallographic work carried out as part of a wider chemical study should not normally be submitted for publication separately from the results of that study. However, papers reporting only the results of crystal structure determinations may be accepted for publication provided that these results are considered to possess specic chemical signicance. The description of a crystallographic structure determination should be as brief as possible, consistent with the following guidelines, and should be included at the end of the paper (or at the end of the Experimental section, if this precedes the Discussion). An expanded version of instructions for publication of crystallographic work can be found on the RSC web site (http://www.rsc.org/is/journals/authrefs/cryst.htm). 5.1 Title and summary

Authors will be responsible for the preparation of the supplementary material. Electronic material should be supplied where possible in the following le types: (a) PDF. (b) Microsoft Word. (c) WordPerfect. (d) Crystallographic information le (CIF). (e) XYZ, MDL, MOLFile (MOL) or Brookhaven Protein Databank (PDB) les. ( f ) JPEG/GIF (maximum size 640 480 pixels). Electronic les should be forwarded, and for postal submission of manuscripts should be accompanied by a printed version for use by the referees. Authors must identify which manuscript the electronic le is associated with when they send the le to the Editorial Oce by entering the name of the manuscript at the top of the electronic le. CIF les should be sent, according to the instructions in Section 5.3. 4.2 Availability

For a paper reporting a crystallographic structure determination it is not essential to indicate this information in the title, e.g. by the words crystal stucture of . Lengthy titles quoting the formula of all the structures determined are strongly discouraged. Whether or not the crystal structure determination is indicated in the title, reference should be made to it in the summary. The summary should not contain cell dimensions and other crystal data, although this data may be included for extended solids. 5.2 Presentation of crystal data in the manuscript

If the procedures for data collection and structure analysis were routine, their description should be particularly concise. When the analysis has not been of a routine nature, the authors should briey detail the procedures used. 5.2.1 For full papers. The description may be given in textual or tabular form, although the latter is more appropriate if several structure determinations are being reported in one paper. A table of selected bond lengths and angles, with estimated standard deviations, should be restricted to signicant dimensions only (for example it is rarely necessary to include data for phenyl rings). Average values may be given (with a range of esds) for chemically equivalent groups or for similar bonds. Dierences from expected norms should be noted. 5.2.2. For Communications. Details of the data collection and structure analysis should be given as a note in the Notes and references section (see 5.2.4). Selected bond lengths and angles, with estimated standard deviations, should be included in the gure captions and be restricted to signicant dimensions only. 5.2.3 Illustrations. A conventional line drawing of the structure should normally be included except in the simplest cases and one perspective diagram (or stereo pair) if appropriate. Packing diagrams should not be included unless required to illustrate a specic chemical point. The atom numbering scheme should be clearly shown in one of the diagrams. Any dierences from that required by standard rules of chemical nomenclature should be pointed out. Each atom of the asymmetric unit should be assigned an arabic numeral in parentheses following the chemical symbol: C(2), O(1 ), etc.; it is often convenient to associate a particular number of primes with a particular asymmetric unit. Alternatively, roman numerals superscripts can be employed: C(2I) . . . C(2IV).
9

Data deposited as Electronic Supplementary Information (ESI) may be accessed free of charge from the RSC web site (http:// www.rsc.org/esi) and for those without web access copies may also be obtained from the RSC Library and Information Centre, at the following address: Library and Information Centre, The Royal Society of Chemistry, Burlington House, Piccadilly, London, UK W1V 0BN, Fax: 0207 287 9798, E-mail: Library@rsc.org The Society no longer deposits supplementary information with the British Library Document Supply Centre (BLDSC); newly submitted supplementary information is now only made available on the ESI website at www.rsc.org/esi and, as such, should only be submitted in electronic form. Supplementary material from previously published Dalton Trans. articles may still be obtained on demand by organisations which are registered borrowers of the British Library. These should use the normal request forms, addressing them as follows: Customer Services, British Library Document Supply Centre, Boston Spa, Wetherby, West Yorkshire, UK LS23 7BQ

