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wy_why007

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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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marise

ľ³æ (СÓÐÃûÆø)

¡ï
wsht212(½ð±Ò+1):лл½»Á÷£¬Ï£Íû³£À´£¡ 2010-08-23 19:21:31
wy_why007(½ð±Ò+5): 2010-08-24 07:41:22
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¡°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¡±

Ò»°ãÍêÕûÂÊÒª´ïµ½98%ÒÔÉÏ¡£
2Â¥2010-08-23 16:40:25
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gohappy

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wsht212(½ð±Ò+1):лл½»Á÷£¬Ï£Íû³£À´£¡ 2010-08-23 19:21:41
wy_why007(½ð±Ò+5): 2010-08-24 07:42:29
L.S.  ÀïµÄÊýÖµÉè¸ßÒ»µã£¬ÔÙÐÞÕý
3Â¥2010-08-23 16:49:56
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xiaochong98

ľ³æ (Ö°Òµ×÷¼Ò)

wy_why007(½ð±Ò+5): 2010-08-24 07:42:35
Your submission has been rejected twice.
»»±à¼­±»½ÓÊܵĿÉÄÜÐÔÒ²·Ç³£Ð¡£¬Ò»°ãÇé¿öϲ»»á»»±à¼­µÄ¡£
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4Â¥2010-08-23 19:02:27
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chery_yun

wy_why007(½ð±Ò+20):¸ÐлÄãµÄ°ïÖú£¬ÎÒ¶Ô¾«ÐÞ²»¶®£¬ÄãÄÜ·ñ°ïÎÒµÄÊý¾Ý¾«ÐÞһϣ¿£¿Ð»Ð»£¡ 2010-08-24 09:46:37
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