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我有个晶体，结构都完全吻合，但在同向精细时数值怎么也下不来，到底是什么回事，数据如下 Read instructions and data Data: 36440 unique, 0 suppressed R(int) = 0.0323 R(sigma) = 0.0350 Systematic absence violations: 0 Bad equivalents: 131 wR2 = 0.6749 before cycle 1 for 36440 data and 1101 / 1101 parameters GooF = S = 3.161; Restrained GooF = 3.161 for 0 restraints Mean shift/esd = 0.030 Maximum = 0.557 for y Br4 at 15:09:20 Max. shift = 0.012 A for Br2 Max. dU = 0.002 for Br4 wR2 = 0.6748 before cycle 2 for 36440 data and 1101 / 1101 parameters GooF = S = 3.160; Restrained GooF = 3.160 for 0 restraints Mean shift/esd = 0.033 Maximum = 0.658 for y Br4 at 15:11:09 Max. shift = 0.015 A for Br2 Max. dU = 0.002 for Br4 wR2 = 0.6747 before cycle 3 for 36440 data and 1101 / 1101 parameters GooF = S = 3.160; Restrained GooF = 3.160 for 0 restraints Mean shift/esd = 0.025 Maximum = 0.633 for x Br2 at 15:12:59 Max. shift = 0.014 A for Br2 Max. dU = 0.002 for Br4 wR2 = 0.6747 before cycle 4 for 36440 data and 1101 / 1101 parameters GooF = S = 3.160; Restrained GooF = 3.160 for 0 restraints Mean shift/esd = 0.021 Maximum = 0.607 for x Br2 at 15:14:43 Max. shift = 0.012 A for Br2 Max. dU = 0.002 for Br4 wR2 = 0.6747 before cycle 5 for 36440 data and 0 / 1101 parameters GooF = S = 3.160; Restrained GooF = 3.160 for 0 restraints R1 = 0.2844 for 27834 Fo > 4sig(Fo) and 0.3078 for all 36440 data wR2 = 0.6747, GooF = S = 3.160, Restrained GooF = 3.160 for all data R1 = 0.3050 for 36440 unique reflections after merging for Fourier Highest peak 7.31 at -0.0008 0.3889 0.3005 [ 3.36 A from O14 ] Deepest hole -2.13 at 0.8252 0.0553 0.4322 [ 0.66 A from BR1 ] +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 07202 finished at 15:14:46 Total elapsed time: 429.5 secs + |
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