coreCIF items for final approval

Howard Flack crystal at flack.ch
Mon Aug 6 10:04:39 BST 2007


David:

> The only place where you propose a definitive change is in item 8 and I accept this change.  The only alteration I would make to your propsed wording is to replace 'the same appropriate multiplicity' with 'a multiplicity of 1' which is in any case the default value.

   I think I do not agree with your revised wording.  To make clear what 
I have in mind, here is your example of a full bond list according to 
the way that I think it should be done.  The text should correspond to 
this example.

;
'An example where the multiplicity is given with a full bond list'
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_multiplicity
Ca1   F1   1_555  2.495(9)    1
Ca1   F2   1_555  2.291(10)   2
Ca1   F2   2_555  2.291(10)   2
Ca1   F2   3_565  2.391(11)   2
Ca1   F2   4_555  2.391(11)   2
Ca1   F3   2_545  2.214(11)   2
Ca1   F3   5_555  2.214(11)   2
Cr1   F1   1_555  1.940(11)   2
Cr1   F1   2_555  1.940(11)   2
Cr1   F2   1_555  1.918(9)    2
Cr1   F2   2_555  1.918(9)    2
Cr1   F3   1_555  1.848(10)   2
Cr1   F3   2_555  1.848(10)   2
;

> I assume that with these changes you are prepared to approve the document?

   Yes.  I forgot to write that at the end of my text.

H.


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