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Printing of multiple geometry values

  • To: Multiple recipients of list <coredmg@iucr.org>
  • Subject: Printing of multiple geometry values
  • From: Brian McMahon <bm@iucr.org>
  • Date: Thu, 3 Sep 1998 11:57:13 +0100 (BST)

Dear Colleagues

David Brown has noticed that for many papers in Acta C (generally inorganic
structures), in the tables of bond length, where multiple symmetry-related
bonds occur, a multiplicity factor is often printed, e.g.

	Ba(1)  O(2)  2.316(3)  x6

He has raised the question with the Chester Editorial Office of whether this
information could be stored in a CIF, using some new data name such as
_geom_bond_mult. Amanda Berry at Chester has pointed out to me that papers
are received with entries such as

        Ba(1)  O(2)^i,iii^  2.316(3)  x2
and even
        Ba(1)  O(2)^i,iii^  2.316(3)  x4  

I'm not sure what one should make of the latter case.

Amanda says "A non-standard table [i.e. a table generated with some local
data names of the type _geom_extra_tableA_col_1] is the easiest method for
us and this would give the author more flexibility in preparing tables for
publication in Acta C and, in the above case, Acta B. The authors could still 
list all of geometry in the usual loops with the _publ_flag set to 'no'."

This is of course largely a matter of presentation in the journal; but I am
interested in the views of other members of this group.

Regards
Brian

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