求助帮我解决CIF中的A B类问题
我的问题是
Alert level A
PLAT211_ALERT_2_A ADP of Atom C4 is N.P.D. or (nearly) 2D ... Please Check
Alert level B
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 4.04 Report
PLAT242_ALERT_2_B Low Ueq as Compared to Neighbors for ..... N3 Check
我把晶体数据也提供了 希望有人能帮我直接解决。
急用!
非常感谢!
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完整度不够,这个没办法。
Bond precision: N- C = 0.0095 A Wavelength=0.71073
Cell: a=12.4415(10) b=8.5818(4) c=12.4877(7)
alpha=90 beta=105.143(6) gamma=90
Temperature: 293 K
Calculated Reported
Volume 1287.02(14) 1287.02(13)
Space group I 2/a I2/a
Hall group -I 2ya ?
Moiety formula C4 Cu3 N4, 2(C H4 N0.50) ?
Sum formula C6 H8 Cu3 N5 C6 H8 Cu3 N5
Mr 340.82 340.79
Dx,g cm-3 1.759 1.759
Z 4 4
Mu (mm-1) 4.883 4.883
F000 664.0 664.0
F000' 667.92
h,k,lmax 14,10,14 14,10,14
Nref 1136 998
Tmin,Tmax 0.355,0.415 0.413,0.474
Tmin' 0.328
Correction method= # Reported T Limits: Tmin=0.413 Tmax=0.474 AbsCorr = MULTI-SCAN
Data completeness= 0.879 Theta(max)= 25.000
R(reflections)= 0.0473( 859) wR2(reflections)= 0.1349( 998)
S = 1.056 Npar= 81
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.879 Note
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.44 Report
PLAT420_ALERT_2_C D-H Without Acceptor *N3 - *H3A .. Please Check
PLAT420_ALERT_2_C D-H Without Acceptor *N3 - *H3B .. Please Check,
不少点没收到,重新收一下吧。
Omit -3 50
已经试过了,是吧
没办法了,重收吧