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baishitou3

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1392.7
散金: 56
帖子: 215
在线: 79小时
虫号: 529304
注册: 2008-03-20
专业: 配位化学

[交流] 【求助】金币求助一个A类错误解决方法已有3人参与

Datablock: 0908am
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Bond precision: C-C = 0.0123 A Wavelength=0.71073
Cell: a=13.176(2) b=12.843(2) c=14.881(3)
alpha=90 beta=109.563(4) gamma=90
Temperature:  273 K
Calculated Reported
Volume 2372.8(7)  2372.7(7)
Space group P n  Pn
Hall group P -2yac  ?
Moiety formula C52 H36 Cu4 N16  C52H36Cu4N16
Sum formula C52 H36 Cu4 N16  C52H36Cu4N16
Mr 1139.17 1139.17
Dx,g cm-3 1.594 1.594
Z 2 2
Mu (mm-1) 1.825 1.825
F000 1152.0 1152.0
F000' 1154.77
h,k,lmax 15,15,17 15,15,17
Nref 4189[ 8363] 5388
Tmin,Tmax 0.584,0.578 0.584,0.578
Tmin' 0.573
Correction method= 'S
Data completeness= 1.29/0.64 Theta(max)= 25.000
R(reflections)= 0.0437( 4502) wR2(reflections)= 0.1070( 5388)
S = 0.994 Npar= 649

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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
PLAT036_ALERT_1_A No s.u. Given for Flack Parameter ..............       ?
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..       ?
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .    mixed
PLAT761_ALERT_1_A CIF Contains no X-H Bonds ......................       ?
PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles ..........       ?
--------------------------------------------------------------------------------

PLAT036_ALERT_1_A No s.u. Given for Flack Parameter ..............       ?这个错误怎么改才能符合要求啊???

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