论文投稿晶体精修问题，晶体小白，还请大神相助！
These CheckCif A and B alerts are raised by this structure. This is for your information only - you may wish to address these issues before re-submitting your cif file to the CCDC.
420_ALERT_2_B D-H Without Acceptor O27 --H27 . Please Check
420_ALERT_2_B D-H Without Acceptor O28 --H28 . Please Check
430_ALERT_2_B Short Inter D...A Contact O23 ..N9 . 2.81 Ang.
Structure wg03 (CCDC 1815466): C113 H150 Cd2.02 Dy2 N9 O25
These CheckCif A and B alerts are raised by this structure:
080_ALERT_2_A Maximum Shift/Error ............................ 1.32 Why ?
220_ALERT_2_B Non-Solvent Resd 2 C Ueq(max)/Ueq(min) Range 7.0 Ratio
241_ALERT_2_B High 'MainMol' Ueq as Compared to Neighbors of O12 Check
410_ALERT_2_B Short Intra H...H Contact H9BA ..H9EA . 1.89 Ang.
420_ALERT_2_B D-H Without Acceptor O10 --H . Please Check
420_ALERT_2_B D-H Without Acceptor O21 --H21A . Please Check
420_ALERT_2_B D-H Without Acceptor O21 --H21B . Please Check
420_ALERT_2_B D-H Without Acceptor O22 --H22 . Please Check
420_ALERT_2_B D-H Without Acceptor O25 --H25A . Please Check
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京公网安备 11010802022153号
我看了一下您的晶体数据，p21n那个数据，重新把O27和O28加氢，加对位置就好。还有您确定O23是负二价的氧？不是一个水分子？如果加上两个氢原子后，估计ALERT_2_B Short Inter D...A Contact O23 ..N9 . 2.81 Ang. 这个错误就没有了。wg03这个晶体就不好解决了，
祝福
祝福