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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. Òâ˼ÊÇ˵ÎÒÔÚ¸øË®ÉϼÓÇâÊÇËùÓеÄÇâÔ×Ó¶¼¸øÏÞÖÆÁËÆä¼ü³¤Îª0.85A£¬¶øÎÒÔÚÎÄÖÐȴûÓÐÖ¸³öÀ´¡£¶ø¶ÔÓÚ¾§ÌåÊý¾ÝÖеÄÏÞÖÆÊdz£¼ûµÄ£¬µ«ÊÇÈκεÄÏÞÖÆÊÇÐèÒªÁгöÀ´µÄ¡£ ÎÒÏëÕâÑù»Ø´ð£º all the hydrogen atoms were located from the Fourier map and refined with the O-H bond lengths restrainting of 0.850 A. ²»ÖªÈçºÎ£¬Ï£Íû´ó¼ÒÖ¸µã¡£¸ÃÈçºÎд£¿ |
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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."" ÎÒ¾õµÃreviewerµÄÒâ¼ûÖ»ÊÇÒªÄãд³öÀ´¾ÍºÃÁË...ËùÒÔÖ»ÒªÓгÂÊö¾ÍokÁË ²»¹ýÄãµÄbond lengths restrainting of 0.850 AÕâ¾ä¹Ö¹ÖµÄ ÓÈÆäÊÇrestraintÊÇÃû´Ê...Èç¹ûÒªµ±¶¯Ãû´ÊÓÃrestraning.... restrainting of?ÎÒ¾õµÃÕâÑùдÊDz»¶ÔµÄ...²»¹ý»¹Çëר¼Ò½¨ÒéһϠ|
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4Â¥2009-07-14 10:22:37
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wwt1806(½ð±Ò+1,VIP+0):ллÌáÐÑ 7-14 10:48
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""... from the different Fourier maps ..... "" ???????...????]???v different Fourier maps ????? difference Fourier maps ... |
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