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ayzhjz

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[交流] 请教编辑提出的问题.

投一个ACTAE,编辑提出如下问题:
Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF." If the structure is non-centrosymmetric with atoms HEAVIER than silicon the following two line items must be present in the CIF:
_refine_ls_abs_structure_details
_refine_ls_abs_structure_Flack
We have estimated the number of Friedel related reflections in your data set from a comparison of your value of _reflns_number_total with the theoretical number calculated for the symmetry-unique portion of reciprocal space out to your stated theta(max). We ask you to check our estimate and correct as necessary.
请问编辑是想让我们作什么?谢谢了!

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1楼 2009-03-26 21:49:50

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

paopaomeng

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洛阳学子(金币+1,VIP+0):积极回复 4-8 21:14

IF Z > Si .and. NFDRAT > 0.5 issue a General ALERT
"Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF."
If the structure is non-centrosymmetric with atoms HEAVIER than silicon the following two line items must be present in the CIF:
  _refine_ls_abs_structure_details
  _refine_ls_abs_structure_Flack

We have estimated the number of Friedel related reflections in your data set from a comparison of your value of _reflns_number_total with the theoretical number calculated for the symmetry-unique portion of reciprocal space out to your stated theta(max). We ask you to check our estimate and correct as necessary. Then add the number of Friedel pairs used in the refinement to the _refine_ls_abs_structure_details line so that it looks like:

  _refine_ls_abs_structure_details 'Flack (1983), XXXX Friedel pairs'

and replace the XXXX with the actual number of Friedel pairs used in the refinement. [An easy way to determine the number of Friedel pairs is to look at the difference between the number of unique reflections used in SHELXL when a MERG2 and MERG 3 instruction is used (MERG 3 forces Friedel pairs to be merged before use).]