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Acta E cif写作指南及主编的文章
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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 'I2\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 最后你去检查cif一下，最好不要有A,B类型的错误，否则要做必要的解释http://journals.iucr.org/services/cif/checkcif.html 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. |
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