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一个低级问题，大家别笑啊
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我得到CIF后去验证，说有A类错误。那请问，A类错误是晶体本身的原因，还是解析的原因，对解单晶我是一窍不通啊。除了重新养单晶外，是不是可以再解析上面做文章呢？ Alert level A SYMMG02_ALERT_1_A The _symmetry_equiv_pos_as_xyz values are inconsistent with the H-M symbol given From the CIF: _symmetry_equiv_pos_as_xyz x, y, z -x, y, -z x+1/2, y+1/2, z -x+1/2, y+1/2, -z These symops generate the Hall space group symbol c_2y From the CIF: _symmetry_space_group_name_H-M p1 From the xyz: _symmetry_space_group_name_H-M c_1_2_1 ALERT 4 symops in cif, 1 symops generated PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.18 Rati PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.53 Rati PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for O2 PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ? [ Last edited by beyondjun on 2009-8-3 at 11:26 ] |
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2楼2009-08-03 11:23:19
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小木虫(金币+0.5):给个红包，谢谢回帖交流
paopaomeng(金币+1,VIP+0):谢谢交流 8-10 20:50
小木虫(金币+0.5):给个红包，谢谢回帖交流
paopaomeng(金币+1,VIP+0):谢谢交流 8-10 20:50
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Alert level A SYMMG02_ALERT_1_A The _symmetry_equiv_pos_as_xyz values are inconsistent with the H-M symbol given From the CIF: _symmetry_equiv_pos_as_xyz x, y, z -x, y, -z x+1/2, y+1/2, z -x+1/2, y+1/2, -z These symops generate the Hall space group symbol c_2y From the CIF: _symmetry_space_group_name_H-M p1 From the xyz: _symmetry_space_group_name_H-M c_1_2_1 ALERT 4 symops in cif, 1 symops generated cif 中这行不对_symmetry_space_group_name_H-M 可能是空间群选的不对 PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.18 Rati simu 0.01 0.02 3.8 $c 试试 H重新加试试吧 No _chemical_absolute_configuration info given ins中加上merg 4精修试试 |
3楼2009-08-03 11:41:44
4楼2009-08-03 11:47:32