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andyliu301

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 384.1
帖子: 52
在线: 12.3小时
虫号: 850113
注册: 2009-09-17
专业: 林产化学

[交流] 【求助】打扰各位大虾，进来看来问题在那？？谢谢了已有2人参与

Read instructions and data
Data: 6388 unique,    0 suppressed R(int) = 0.0277 R(sigma) = 0.0355
Systematic absence violations: 0 Bad equivalents: 49
  ** Cell contents from UNIT instruction and atom list do not agree **
wR2 =  0.4061 before cycle 1 for 6388 data and 409 / 409 parameters
GooF = S =    1.046;    Restrained GooF =    1.046  for    0 restraints
Mean shift/esd = 0.359 Maximum = 1.589 for  OSF          at 10:16:06
Max. shift = 0.008 A for H9C    Max. dU = 0.002 for O3
wR2 =  0.4050 before cycle 2 for 6388 data and 409 / 409 parameters
GooF = S =    1.031;    Restrained GooF =    1.031  for    0 restraints
Mean shift/esd = 0.154 Maximum = 1.418 for  OSF          at 10:16:07
Max. shift = 0.004 A for H9A    Max. dU = 0.001 for O3
wR2 =  0.4056 before cycle 3 for 6388 data and 409 / 409 parameters
GooF = S =    1.032;    Restrained GooF =    1.032  for    0 restraints
Mean shift/esd = 0.031 Maximum = 0.253 for  OSF          at 10:16:08
Max. shift = 0.005 A for H24C    Max. dU = 0.000 for O4
wR2 =  0.4056 before cycle 4 for 6388 data and 409 / 409 parameters
GooF = S =    1.032;    Restrained GooF =    1.032  for    0 restraints
Mean shift/esd = 0.014 Maximum = 0.150 for tors H24A    at 10:16:10
Max. shift = 0.005 A for H24C    Max. dU = 0.000 for O6
wR2 =  0.4056 before cycle 5 for 6388 data and 409 / 409 parameters
GooF = S =    1.032;    Restrained GooF =    1.032  for    0 restraints
Mean shift/esd = 0.008 Maximum = 0.129 for tors H24A    at 10:16:11
Max. shift = 0.004 A for H24C    Max. dU = 0.000 for O3
wR2 =  0.4056 before cycle 6 for 6388 data and 409 / 409 parameters
GooF = S =    1.032;    Restrained GooF =    1.032  for    0 restraints
Mean shift/esd = 0.006 Maximum = 0.108 for tors H24A    at 10:16:12
Max. shift = 0.003 A for H24C    Max. dU = 0.000 for O3
wR2 =  0.4056 before cycle 7 for 6388 data and 409 / 409 parameters
GooF = S =    1.032;    Restrained GooF =    1.032  for    0 restraints
Mean shift/esd = 0.004 Maximum = 0.088 for tors H24A    at 10:16:14
Max. shift = 0.003 A for H24C    Max. dU = 0.000 for O3
wR2 =  0.4056 before cycle 8 for 6388 data and 409 / 409 parameters
GooF = S =    1.032;    Restrained GooF =    1.032  for    0 restraints
Mean shift/esd = 0.003 Maximum = 0.070 for tors H24A    at 10:16:15
Max. shift = 0.002 A for H24C    Max. dU = 0.000 for O3
wR2 =  0.4056 before cycle 9 for 6388 data and    0 / 409 parameters
GooF = S =    1.032;    Restrained GooF =    1.032  for    0 restraints
R1 =  0.1002 for 3794 Fo > 4sig(Fo)  and  0.1410 for all 6388 data
wR2 =  0.4056,  GooF = S = 1.032,  Restrained GooF = 1.032  for all data
R1 =  0.1410 for 6388 unique reflections after merging for Fourier
Highest peak 0.92  at  0.4118  0.5671  0.5965  [  1.11 A from H3B ]
Deepest hole -0.74  at  0.2683  0.6513  0.2054  [  1.17 A from O4 ]

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