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Hydrogen atom treatment for water molecules is wrong.  The authors state that the hydrogen atoms were located from the Fourier map, implying that they are freely refined.  However, all O-H bond lengths are 0.850 and have clearly been subject to restraints which are not detailed in the manuscript or the CIF.  Any restraints to a crystallographic model most be detailed ¨C there is no problem in using these restraints but it must be clear how the hydrogen positions have been fixed.
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all the hydrogen atoms were located from the Fourier map and refined with the O-H bond lengths restrainting of 0.850 A.
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yy0520yy

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wwt1806(½ð±Ò+1,VIP+0):¹ÄÀøÏÂг棬¹þ¹þ 7-14 10:21
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2Â¥2009-07-14 10:11:08
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staphlee

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wwt1806(½ð±Ò+2,VIP+0):¿´À´Òâ˼ÊǶԵÄÁË£¬ºÇºÇ£¬Ð»Ð»½»Á÷ 7-14 10:20
ÒýÓûØÌû:
Originally posted by wwt1806 at 2009-7-14 09:54:
Hydrogen atom treatment for water molecules is wrong.  The authors state that the hydrogen atoms were located from the Fourier map, implying that they are freely refined.  However, all O-H bond len ...

""all the hydrogen atoms were located from the Fourier map and refined with the O-H bond lengths restrainting of 0.850 A.""

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²»¹ýÄãµÄbond lengths restrainting of 0.850 AÕâ¾ä¹Ö¹ÖµÄ
ÓÈÆäÊÇrestraintÊÇÃû´Ê...Èç¹ûÒªµ±¶¯Ãû´ÊÓÃrestraning....
restrainting of?ÎÒ¾õµÃÕâÑùдÊDz»¶ÔµÄ...²»¹ý»¹Çëר¼Ò½¨ÒéÒ»ÏÂ
3Â¥2009-07-14 10:18:38
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wwt1806

ľ³æ (ÕýʽдÊÖ)

Hydrogen atoms of water molecule were located from the different
Fourier maps and refined isotropically with the O-H distances fixing
on 0.85 Å.

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4Â¥2009-07-14 10:22:37
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xi2004

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

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wwt1806(½ð±Ò+2,VIP+0):ÄãµÄÒâ˼ÊǰÑHµÄUeq¸Ä³É-1.2£¿ 7-14 10:48
ÒýÓûØÌû:
Originally posted by wwt1806 at 2009-7-14 10:22:
Hydrogen atoms of water molecule were located from the different
Fourier maps and refined isotropically with the O-H distances fixing
on 0.85 Å.

ÕâÑùÓ¦¸Ã¿ÉÒÔÁ˰ɣ¬¹þ¹þ£¬Õâ¸öÊÇÎÒÔÚÀ ...

ÄãµÄHµÄUeqÐÞÕýÁË?²»¼ûµÃ°É?
xi2004-emuch@163.com
5Â¥2009-07-14 10:37:02
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staphlee

½ð³æ (ÕýʽдÊÖ)

¡ï
wwt1806(½ð±Ò+1,VIP+0):ллÌáÐÑ 7-14 10:48
???????:
Originally posted by wwt1806 at 2009-7-14 10:22:
Hydrogen atoms of water molecule were located from the different
Fourier maps and refined isotropically with the O-H distances fixing
on 0.85 Å.

??????????????????????????????? ...

""... from the different Fourier maps ..... ""
???????...????]???v different Fourier maps
????? difference Fourier maps ...
6Â¥2009-07-14 10:40:10
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staphlee

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by xi2004 at 2009-7-14 10:37:


ÄãµÄHµÄUeqÐÞÕýÁË?²»¼ûµÃ°É?

ÀÏŽŸÕfµÄÊÇÔÚ.ins°ÑšäµÄUeq¸Äžé -1.2
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