有机配体上的苯环中的碳不稳定，怎么解决？ - 晶体 - 晶体解析

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小阳0725

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专业: 高分子组装与超分子结构

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39楼: Originally posted by wenbin2012 at 2017-11-10 09:47:52
无序，简单点来说，就是原子的热振动大，原子位置不固定，要裂分成两个位置或者多个位置，而占有率加和为1....

大神，用OLEX精修后check出现这种情况
Syntax problems

Your CIF has syntax errors as listed below. No further checks will be performed. Please fix and recheck your CIF.
ERROR: Unexpected string (TITL) at line 23386
>>> "TITL"
*** There is an unexpected word or number as indicated. This may be because
a loop is intended but the loop_ keyword has been missed out; or a phrase
with several words is not enclosed in matching delimiting quote marks;
or a text field (extending over several lines) is not properly closed
with a final semicolon; or a data_ block header has not yet been seen.
ERROR: Unexpected string (1-171101_a.res) at line 23386
ERROR: Unexpected string (in) at line 23386
ERROR: Unexpected string (P2(1)/n) at line 23386
ERROR: Unexpected string (CELL) at line 23387
>>> "CELL"
ERROR: Unexpected string (17.7817) at line 23387
ERROR: Unexpected string (13.1004) at line 23387
ERROR: Unexpected string (41.0140) at line 23387
ERROR: Unexpected string (90.00) at line 23387
ERROR: Unexpected string (97.63) at line 23387
ERROR: Unexpected string (90.00) at line 23387
ERROR: Unexpected string (SPGR) at line 23388
>>> "SPGR"
ERROR: Unexpected string (P21/n) at line 23388
ERROR: Unexpected string (Q101) at line 23391
>>> "Q101"
ERROR: Unexpected string (0.512) at line 23391
ERROR: Unexpected string (0.643) at line 23391
ERROR: Unexpected string (0.219) at line 23391
ERROR: Unexpected string (!) at line 23391
ERROR: Unexpected string (4.23) at line 23391
ERROR: Unexpected string (eA-3) at line 23391
-------------------------------------------------------------------------
Only the first 20 errors are printed out. Please fix these and try again!

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41楼2017-11-10 16:04:22

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wenbin2012

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40楼: Originally posted by 小阳0725 at 2017-11-10 16:00:29
大神，为什么我用OLEX再次精修你的数据，就无法进行CHECKCIF，显示错误？...

我也是用olex软件精修的。你用olex精修，能修得动吗？

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42楼2017-11-10 21:06:58

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wenbin2012

铁杆木虫 (正式写手)

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41楼: Originally posted by 小阳0725 at 2017-11-10 16:04:22
大神，用OLEX精修后check出现这种情况
Syntax problems

Your CIF has syntax errors as listed below. No further checks will be performed. Please fix and recheck your CIF.
ERROR: Unexpected string (T ...

我用之前发给您的数据，是可以checkcif的。我不知道您干了什么事。

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