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请教各位高手 Systematic absence violations: 12 怎样处理？
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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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xi2004
至尊木虫 (职业作家)
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2楼2008-11-29 15:13:04
3楼2008-11-29 15:17:02
xi2004
至尊木虫 (职业作家)
- CMEI: 10
- 应助: 125 (高中生)
- 金币: 16769.9
- 散金: 12393
- 红花: 221
- 帖子: 4161
- 在线: 436.9小时
- 虫号: 354550
- 注册: 2007-04-24
- 专业: 结构化学
4楼2008-11-29 15:41:17
