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chenjing3636

木虫 (小有名气)

[求助] checkcif BC类错误 已有3人参与

Alert level B
PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.8 Note
Alert level C
PLAT148_ALERT_3_C su on the a - Axis is (Too) Large ........ 0.020 Ang.
PLAT148_ALERT_3_C su on the b - Axis is (Too) Large ........ 0.0200 Ang.
PLAT148_ALERT_3_C su on the c - Axis is (Too) Large ........ 0.030 Ang.
PLAT213_ALERT_2_C Atom C13 has ADP max/min Ratio ..... 3.1 prolat
PLAT213_ALERT_2_C Atom C14 has ADP max/min Ratio ..... 3.2 prolat
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Zn1 -- S1 .. 5.7 su
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C13 Check
PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C14 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... N6 Check
PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C12 Check
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0088 Ang.
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xyq123521

新虫 (小有名气)

【答案】应助回帖

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感谢参与,应助指数 +1
chenjing3636: 金币+10, ★有帮助 2014-03-22 20:08:45
估计应该重新测试了,是硬伤
2楼2014-03-22 15:20:36
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jackdeng

专家顾问 (著名写手)

【答案】应助回帖

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lijunjie84: 金币+1, 言之有理,bc类错误基本没大问题了 2014-03-28 16:51:01
chenjing3636: 金币+20, ★有帮助 2014-04-04 11:24:05
从你的这些错误来看,总的原因是由于晶体质量不好导致的某些原子的椭球取向问题,可能存在某些热振动过大的原子,如果晶体结构较好,又不发专业的晶体学杂志的话,不是什么大问题,毕竟是B类和C类的错误。
3楼2014-03-27 13:01:51
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and

铜虫 (小有名气)

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chenjing3636: 金币+30, ★有帮助 2014-04-04 11:24:14
你的晶体数据不好,a,b,c偏差大,重新还原一下数据,重解结构,看看有结果没有改善。温度因子异常往往由双晶引起。要发结构的文章需要挑质量好的晶体重新收集数据。
4楼2014-03-27 16:01:40
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