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Ê×ÏÈÖÔÐĵظÐлxi2004ÀÏʦµÄ°ïÖú¡£ ÎÒͶÁËһƪÎÄÕ£¬ÆäÖÐÓÐÈçÏÂÉó¸åÒâ¼ûÔõÑù½â¾öºÍ»Ø¸´£¿Çó¸÷λ´óÏÀ°ïÖú¡£ For example, the disorder in the water molecule is not addressed. For the authors consideration, the use of the PART instruction can help separate interaction between the two disordered components of the water molecule. The authors have outdated references/template for their software. The software used in refining the structure is SHELXL-2014, not SHELXL-97 as stated in the body text. This and the appropriate references should be corrected and updated. The contraction of the data to 50 deg. in 2-theta and the omission of the [1 0 0] reflection should also be noted in the refinement section. Examining the model, the authors have multiple instances of HTAB. It is not clear why there are more than one set of HTAB instructions. This also leads me to ask: why were these metrics not discussed? As noted above the water molecule at the very least is involved in hydrogen-bonding. Õâ¸öÊý¾ÝÊÇÓÃshelxl97½âÎöµÄ£¬µ«ÊÇÉÏ´«Ê±ÐèÒªÓÃshelxl2014´¦Àí£¬ÓÚÊÇÎÒÓÃ2014¾«ÐÞÁ˼¸ÂÖ£¬ÉÏ´«£¬Ã»ÓгöÏÖ´íÎó¡£ÏÖÔÚÉó¸åר¼Ò¾Í´ËÌá³öÁËÉÏÊöÎÊÌ⣿ϣÍû¸÷λ´óÏÀ°ïæ¿´¿´£¬Ð»Ð»¸÷λ£¡£¡£¡@xi2004 [ Last edited by sty112 on 2017-4-24 at 09:42 ] |
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