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bomblee

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虫号: 225689
注册: 2006-03-23
性别: GG
专业: macromolecule

[交流] 【请教】铜靶晶体数据问题

麻烦高手帮忙看一下，A类错误应该怎么解决！还有就是Nref 1333（cal） 344（reported）为什么差这么多！（注：分子具有C3对称性）
Datablock: 1
Bond precision: C-C = 0.0322 A Wavelength=1.54184
Cell: a=14.425(8) b=14.425(8) c=6.2580(18)
alpha=90 beta=90 gamma=120
Temperature: 293 K
Calculated Reported
Volume 1127.7(9) 1127.7(9)
Space group P -3 P -3
Hall group -P 3 -P 3
Moiety formula C27 H18 Fe N3 O3 ?
Sum formula C27 H18 Fe N3 O3 C27 H18 Fe N3 O3
Mr 488.29 488.29
Dx,g cm-3 1.438 1.438
Z 2 2
Mu (mm-1) 5.652 5.652
F000 502.0 502.0
F000’ 501.14
h,k,lmax 17,17,7 8,14,5
Nref 1333 344
Tmin,Tmax 0.102,0.191
Tmin’
Correction method= SPHERE
Data completeness= 0.258 Theta(max)= 66.480
R(reflections)= 0.0676( 259) wR2(reflections)= 0.1729( 344)
S = 1.034 Npar= 98

Alert level A
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 66.48
From the CIF: _diffrn_reflns_theta_full 66.48
From the CIF: _reflns_number_total 344
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 1333
Completeness (_total/calc) 25.81%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.26
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.26
PLAT088_ALERT_3_A Poor Data / Parameter Ratio .................... 3.51

[ Last edited by bomblee on 2010-5-5 at 13:17 ]

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