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【答案】应助回帖
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感谢参与，应助指数 +1
jieran927: 金币+100, ★★★★★最佳答案, 多谢calebby！ 2015-06-23 18:02:07
数据见附件。
Bond precision: C-C = 0.0060 A Wavelength=0.71073
Cell: a=24.063(3) b=10.0371(11) c=26.545(3)
alpha=90 beta=103.064(1) gamma=90
Temperature: 293 K
Calculated Reported
Volume 6245.3(13) 6245.3(12)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula 2(C30 H27 N6 O4 Zn), 2(C0.50 H2 O0.50) ?
Sum formula C61 H58 N12 O9 Zn2 C61 H58 N12 O9 Zn2
Mr 1233.97 1233.93
Dx,g cm-3 1.312 1.312
Z 4 4
Mu (mm-1) 0.832 0.832
F000 2560.0 2560.0
F000' 2563.18
h,k,lmax 28,11,31 28,11,31
Nref 5500 5488
Tmin,Tmax 0.833,0.861 0.838,0.865
Tmin' 0.833
Correction method= # Reported T Limits: Tmin=0.838 Tmax=0.865 AbsCorr = MULTI-SCAN
Data completeness= 0.998 Theta(max)= 25.000
R(reflections)= 0.0496( 3519) wR2(reflections)= 0.1475( 5488)
S = 1.040 Npar= 410
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 B
PLAT420_ALERT_2_B D-H Without Acceptor *O10 - *H1O .. Please Check
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.25 Report
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 3.8 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) ... 4.5 Ratio |
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2015-06-23 17:44:01, 155.89 K
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