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[求助]
本人的CIF check出来很多问题，求大神庇佑已有1人参与
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小弟最近在投一篇文章，编辑要求看晶体的checkcif文件，小弟在checkcif网站上检查了一下发现以下错误 Alert level A PLAT417_ALERT_2_A Short Inter D-H..H-D H1B .. H2A .. 1.48 Ang. And 2 other PLAT417 Alerts Less ... PLAT417_ALERT_2_A Short Inter D-H..H-D H2B .. H5A .. 1.38 Ang. PLAT417_ALERT_2_A Short Inter D-H..H-D H3C .. H4B .. 1.09 Ang. PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 350 Ang3 Alert level B CHEMW01_ALERT_1_B The ratio of given/expected molecular weight as calculated from the _chemical_formula_sum lies outside the range 0.95 <> 1.05 Calculated formula weight = 527.4510 Formula weight given = 498.4100 PLAT417_ALERT_2_B Short Inter D-H..H-D H2B .. H5C .. 2.04 Ang. 小弟晶体精修只是几乎为零，不知类似错误该如何解决，求大神们不吝赐教 |
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546672286
金虫 (著名写手)
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【答案】应助回帖
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漠梓(lijunjie84代发): 金币+2, 感谢参与！ 2014-01-12 15:29:21
lijunjie84: 回帖置顶 2014-01-12 15:29:23
漠梓(lijunjie84代发): 金币+2, 感谢参与！ 2014-01-12 15:29:21
lijunjie84: 回帖置顶 2014-01-12 15:29:23
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platon 做squeeze后，要把 sqz文件的loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.107 0.500 0.569 1136 334 ' ' _platon_squeeze_details 贴到这段下面即可 不要空行，不要留空格，以“；”标号结尾 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
6楼2013-12-26 19:43:41
546672286
金虫 (著名写手)
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2楼2013-12-25 16:44:36
546672286
金虫 (著名写手)
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4楼2013-12-25 19:39:54
3楼2013-12-25 16:57:22
5楼2013-12-25 19:52:33
546672286
金虫 (著名写手)
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7楼2013-12-26 19:44:02
8楼2013-12-30 09:29:59
546672286
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9楼2013-12-30 11:34:49
10楼2013-12-30 14:21:49