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★ xi2004(金币+1): 谢谢参与
The Guidelines for Co-editors can be found on the journal website at
http://journals.iucr.org/e/services/coeditors/index.html;
click "Notes for co-editors" and then "Detailed editorial guidelines";
I am also sending these Guidelines to you at the
>bottom of this message.
>
>
>In order to make visible the changes, which I
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>
>5. DETAILED EDITORIAL GUIDELINES
>
>The purpose of this section is to promote consistency in the treatment of
>submitted structure reports, and to draw attention to the points that most
>often need to be checked and amended. It is hoped that this will make the
>task
>of Co-editors easier, and will also encourage authors to avoid common errors
>and problems.
>
>5.1. General text
>
>(1) Length of lines in CIF: unimportant except must be <80 characters;
>be careful not to generate longer lines when editing!
>(2) Avoid hyphenation of words across line breaks.
>(3) Spaces are needed after punctuation (period, comma, semi-colon and
>colon).
>(4) No spaces before punctuation, after ([ and before )], and before \.
>(5) Paragraphs in text separated by blank lines.
>(6) Common errors:
>/ instead of \
>A instead of \
>^o^ instead of \ for degrees symbol
>Greek letters spelt out instead of coded, e.g. sigma for \s, eta for \h
>Chemical formulae in text blocks without subscripts
>(7) Spelling may be either British or American but must be consistent
>throughout the paper.
>(8) No comment lines beginning with # inside semi-colon delimited text
>blocks; they are treated as normal text!
>
>5.2. Title, authors and abstract
>
>(1) Title should usually be compound name and/or some informative brief text
>referring to the nature of the compound; long systematic names are
>undesirable.
>Additional text such as Redetermination of; a neutron study; at high
>pressure;
>a strained polycyclic molecule; The first example of, is welcomed, but
>Crystal
>structure of and similar phrases are unnecessary. Avoid titles consisting
>only
>of a chemical formula. First letter of title should be capital (except for
>prefixes like ortho-, trans- or dl-); no capital letters for start of other
>words.
>(2) Compound name (not necessarily strict full IUPAC) and chemical formula
>should be in Abstract if not in Title.
>(3) Any crystallographic symmetry of molecules should be stated in Abstract.
>(4) No crystal data (cell parameters, space group, etc.) in Abstract unless
>good reason.
>(5) Abstract must have some real information content. The title compound
>has
>been synthesised and its crystal structure determined is not an acceptable
>Abstract! This is particularly important if there is no Comment section.
>(6) Avoid specific atom numbers in Abstract, which should be comprehensible
>without reference to the rest of the paper. If there is a Comment section,
>references should be avoided in Abstract (but OK here if there is no
>Comment).
>(7) Only one paragraph is allowed in the Abstract.
>(8) One full forename for each author is preferred.
>(9) No _publ_section_synopsis section is needed. Remove any supplied.
>
>5.3. References
>
>(1) In text sections: check correct format. If more than two authors, use
>form
>(Author1 et al., 1998) - no comma after Author1 name. For two references in
>same year for same authors, use 1998a, 1998b. For two authors, use &
>between
>names.
>(2) Reference list: check correct format. Alphabetical order of first
>author
>name. Blank line after each reference. Inclusive page numbers
>(first-last).
>Check consistency with references in body of paper (same authors, same
>years,
>no references missing or extra in list). If there are problems, ask the
>author
>to supply missing/corrected items, or a complete new reference list if
>several
>changes are needed.
>(3) Software: check all references present in body of CIF and in list, with
>correct format. Addresses should be city and country, but not full address.
>References required also for absorption, extinction, and absolute structure
>procedures if used.
>(4) References are not needed for scattering factors from International
>Tables.
>
>5.4. Experimental
>
>(1) _publ_section_experimental should be not used; instead, two separate
>sections _publ_section_exptl_prep and _publ_section_exptl_refinement should
>be present.
>(2) _publ_section_exptl_prep: either full synthesis details should be given
>(quantities of reagents, reaction conditions, recrystallization procedure)
>or a reference to the method published elsewhere (this is strongly
>encouraged,
>though not compulsory). Other characterisation data (chemical analysis,
>spectroscopy, etc.) may be included.
