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江湖神

铁虫 (小有名气)

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在线: 33小时
虫号: 3163212
注册: 2014-04-25
性别: GG
专业: 无机材料化学

[求助] 求解这个应该怎么处理？已有3人参与

求解这个应该怎么处理？
主要问题是rint和rsigma应该怎么处理以及Warning: no match for 6 atoms in  FREE求详细的解决办法，一定要详细，我比较笨如果回答好的，可以加分。
Read instructions and data
** Warning: no match for 6 atoms in  FREE  **
Data: 5623 unique,    0 suppressed R(int) = 0.0732 R(sigma) = 0.1145
Systematic absence violations: 0 Bad equivalents: 0
  ** Cell contents from UNIT instruction and atom list do not agree **
wR2 =  0.3732 before cycle 1 for 5623 data and 496 / 496 parameters
GooF = S =    1.055;    Restrained GooF =    1.055  for    0 restraints
Mean shift/esd = 0.245 Maximum = 2.177 for  U33 C3       at 17:42:07
Max. shift = 0.064 A for C2    Max. dU = 0.078 for C3
wR2 =  0.3526 before cycle 2 for 5623 data and 496 / 496 parameters
GooF = S =    0.982;    Restrained GooF =    0.982  for    0 restraints
Mean shift/esd = 0.192 Maximum = 2.186 for  U22 C2       at 17:42:08
Max. shift = 0.177 A for C2    Max. dU =-0.149 for C2
wR2 =  0.3454 before cycle 3 for 5623 data and 496 / 496 parameters
GooF = S =    0.962;    Restrained GooF =    0.962  for    0 restraints
Mean shift/esd = 0.150 Maximum = 2.175 for  U22 C2       at 17:42:09
Max. shift = 0.133 A for C2    Max. dU =-0.279 for C3
wR2 =  0.3393 before cycle 4 for 5623 data and 496 / 496 parameters
GooF = S =    0.942;    Restrained GooF =    0.942  for    0 restraints
Mean shift/esd = 0.173 Maximum =  -2.597 for  U22 C3       at 17:42:10
Max. shift = 0.170 A for C2    Max. dU =-0.413 for C3
wR2 =  0.3378 before cycle 5 for 5623 data and 496 / 496 parameters
GooF = S =    0.937;    Restrained GooF =    0.937  for    0 restraints
Mean shift/esd = 0.168 Maximum = 1.871 for  U22 C2       at 17:42:12
Max. shift = 0.121 A for C2    Max. dU =-0.056 for C2
wR2 =  0.3360 before cycle 6 for 5623 data and 496 / 496 parameters
GooF = S =    0.931;    Restrained GooF =    0.931  for    0 restraints
Mean shift/esd = 0.157 Maximum = 1.460 for  U22 C2       at 17:42:13
Max. shift = 0.121 A for C2    Max. dU =-0.034 for C3
wR2 =  0.3344 before cycle 7 for 5623 data and 496 / 496 parameters
GooF = S =    0.926;    Restrained GooF =    0.926  for    0 restraints
Mean shift/esd = 0.073 Maximum = 1.039 for  U22 C2       at 17:42:14
Max. shift = 0.082 A for C2    Max. dU =-0.045 for C3
wR2 =  0.3344 before cycle 8 for 5623 data and 496 / 496 parameters
GooF = S =    0.926;    Restrained GooF =    0.926  for    0 restraints
Mean shift/esd = 0.042 Maximum = 0.922 for  U22 C2       at 17:42:15
Max. shift = 0.031 A for C2    Max. dU =-0.038 for C3
wR2 =  0.3339 before cycle 9 for 5623 data and 496 / 496 parameters
GooF = S =    0.924;    Restrained GooF =    0.924  for    0 restraints
Mean shift/esd = 0.047 Maximum = 0.910 for  U22 C2       at 17:42:17
Max. shift = 0.055 A for C2    Max. dU =-0.041 for C3
wR2 =  0.3333 before cycle  10 for 5623 data and 496 / 496 parameters
GooF = S =    0.922;    Restrained GooF =    0.922  for    0 restraints
Mean shift/esd = 0.065 Maximum = 0.854 for  U22 C2       at 17:42:18
Max. shift = 0.088 A for C2    Max. dU =-0.047 for C3
wR2 =  0.3325 before cycle  11 for 5623 data and    0 / 496 parameters
GooF = S =    0.920;    Restrained GooF =    0.920  for    0 restraints
R1 =  0.1026 for 2458 Fo > 4sig(Fo)  and  0.1798 for all 5623 data
wR2 =  0.3325,  GooF = S = 0.920,  Restrained GooF = 0.920  for all data
R1 =  0.1799 for 5623 unique reflections after merging for Fourier
Highest peak 0.51  at  0.4917  0.2764  0.8456  [  0.65 A from C3 ]
Deepest hole -0.27  at  0.3556  0.4792  0.6067  [  0.52 A from C45 ]

[ Last edited by linhua0402313 on 2015-11-29 at 09:03 ]

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