5.2.4 Data required for presentation in the manuscript. For both full papers and for communications, the following information should be given in the manuscript: (1) Chemical formula and formula weight (M ). (2) Crystal system. (3) Unit-cell dimensions ( or pm, degrees) and volume, with estimated standard deviations, temperature. (4) Space group symbol (if non-standard setting give related standard setting). (5) No. of formula units in unit cell (Z ). (6) Linear absorption coecient (). (7) Number of reections measured and/or number of independent reections and Rint. (8) Final R values (and whether quoted for all or observed data). The following example demonstrates the application of the recommendations for a full paper. For a communication, the headings should be omitted and the text placed as a note in the Notes and references section.

Authors are encouraged to enhance their papers by converting the crystallographic data into XYZ, MDL, MOL or PDB format. These les give a 3-D representation of the structure which can be viewed and manipulated on screen using the free internet browser plug-in CHIME. These les would be made available free of charge as electronic supplementary information (ESI) and further details can be found on the RSC web site (http://www.rsc.org/is/journals/authrefs/3DFigures.htm). If the data are not available in electronic form then two hard copies of items 15 above should be included with the paper at the time of submission. 5.3.1 Deposition of material at the Cambridge Crystallographic Data Centre. Supplementary crystallographic data will be deposited by the RSC with the Cambridge Crystallographic Data Centre (CCDC) as part of the assessment process. Each structure will be assigned a separate CCDC number that will be quoted in the subsequent crystallographic report. Data will be held in the CCDCs condential archive until publication of the article, when data for organic and metallo-organic compounds will be entered into the Cambridge Structural Database, and data for inorganic compounds will be forwarded to Fachinformationszentrum Karlsruhe for inclusion in the Inorganic Crystal Structure Database. Postpublication requests for individual data sets (organic or inorganic) should be directed to CCDC, 12 Union Road, Cambridge, UK CB2 1EZ (e-mail: deposit@ccdc.cam.ac.uk, Fax: +44 (0)1223 336033). If the article is not published by the RSC, supplementary crystallographic data will remain in the CCDCs condential archive. If the crystal structure(s) are subsequently published elsewhere, the CCDC Deposition Number(s) provided in the RSC crystallographic report should be quoted in that publication, and the CCDC advised of the new journal and the appropriate reference. Data will then enter the appropriate database as described above. 5.4 Reference to crystallographic work published in a preliminary communication It is permissible to regard a fully rened crystal structure determination published in a Communication as archival material. If an author does not wish to discuss the structure again at any length in the corresponding full paper, his purpose will be served by a simple reference back to the original communication, and need not re-present the associated data for publication or for the referees. However if these conditions are not fullled, the data should be re-presented in full and will be re-published if considered necessary. 5.5 Reference to unpublished crystallographic work

Experimental
Single crystals of [Pd{C(CO2Me)[C(CO2Me)C(CO2Me) C(CO2Me)C(CO2Me) C(CO2Me)]C6H3[CH(Me)NH2]-2NO2-5}Br] 4 were recrystallised from dichloromethane, mounted in inert oil and transferred to the cold gas stream of the diractometer. Crystal structure determination of complex 4 Crystal data. C28H31BrCl4N2O14Pd, M = 947.66, orthorhombic, a = 11.0969(14), b = 17.197(2), c = 19.604(3) , U = 3741.0(9) 3, T = 173 K, space group P212121 (no. 19), Z = 4, (Mo-K) = 1.9 mm 1, 6013 reections measured, 5665 unique (Rint = 0.031) which were used in all calculations. The nal wR(F 2) was 0.099 (all data). 5.3 Supplementary data required for assessment and/or deposition Authors should submit all supplementary crystallographic data as a Crystallographic Information File (CIF) le by the e-submissions route or by e-mail (dalton@rsc.org). Authors should combine multiple data sets for a given manuscript into a single le. This will minimise the chance that les will be misplaced or associated with the wrong manuscript. The individual structures in the combined le must be separated from each other by the sequence # END at the beginning of a line. Authors must identify which manuscript the electronic le is associated with when they send the le to the Editorial Oce by entering the name of the manuscript at the top of the electronic le. The information required for deposition includes: (1) A table of nal fractional atomic coordinates. (2) Any calculated coordinates (e.g. hydrogen). (3) A full list of bond lengths and angles with estimated standard deviations. (4) A full list of displacement parameters in the form Bi j or Ui j (in 2 or pm2). (5) FULL details of the renement. A full checklist of data items required for deposition, together with full details for CIF submissions, is available by request from the editorial oce or via the RSC web pages (http://www.rsc.org/is/journals/authrefs/cryst.htm). Tables of structure factors (Fo, Fc) should not be sent, but copies should be retained by the authors so that they may be made available via the Editorial Oce if requested.
10