>(3) _chemical_compound_source should not be more than a few words; 'see
>text'
>is appropriate if details are in _publ_section_exptl_prep.
>(4) _publ_section_exptl_refinement: routine structure solution and
>refinement
>procedures are not needed and should be omitted. Comment belongs here for
>treatment of disorder, non-standard data collection or refinement, etc.,
>including use of constraints and restraints. Particularly useful if there
>are
>checkCIF alerts to be explained.
>(5) No experimental details (except special cases) in Abstract or Comment
>sections.
>
>5.5. Atom and geometry tables
>
>(1) Sensible atom names (including H atoms).
>(2) No parentheses in atom names. Atom labelling needs to be consistent
>in all tables, text sections, and Figures!
>(3) Sensible order in lists of geometry.
>(4) All geometry involving H atoms should preferably be included (but not
>flagged for publication); this is required if H atoms have been refined
>rather
>than constrained, and in such cases, the range of bond lengths to H atoms
>should be stated in _publ_section_exptl_refinement.
>(5) Check consistency in number of atoms and chemical formula (checkCIF).
>(6) Even though space restrictions are not important for electronic
>publishing,
>and full geometry is available to readers, sensible selection for the
>html/pdf
>versions should still be made. Avoid symmetry-equivalent items in the
>selected
>list.
>(7) There should be no su's on H-bond geometry involving constrained H atoms
>(D-H, H...A, and D-H...A).
>(8) Coordinates of constrained H atoms should not have more decimal places
>than
>refined coordinates; similarly for geometry parameters.
>(9) Numerical results quoted in text sections should usually have su's,
>including torsion and dihedral angles.
>
>5.6. Number of decimal places
>
>Adjustment of number of decimal places is now done in the production of
>the final publication so it is not necessary to make these changes in the
>CIF.
>The section editors will act as a final check during proof-reading. The
>following adjustments are made:
>
> Formula mass: 2 (i.e. _chemical_formula_weight)
> Calculated density: 3 (i.e. _exptl_crystal_density_diffrn)
> Wavelength: 5 (i.e. _diffrn_radiation_wavelength)
> Theta ranges (cell and data collection): 1
> (i.e. _cell_measurement_theta_min and
> _cell_measurement_theta_max and
> _diffrn_reflns_theta_max)
> mu (in mm-1): 2 (i.e. _exptl_absorpt_coefficient_mu)
> Transmission coeffs: 3 (i.e. _exptl_absorpt_correction_T_min and
> _exptl_absorpt_correction_T_max)
> Crystal dimensions: 1 or 2 depending upon apparent precision
> (i.e. _exptl_crystal_size_max,
> _exptl_crystal_size_mid and
> _exptl_crystal_size_min)
> R values: 3 (i.e. all of _refine_ls_R_factor_obs
> _refine_ls_R_factor_gt
> _refine_ls_R_factor_all
> _refine_ls_wR_factor_all
> _refine_ls_wR_factor_obs
> _refine_ls_wR_factor_gt
> _refine_ls_wR_factor_ref
> _diffrn_reflns_av_R_equivalents)
> Goodness of fit: 2 (i.e. all of _refine_ls_goodness_of_fit_all
> _refine_ls_goodness_of_fit_obs
> _refine_ls_goodness_of_fit_gt
> _refine_ls_goodness_of_fit_ref)
> Intensity decay: not more than 1
> (i.e. _diffrn_standards_decay_)
> Shift/su: 3 (i.e. _refine_ls_shift/su_max)
> (If after rounding we get 0.000 put as < 0.001)
> Electron density extremes: 2
> (i.e. _refine_diff_density_max and
> _refine_diff_density_min)
> Cell measurement temperature: not more than 1
> (i.e. cell_measurement_temperature)
>
>
>
>
>5.7. Commonly needed changes
>
>(1) Space group symbols: use correct CIF-defined format, not SHELX style,
>e.g.
>P2(1)/c should be 'P 21/c' and Fdd2 should be 'F d d 2'.
>(2) If no measured density, setting for method should be 'not measured' and
>setting for value should be ?
>(3) checkCIF may indicate rescaling of transmission factors; if absorption
>corrections are not made, the transmission factors should be set as ? and
>not
>numerical values.
