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刚试解了一个结构，checkcif 结果如下，请高手指点迷津，增加点信心！
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Alert level A ABSTM02_ALERT_3_A Test not performed as the _exptl_absorpt_correction_type has not been identified. See test ABSTY_01. SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 0.312 Additional refinement cycles may be required. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.92 PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ? PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.31 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C1 Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.55 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C5 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C6 |
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2楼2007-08-30 08:54:22
3楼2007-08-30 09:07:36
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seasedoctor(金币+4,VIP+0):解答很详细。谢谢了。欢迎经常光临晶体版
xiaobailing(金币+3,VIP+0):谢谢指点！
seasedoctor(金币+4,VIP+0):解答很详细。谢谢了。欢迎经常光临晶体版
xiaobailing(金币+3,VIP+0):谢谢指点！
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Alert level A ABSTM02_ALERT_3_A Test not performed as the _exptl_absorpt_correction_type (吸收校正的类型未填写) has not been identified. See test ABSTY_01. SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20(手性空间群的flack参数需要进一步修正，目前稍大) Absolute value of the parameter shift to su ratio given 0.312 Additional refinement cycles may be required. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.92 （完整度太低，您可以加入omit-3 52或者更低的角度如51，50.2等试一下）PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?吸收校正的方法未填写，请查找 PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.31 （原子精修没有完全收敛，一般在0.01以下可接受，可多修几轮试一下，如不起作用，可以加入阻尼精修指令如 damp 1500, 或更大的数值 damp 3000等）PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed （很明显，您的氢原子都是理论加上去的，本处在cif文件中应该填写 geom，mixed 是指由多种加氢方式加氢的情况，比如出理论加氢外，还有差值傅立叶加氢等） PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ?（这个很简单了，假如空间群名称就可以了） PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C1 （这种情况一般是原子定错了或者原子热振动过大可能需要无需处理的情况导致的） Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.55 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C5 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C6 [ Last edited by douvei on 2007-8-30 at 13:23 ] |
4楼2007-08-30 13:10:53