There may be cases (other than that just described) when an author wishes to publish a paper in which the result of a crystal structure determination is discussed, but does not wish to include details or extensive discussion. The author may not even wish to include the crystallographer as co-author (for example when the determination is carried out by a commercial company). If the author is able to show the referees that this procedure is appropriate, it will be allowed provided that it does not lead to unnecessary fragmentation. However the author must provide, as supplementary information, sucient data relating to the crystal structure determination to allow a referee to make sure that the point made is correct, and coordinates etc. will be deposited at the Cambridge Crystallographic Data Centre (or the Fachinformationszentrum Karlsruhe). The brief published description of the determination should be supplemented by appropriate reference to unpublished work.

6.0
6.1

Powder X-ray diraction data

Unrened powder diraction data

Unrened powder diraction data should normally only be reported where the data form part of the discussion presented in the paper and should be restricted to new materials. In such cases the following experimental details should be provided in either textual or tabular format. The latter presentation is more appropriate if several powder diraction studies are being reported in one paper. (1) Diractometer name and model (2) Radiation wavelength () (3) Temperature of data collection (4) Unit cell dimensions ( or pm, degrees), if determined Tables of 2 data, or diagrams showing diraction patterns of reaction products, should not normally be published in print, unless they have some distinct feature of relevance that requires such material to be present. In all other cases, such data may be provided as supplementary material, simultaneously with the paper, for deposition with the RSCs ESI scheme. For cases where the materials are new but have similar powder data to other well-characterized materials, such data should not usually be included in the paper. 6.2 Rened powder diraction data (where atomic coordinates have been determined) 6.2.1 Data required in the manuscript. If the procedures for data collection and structure analysis were routine, their description should be particularly concise. When the analysis has not been of a routine nature, the authors should briey detail the procedures used. The following information should be given in the manuscript: (1) (2) (3) (5) (6) (7) (8) (9) (10) (11) Diractometer name and model Radiation wavelength () Temperature of data collection Step size Chemical formula and formula weight (M) Unit cell dimensions ( or pm, degrees) Space group Z Number of reections Final R values (Rwp, Rexp and RI) and method of background treatment

6.2.4 Supplementary data required for assessment. Authors should submit the following supplementary data for use by the referees. The data should be provided electronically via e-mail to the Editorial Oce. If no electronic version is available two hard copies of the data should be provided at the time of submission. The following information is required: A table of nal fractional atomic coordinates Any calculated coordinates (e.g. hydrogen) A full list of bond lengths and angles with estimated standard deviations (4) A full list of displacement parameters in the form Bi j or Ui j (in 2 or pm2) (5) FULL details of the renement (6) Prole dierence plots for all analyses. Where a range of similar analyses are presented a minimum number of representative plots may be given (1) (2) (3) 6.2.5 Deposition of material at the Cambridge Crystallographic Data Centre. Supplementary powder diraction data (where atomic coordinates have been determined) will be deposited by the Society with the Cambridge Crystallographic Data Centre (CCDC) as part of the assessment process. Each organic or metallo-organic structure will be assigned a separate CCDC number that will be quoted in the subsequent crystallographic report. Data will be held in the CCDCs condential archive until publication of the article, when data for organic and metallo-organic compounds will be entered into the Cambridge Structural Database. Post-publication requests for individual data sets should be directed to CCDC, 12 Union Road, Cambridge, UK CB2 1EZ (e-mail: deposit@ccdc.cam.ac.uk, Fax: 44 (0)1223 336033). If the article is not published by the RSC, supplementary crystallographic data will remain in the CCDCs condential archive. If the crystal structure(s) are subsequently published elsewhere, the CCDC should be advised of the new journal and the appropriate reference.

