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lili8023

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[求助] 合成的一个化合物，希望大家帮助解析一下已有4人参与

非常感谢大家的帮助，元素CHONSi

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2014-07-30 10:59:48, 1.16 M

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冲冲冲

1楼 2014-07-30 10:59:48

已阅关注TA 给TA发消息送TA红花 TA的回帖

gkmuse

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【答案】应助回帖

感谢参与，应助指数 +1

新手练习, 仅供参考.

The report of checkCIF,

Alert level A
EXPT009_ALERT_1_A  No crystal dimensions have been given.
         The following tests will not be performed.
         CRYSS_01,CRYSS_02
EXPT108_ALERT_1_A  The magnitudes of the crystal dimensions do not
         match the min, mid and max definitions
Alert level B
         Crystal system given = monoclinic
PLAT019_ALERT_1_B  _diffrn_measured_fraction_theta_full/_max < 1.0    0.884 Report
PLAT242_ALERT_2_B Low    Ueq as Compared to Neighbors for .....       Si1 Check
Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
         R factor given 0.101
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
         Weighted R factor given 0.334
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
         Calculated sin(theta_max)/wavelength = 0.5762
PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ...    Please Check
PLAT054_ALERT_1_C Medium  Crystal Dimension Missing (or Error) ...    Please Check
PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ...    Please Check
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................    0.33 Report
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....    2.51 Report
PLAT220_ALERT_2_C Large Non-Solvent  C    Ueq(max)/Ueq(min) Range       3.6 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for O1    --  C5    ..       6.0 su
PLAT241_ALERT_2_C High    Ueq as Compared to Neighbors for .....       C14 Check
PLAT242_ALERT_2_C Low    Ueq as Compared to Neighbors for .....       C13 Check
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.0051 Ang.

A 类错误, 是因为你的信息缺失. 一般解析者, 随意填个Size数据也可.

B类错误, 参见此帖 http://muchong.com/bbs/viewthread.php?tid=5870913&fpage=1&target=blank

盲解相当费时的, 需要一点点尝试. 希望楼主以后求助的话, 上结构吧.