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wy_why007

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[交流] 【求助】投acta cry e被拒，作者写的意见，我该如何解决他提的问题

各位大侠：
我的水平不高，写了篇文章投acta cry e被拒，编辑提了些意见，我不能解决，请各位大侠帮帮忙，谢谢！我还想问一下，投acta cry e可以更换编辑吗？谢谢！

下面是编辑提的意见：
The refinement has not fully converged and the number of L.S. was low.
You should after each cycle change in the generated *.res the weighting scheme as suggested, to rename *res to *.ins and to repeat the refinement until the wighting
scheme more or less converges to stable values.

One again: There is a very short O…H…O hydrogen bond. It is wrong to restrain
the pertinent distance O-H. All the description and the discussion of the structure
is wrong!

_publ_section_exptl_refinement
;
Positional parameters of all the H atoms bonded to O and N atoms were calculated
geometrically and were allowed to ride on the C atoms to which they are
bonded. All H atoms had their displacement parameters constrained to be 1.2
(for those bonded to C atoms) or 1.5 (for those bonded to N and O atoms) times
that of their hosts. O---H distances were refined with a restrained bond
distance of 0.82 (1) \%A using DFIX command implemented in
SHELXL97 (Sheldrick, 2008).
;
This is a blunder! You should always consult the difference electron density map.
If you had had done it you would have seen the position of the H atom involved in the
short O…H…O bond.



_publ_section_abstract
;
The bisphosphonic acid group in the title compound, C~7~H~14~N~2~O~7~P~2~, has a
strcture similar to zoledronic acid (ZL). ZL is a potent bone antiresorptive
bisphosphonate drug having significant activity against several parasitic
protozoa. EIHDP has inner-salt character, consisting of a negatively charged
PO~3~ group and a positively charged N1 atom. The crystal packing is dominated
by an extensive hydrogen bonding network.
;
There is no PO3 group, rather alkylphosphate.
ZL has nothing to do in Abstract because it is not a title structure.
“inner salt” character: It is quite common that the parts of the molecules
have a different charge. The most important features, such as the description
of the H-bonding, is missing.

phosphonate atom O7 is ionized and
the H atom is transferred to atom N1, which adopts a tetrahedral geometry
(Table 1).

But O7 is an acceptor of the H-bond. Why is not ionized O5? In other words
how can you determine the origin of the H atom attached to N?

Please avoid using abbreviations: The PCP backbone

I must partly apologize for one thing: Using a higher theta limit you the theta shell
is not complete. I would suggest you to remeasure the structure again
Even
_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full             25.00
is quite low.

Your submission has been rejected twice. It would be pity if such a structure is
lost in case of rejection because the short O…O hydrogen bond is quite interesting.

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1楼2010-08-23 16:16:30

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

marise

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★
wsht212(金币+1):谢谢交流，希望常来！ 2010-08-23 19:21:31
wy_why007(金币+5): 2010-08-24 07:41:22

重新收录数据，你看这句话：

“I must partly apologize for one thing: Using a higher theta limit you the theta shell is not complete. I would suggest you to remeasure the structure again”

一般完整率要达到98%以上。