>(4) Reflection observation threshold is often given as '>2sigma(I)' instead
>of
>'I>2\s(I)': note need for I before > and correct use of Greek symbol.
>(5) Number of standard reflections and intensity decay are usually both zero
>(0) for area detector data collections; these are often left as unset (?) by
>authors.
>(6) Treatment of H atoms in refinement: 'mixed' is default of
>SHELXL-produced
>CIF's regardless of actual treatment used, and is often incorrect: in many
>cases it should be 'constr' instead.
>(7) Weighting scheme formula: remove meaningless terms such as +0.00000P and
>trailing zeros on all numbers. Ask author for an actual formula instead of
>expressions like 'based on sigmas' or 'counting statistics'.
>(8) With residual electron density peaks of significant size
>(usually >1 e/A^3^), there should usually be a statement of their position,
>given in the _publ_section_exptl_refinement text.
>(9) Extinction coefficients <3sigma are insignificant and should not be
>given.
>(10) 'Absolute structure': remove any full literature reference from the
>experimental table; it belongs in the reference list. Somewhere there
>should
>be a statement of how Friedel pairs have been treated and whether the
>absolute
>configuration of chiral molecules has been determined by this experiment,
>assumed from the synthesis or other information, or is arbitrary for the
>structure as reported.
>(11) Watch out for cell parameters (and other values) with a final zero
>digit
>and an su of (10). Usually these zeros are spurious inventions of the
>software
>for generating the CIF. Ask the author for clarification, e.g. from the
>original diffractometer output.
>(12) Paragraphs in the text should be separated by blank lines.
>
>5.8. Graphics
>
>(1) Check the scheme (chemical formula diagram) for agreement with the
>overall
>formula. All entities should be present, including counter-ions and
>solvent.
>Avoid unnecessary detail, e.g. fully drawn phenyl groups instead of PPh~3~
>for a triphenylphosphine ligand. Charges should be given where appropriate.
>(2) Although structural Figures are not compulsory, they should usually be
>included. Ask at least for one Figure showing the molecular structure with
>displacement ellipsoids and all unique non-H atoms labelled. It helps if
>the
>orientation is not completely different from that of the scheme. Figures
>should be numbered, and referred to in the text sections.
>(3) Check the figure captions. Percentage probability levels must be stated
>for ellipsoids, and omission of any atoms (including H and minor disorder
>components) noted. There must be a caption for each Figure.
>(4) Atom labels and any other text should not intersect any atoms or bonds,
>and
>should be large enough to be clearly legible.
>(5) Stereo figures are not particularly useful in an electronic publication,
>as
>they will not be a fixed size.
>(6) Colour is welcomed, but it should have a purpose, e.g. distinguishing
>different atom types; this is particularly useful for ellipsoid plots, where
>there is little other available mechanism for making the distinction.
>
>5.9. Nomenclature
>Chemical compounds should where possible be given their full name according
>to
>IUPAC rules. Although this is checked when possible by the editorial staff,
>correct naming of a compound is the author's responsibility and ideally
>should
>also be checked by the Co-editor and referee(s) if used. Other points of
>nomenclature should be as in Notes for Authors. The encouragement of the
>correct use of bracket notation for planes, directions and forms is welcome.
>Unusual abbreviations should be explained in full when first used. Authors
>should be asked to supply notes on any nomenclature or usage which is not
>common in scientific journals.
>
>5.10. checkCIF alerts
>Level C alerts are not usually a problem. Some level B and all level A
>alerts
>need to be investigated. Authors should be encouraged, and in some cases
>required, to provide information in the text sections (usually in
>_publ_section_exptl_refinement) regarding these problems, even if they have
>not
>supplied VRF responses.
*.*
I also wanted to ask you and call you to possibly >correct once more your cif
in this regard, that how is it possible that the
>reported transmission values from your cif (Tmin/Tmax values) are fully
>identical with the calculated ones? Experinece says that these never fully
>agree to the 3rd decimal as it is your case. Look up in your files the values
>calculated from your experiment, check them that they do not deviate more
>than 10-15% from the calculated ones and replece them in your cif.
>Subsequently try to upload this cif or send me in a mail.
[ Last edited by brilliant on 2012-3-29 at 23:09 ] |
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