7.0

Dalton Communications

For full papers the data should be given in either textual or tabular format, whereas for Communications data should be given in a footnote or in the Notes and references section (see single crystal diraction guidelines, Section 5.2). 6.2.2 Tables. In most cases a table of atomic coordinates may be provided which should give details of occupancies that are less than unity. Anisotropic thermal parameters may be included if they form an important aspect of the study. Selected bond lengths and angles, with estimated standard deviations, should be given according to the criteria detailed for singlecrystal diraction studies (i.e. as Tables in full papers, or in the Figure caption for Communications). 6.2.3 Illustrations. For Rietveld renements, an observed calculated dierence prole plot should normally be given for each structure determination, except where a signicant number of similar renements have been carried out. In such cases, only the minimum number of representative plots should be included in the article, with additional plots being provided as supplementary material. A perspective plot (or similar) of the structure should also normally be provided. This should be produced in the same style as that detailed for illustrations of single crystal structure determinations.

Preliminary accounts of original and signicant work of such importance that rapid publication is justied may be published in Communication form. Material intended for Dalton Communications should be of specic specialist interest to inorganic chemists, while work of wide general appeal is more appropriate for submission to Chemical Communications. Otherwise the criteria governing acceptance are essentially the same as for Chemical Communications. Full papers based upon Communications will be acceptable provided that they represent a substantial amplication and extension of the original material. Times to publication will be similar to Chemical Communications. In order to achieve this, failure of an author to supply a revised script in response to referees comments within 2 weeks may be regarded as withdrawal of the Communication. 7.1 Organization of Communications

Individual articles should be as brief as possible, and not exceed two formatted pages (56 pages of typescript, including tables, gures, etc.). 7.1.1 Title. Please refer to the full-paper guidelines (see section 3.1.1). 7.1.2 7.1.3 Graphical contents entry. See Section 3.1.2. Summary. This is restricted to one sentence of text.

7.1.4 Article. No section headings are used in Communications. Brief details of key experiments are permitted and
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should include the amounts of reagents used in chemical reactions. Extensive spectroscopic and other supporting data are not required, but authors are encouraged to supply such data as supplementary information to aid the referees in their assessment of the work. Description for routine procedures should not be included. 7.1.5 Notes and bibliographic references. These should not be extensive and inclusion of 510 references is recommended. Details of the format for references is given in Section 3.7. 7.1.6 Figures. These should be kept to a minimum bearing in mind the restrictions to the length of the Communication. Captions should be listed on a separate sheet. Guidelines for the preparation of gures are given in Section 3.4. 7.1.7 Crystal data. For those Communications containing crystal structure determinations the crystal data should be incorporated in a footnote and selected molecular dimensions contained within gure captions. The full data will be deposited at the Cambridge Crystallographic Data Centre.

