24小时热门版块排行榜

返回列表

当前主题已经存档。

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

shun789

应助: (幼儿园)
在线:
虫号: 492245

[交流] 帮忙给我看看GooF值修的过程中很不稳定？

Read instructions and data
Data: 20965 unique,    0 suppressed R(int) = 0.1305 R(sigma) = 0.2318
Systematic absence violations: 0 Bad equivalents: 0
** Cell contents from UNIT instruction and atom list do not agree **
wR2 =  0.5740 before cycle 1 for  20965 data and  1360 /  1360 parameters
GooF = S =    1.566;    Restrained GooF =    1.566  for    0 restraints
Mean shift/esd = 0.171 Maximum =  -6.853 for  U22 O1       at 23:55:12
Max. shift = 0.130 A for C237    Max. dU = 0.162 for C237
wR2 =  0.5730 before cycle 2 for  20965 data and  1360 /  1360 parameters
GooF = S =    1.567;    Restrained GooF =    1.567  for    0 restraints
Mean shift/esd = 0.157 Maximum =  -9.073 for  U22 O1       at 23:55:34
Max. shift = 0.159 A for C237    Max. dU = 0.105 for C238
wR2 =  0.5743 before cycle 3 for  20965 data and  1360 /  1360 parameters
GooF = S =    1.573;    Restrained GooF =    1.573  for    0 restraints
Mean shift/esd = 0.153 Maximum =  -9.099 for  U22 O2       at 23:55:56
Max. shift = 0.304 A for C237    Max. dU =-0.132 for C238
wR2 =  0.6742 before cycle 4 for  20965 data and  1360 /  1360 parameters
GooF = S =    2.267;    Restrained GooF =    2.267  for    0 restraints
Mean shift/esd = 0.212 Maximum =  -7.670 for  U22 O2       at 23:56:17
Max. shift = 0.200 A for C230    Max. dU =-0.081 for C238
wR2 =  0.6642 before cycle 5 for  20965 data and  1360 /  1360 parameters
GooF = S =    2.124;    Restrained GooF =    2.124  for    0 restraints
Mean shift/esd = 0.173 Maximum =  -8.224 for  U22 O2       at 23:56:39
Max. shift = 0.169 A for O9    Max. dU = 0.145 for C238
wR2 =  0.6405 before cycle 6 for  20965 data and  1360 /  1360 parameters
GooF = S =    1.982;    Restrained GooF =    1.982  for    0 restraints
Mean shift/esd = 0.183 Maximum =  -8.765 for  U22 O2       at 23:57:01
Max. shift = 0.265 A for C238    Max. dU =-0.208 for C238
wR2 =  0.6348 before cycle 7 for  20965 data and  1360 /  1360 parameters
GooF = S =    1.953;    Restrained GooF =    1.953  for    0 restraints
Mean shift/esd = 0.191 Maximum =  -9.031 for  U22 O2       at 23:57:23
Max. shift = 0.203 A for O9    Max. dU =-0.144 for N228
wR2 =  0.6253 before cycle 8 for  20965 data and  1360 /  1360 parameters
GooF = S =    1.884;    Restrained GooF =    1.884  for    0 restraints wR2 =  0.6106 before cycle 9 for  20965 data and  1360 /  1360 parameters
GooF = S =    1.784;    Restrained GooF =    1.784  for    0 restraints
Mean shift/esd = 0.162 Maximum =  -9.568 for  U22 O2       at 23:58:07
Max. shift = 0.200 A for O10    Max. dU =-0.335 for C238
wR2 =  0.6127 before cycle  10 for  20965 data and    0 /  1360 parameters
GooF = S =    1.801;    Restrained GooF =    1.801  for    0 restraints
R1 =  0.2416 for 8689 Fo > 4sig(Fo)  and  0.3820 for all  20965 data
wR2 =  0.6127,  GooF = S = 1.801,  Restrained GooF = 1.801  for all data
R1 =  0.3811 for  20965 unique reflections after merging for Fourier
Highest peak 5.34  at  0.1381  0.3842  0.0537  [  0.05 A from O2 ]
Deepest hole -2.60  at  0.8526  0.9041  0.2612  [  0.33 A from O12 ]

回复此楼