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yangjuan8880

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[½»Á÷] ¡¾Çë½Ì¡¿¾§Ìåѧ±¨E µÄ±à¼­¸øÁËÏÂÃæ¼¸ÌõÐÞ¸ÄÒâ¼û£¬²»ÖªÈçºÎ½â´ð£¬Çë¸ßÊÖÖ¸½Ì£¡

Ͷ¸å¹ý³ÌÖб༭¾ÍÊý¾Ý¾«ÐÞ²¿·ÖÌá³öÁËÏÂÃæµÄ¼¸¸öÎÊÌ⣬²»ÖªµÀÈçºÎ»Ø´ð£¨×Ô¼º²»»á½â½á¹¹£©£¬ÄÄλ¸ßÊÖ¿ÉÒÔ°ïæ£¬Âé·³ÁôÏÂÄãµÄµç×ÓÓÊÏäÎÒ°ÑÊý¾Ý¸øÄ㷢ϡ£

ÔÚÊý¾Ý¾«ÐÞ²¿·Ö£¬ÎÒÊÇÕâÑùÃèÊöµÄ¡°All H atoms bounded to C atoms were placed in calculated positions and treated in a riding-model approximation, with C ---H = 0.93 A and Uiso(H)= 1.2 Ueq(O). The positions of carboxylic H atoms were found from a difference Fourier map and refined with distance restraints O---H (carboxyl) = 0.85 A and Uiso(H) = 1.2 Ueq(O). The benzoic acid [C56---C57---C58---C59---C60---C61---C62---O11---O12---H12] was treated as disorder over two sites, with refined ccupancies 0.496(5) and 0.504(5).

±à¼­¹ØÓÚÕâÒ»²¿·ÖµÄÎÊÌâÈçÏ£º
1£©There should be much more details about how disorder was treated: why was it introduced; how the occupancies were determined, etc.

2£©All non-standard refinement technique and special atom_site_refinement_flags present in the atomic list should be mentioned and justified in publ_section_exptl_refinement.

3£©On the other hand, refinement of H atoms with bond restraint should be reflected in the atom_site_refinement_flags in the atomic coordinate table ¨C the atomic coordinate table as it is given below is not consistent
with the above description.

4£©_refine_diff_density_max    1.169
_refine_diff_density_min   -1.134
if _refine_diff_density_max and _refine_diff_density_min absolute value is > 1 eA-3, the location of the highest peak and deepest hole should be
given in _publ_section_exptl_refinement.

[ Last edited by yangjuan8880 on 2010-10-20 at 09:06 ]
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henancjl

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lanmao20

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yangjuan8880(½ð±Ò+5): 2010-10-20 09:58:44
yangjuan8880(½ð±Ò+5): 2010-10-20 12:30:25
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