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shun789

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[交流] 请教各位高手 Systematic absence violations: 12 怎样处理？

Read instructions and data
Data: 3056 unique,    0 suppressed R(int) = 0.0368 R(sigma) = 0.0560
Systematic absence violations: 12 Bad equivalents: 0
** Cell contents from UNIT instruction and atom list do not agree **
wR2 =  0.0690 before cycle 1 for 3056 data and 181 / 181 parameters
GooF = S =    1.097;    Restrained GooF =    1.097  for    2 restraints
Mean shift/esd = 0.001 Maximum =  -0.034 for y  Pb1       at 15:02:46
Max. shift = 0.000 A for C12    Max. dU = 0.000 for C36
wR2 =  0.0690 before cycle 2 for 3056 data and 181 / 181 parameters
GooF = S =    1.097;    Restrained GooF =    1.097  for    2 restraints
Mean shift/esd = 0.000 Maximum =  -0.012 for y  Pb1       at 15:02:46
Max. shift = 0.000 A for C34    Max. dU = 0.000 for O4
wR2 =  0.0690 before cycle 3 for 3056 data and 181 / 181 parameters
GooF = S =    1.097;    Restrained GooF =    1.097  for    2 restraints
Mean shift/esd = 0.000 Maximum = 0.002 for  OSF          at 15:02:46
Max. shift = 0.000 A for C37    Max. dU = 0.000 for O2
wR2 =  0.0690 before cycle 4 for 3056 data and 181 / 181 parameters
GooF = S =    1.097;    Restrained GooF =    1.097  for    2 restraints
Mean shift/esd = 0.000 Maximum =  -0.001 for y  Pb1       at 15:02:46
Max. shift = 0.000 A for C39    Max. dU = 0.000 for C33
wR2 =  0.0690 before cycle 5 for 3056 data and 181 / 181 parameters
GooF = S =    1.097;    Restrained GooF =    1.097  for    2 restraints
Mean shift/esd = 0.000 Maximum =  -0.001 for y  Pb1       at 15:02:46
Max. shift = 0.000 A for C12    Max. dU = 0.000 for C32
wR2 =  0.0690 before cycle 6 for 3056 data and 181 / 181 parameters
GooF = S =    1.097;    Restrained GooF =    1.097  for    2 restraints
Mean shift/esd = 0.000 Maximum =  -0.001 for y  Pb1       at 15:02:46
Max. shift = 0.000 A for C42    Max. dU = 0.000 for O4
wR2 =  0.0690 before cycle 7 for 3056 data and 181 / 181 parameters
GooF = S =    1.097;    Restrained GooF =    1.097  for    2 restraints
Mean shift/esd = 0.000 Maximum =  -0.001 for y  Pb1       at 15:02:46
Max. shift = 0.000 A for C36    Max. dU = 0.000 for O4
wR2 =  0.0690 before cycle 8 for 3056 data and 181 / 181 parameters
GooF = S =    1.097;    Restrained GooF =    1.097  for    2 restraints
Mean shift/esd = 0.000 Maximum =  -0.001 for y  Pb1       at 15:02:46
Max. shift = 0.000 A for O2    Max. dU = 0.000 for C36
wR2 =  0.0690 before cycle 9 for 3056 data and 181 / 181 parameters
GooF = S =    1.097;    Restrained GooF =    1.097  for    2 restraints
Mean shift/esd = 0.000 Maximum =  -0.001 for y  Pb1       at 15:02:46
Max. shift = 0.000 A for C36    Max. dU = 0.000 for C37
wR2 =  0.0690 before cycle  10 for 3056 data and    2 / 181 parameters
GooF = S =    1.097;    Restrained GooF =    1.097  for    2 restraints
R1 =  0.0283 for 2899 Fo > 4sig(Fo)  and  0.0306 for all 3056 data
wR2 =  0.0690,  GooF = S = 1.097,  Restrained GooF = 1.097  for all data

** Extinction (EXTI) or solvent water (SWAT) correction may be required **

R1 =  0.0244 for 1548 unique reflections after merging for Fourier
Highest peak 0.62  at  0.4414  0.1846  0.4459  [  0.86 A from C39 ]
Deepest hole -2.21  at  0.2548  0.2345  0.4682  [  1.89 A from C27 ]

Systematic absence violations: 12 怎样处理？

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