Suggested Summary of Experimental Parameters

System: Solution Composition: description [L] range/mol dm 3 [M] range/mol dm 3 ionic strength/mol dm electrolyte description in C

Experimental Method: Temperature:

Number of datum points per experiment or renement Number of replicate determinations Method of Calculation: In a separate table: Final log Ki etc: with a summary of conditions (e.g., temperature and background) and standard deviations. description

10.0 8.0 Letters

Letters are a medium for the expression/exchange of scientic opinions/views normally concerning material published in Dalton Transactions, but not for revision/updating of authors own work. They are not intended to compete with media for the publication of more general matters, such as Chemistry in Britain. Only rarely should a Letter exceed one printed column in length (about 12 pages of typescript). Where a Letter is polemical in nature, and if it is accepted, a Reply will be solicited from other parties implicated for publication alongside the original Letter.

Molecular modelling guidelines

9.0 Publication of theoretical and computational papers

Authors should note the following guidelines for the preparation of computational papers, so that such material can be presented concisely and eectively. (i ) The purpose of the paper and the precise objectives of the calculations performed should be clearly stated; the results obtained should be reported only in so far as they relate to those objectives. (ii ) Many papers use a routine procedure based on a well documented method, be it semi-empirical or ab initio. It is then sucient to name the particular variant, referring to key papers in which the method was developed, to cite the computer program used, and to indicate briey any modication made by the author. A review of the theoretical background would be out of place, but an author should say why the method is considered adequate for the purposes described. (iii) Extensive tabulation of numerical results, such as the magnitudes of atomic orbital coecients, electron populations, contour maps of molecular orbitals and electron densities, and peripheral material of a similar nature, is normally unnecessary. Lengthy line-by-line discussion of such material is, as a general rule, unacceptable. Where an author considers that there is a special need to make such material available to other workers, as with highly accurate computations, for example, then this may be deposited as a Supplementary Publication. Such material should be submitted with the main paper, clearly distinguished from it, and referred to in the main text. (iv) For papers that report structures optimised by theoretical techniques, which have been shown to correspond to true energy minima by vibrational analysis, the coordinates should be provided as Electronic Supplementary Information (see Section 4.0).
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Molecular modelling studies should be subject to the same rigorous scientic standard required of other types of experiment, such that objective evaluation by independent investigators is possible. Authors should therefore provide sucient details of any computationally assisted modelling results they report that might assist in any such evaluation. This information should include: (a) A precise description of any computer software used, including any version or revision numbers, the type of computer used and a reference to a source for the program or a published denition of the algorithm used. (b) A concise indication in a Computational Details Section or a footnote of standard options involved such as basis sets, SCF methods, electronic states, parameter sets, charge distribution schemes, symmetry, geometry optimisation methods, convergence criteria, cut-os, time constants, etc. More explicit details of any non-standard use of e.g. basis sets, force-eld parameters, algorithmic options, etc. should be particularly provided. (c) Key stationary points in a potential surface which are essential to conclusions discussed in the text should be accurately characterised by reporting e.g. the calculated energy and important geometrical parameters. Authors are encouraged to provide more complete information such as atom types, molecular coordinates and connectivity data if available for these points in the form of supplementary tables, or preferably in computer-readable form as e.g. program input data sets or archive les. Further details of proposed guidelines in molecular modelling are to be found in P. Gund, D. C. Barry, J. M. Blaney and N. C. Cohen, J. Med. Chem., 1988, 31, 2230.

11.0

Publication of stability constant measurements

Authors should provide sucient information to enable the reader to establish quickly and unambiguously the exact conditions used, and also to evaluate properly the experimental results. The following information should appear in any paper reporting stability constant measurements: 1 The full name of the ligand(s) according to IUPAC nomenclature. 2 The purity of reagents and solvents, and the procedures followed in solvent or reagent purication. 3 The composition of the solution, especially the inert electrolyte and its ionic strength, and any other relevant factors including the range of metal and ligand con-

