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4 Diagram requirements

A set of guidelines for preparing figures is available from http://journals.iucr.org/c/services/help/artwork/guide.html . Figures and chemical structure diagrams (see ¡ì2.10 for a typical example) should be prepared in HPGL, PostScript, encapsulated PostScript or TIFF format. The resolution of bitmap graphics should be a minimum of 600 d.p.i.



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Graphics

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. Check also for correct bonding representations, especially in delocalized groups.

For organic and metal-organic papers, Fig.1 is usually a view of the molecular structure, including the atom-numbering scheme (with no parentheses and with H atoms not labelled). If hydrogen atoms have been omitted, this should be stated. It helps if the orientation is not completely different from that of the scheme.

The Figure will usually contain more than one molecule if Z¡¯>1 in the asymmetric unit.

For molecules with crystallographic symmetry, the whole molecule should normally be shown, but not usually with all symmetry-generated atoms labelled; the caption should give the symmetry operation relating them to the corresponding labelled atoms or refer to a Table for this.

The caption should also state if any or all H atoms, or any other parts of the structure (e.g. disorder components) have been omitted.

Unless there are very good reasons, this Figure should show displacement ellipsoids, for which the probability level (%) should be stated in the caption. Atom labels and any other text should not intersect any atoms or bonds, and should be large enough to be clearly legible.

For packing diagrams, the caption should preferably state the view direction (correctly!) and the unit cell outline should be shown, with the origin and axes labelled. The caption should state what any dashed/dotted lines indicate (most commonly for hydrogen bonds); this applies for all Figures. Packing diagrams and other Figures that are not significantly discussed should be removed; ¡°Fig. 2 shows a packing diagram¡± is not a significant discussion!

Stereoviews rarely give any advantage over a well produced single view of comparable overall size. If one is used, any labels must appear, correctly positioned, in both views, not just in one.

Figures should be numbered, and referred to in the text sections. There must be a caption for each Figure.
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