4 5 6

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centrations investigated. For mixed solvent systems the solvent composition must be dened. Where appropriate, the pH range over which measurements were made, and the kw value assumed. The instrument(s) (e.g. pH meter, electrodes, spectrophotometer, etc.) used in the experimental studies. The method used for electrode calibration, e.g., as an [H ] (concentration) probe or, as is often the case with a glass electrode calibrated using standard buers, as an H probe. The temperature and temperature range. The number of datum points recorded in a titration (or other experiment, as appropriate), and the number of replicate measurements. A clear denition of the ligand stoichiometry, HnL, and of the equilibria dened by Ki, *Ki, i or p,q,r: K2: NiL L = NiL2 2: Ni 2L = NiL2 p,q,r: pNi qH rL = NipHqLr

directed to the checklist for XAFS papers presented by Koningsberger. Data collection The conditions used for data collection on synchrotron sources should be given in terms of the source, beam line or station, synchrotron current, monochromator type, use of any focusing mirror, harmonic rejection technique and detection mode. The method of energy calibration and, for XANES measurements, the energy resolution should also be given. The sample preparation environment and temperature should also be described (including procedures to ensure sample homogeneity and appropriate sample thickness or concentration for linearity in uorescence detection). The number of scans recorded and the details of the averaging procedure should be given. Procedures to check for sample decomposition are encouraged and should be described. Data analysis XAFS analysis should preferably employ spherical or curved wave theories using single or multiple scattering contributions as appropriate. Details of the source of the scattering parameters employed (phase shifts, etc.), the background subtraction procedure and the analysis program should be given. Curve tting should be on experimental data rather than on data Fourier ltered to remove experimental noise. Statistical analysis should provide the k-range, goodness of t, standard deviations on rened parameters and an assessment of systematic errors. Care should be taken to test the statistical signicance of the model given in the nal t, and consider the eects of parameter correlation; results should be compared with those on crystalline models where possible. Presentation In any gures, unltered data should be given with appropriate weighting [kn(k)] and the Fourier transforms of relevant spectra can be included for illustrative purposes. The tabulated results of data analysis should include R factors or t indexes, values of non-rened parameters and values (e.s.d.s) of rened parameters. Those spectra which are not to be illustrated should be made available for examination by the referees as (k)n and FT plots and can be deposited as supplementary data. If authors wish, the data may also be deposited with the Societys Supplementary Information Service (see Section 4).

10 The computer program, or other method of calculation, used to derive the nal results from the experimental data, and a literature reference if the program is the work of others. 11 The range of results, the standard deviation on the nal result, the sources of error, and the methods used in establishing these parameters. 12 Where appropriate, supplementary evidence to potentiometric data (e.g., spectroscopic, ESR or NMR data) to conrm stoichiometries and co-ordination mode inferred from the numerical analysis. Most stability constant measurements can be reported in brief tabular form if the points above are followed (see above) and any special comment placed in the text. Finally, a discussion of the reasons which prompted the experiments, and of the chemical information subsequently derived from the measurements, would serve to make stability constant data part of chemistry as a whole, rather than a separate topic in itself. Similarly, comparisons with previous determinations on identical or similar metal ligand systems would help to place the work in a proper context. Stability constant measurements give useful quantitative chemical information, which can often be related to other structural and preparative work, and authors should show the relevance of their results.

12.0 Publication of X-ray absorption spectroscopy work

The International Conference of X-ray Absorption Fine Structure maintains a Workshop on Standards and Criteria (e.g. F. W. Lytle, D. E. Sayers and E. A. Stern, Physica, 1989, B158, 701722; X-ray Absorption Spectroscopy, ed. S. S. Hasnain, Ellis Horwood, 1991, pp. 751770; D. C. Koningsberger, Jpn. J. Appl. Phys., 1993, Suppl. 32-2, 877878) and the standards adopted in the Journal are in accord with these recommendations. Authors and referees are

13.0

Animal welfare

In cases where an experiment involves the use of a live animal, the Methods section of the manuscript should include a statement that all experiments were performed in compliance with the relevant laws and institutional guidelines, and should identify the institutional committees that have approved the experiments where applicable. Referees may be asked to comment specically on any cases in which concerns may arise.

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