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请高手指点几个CIF的几个A级错误
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EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 1.515 Measured density = 0.000 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed -------------------------------------------------------------------------------- |
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EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 自己填写即可! DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 1.515 Measured density = 0.000 按照检查结果修改CIF文件中的density即可! PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed 您加氢的时候可能用的都是理论加氢，但是mixed表示多种加氢方式共用，所以应将mixed改为geom |
2楼2008-09-06 14:45:34
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EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 这个已经填写了不知为什么还会这样？ DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 1.515 Measured density = 0.000 按照检查结果修改CIF文件中的density即可! 我随便试了一个这个范围的数据但是不行！ PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed 您加氢的时候可能用的都是理论加氢，但是mixed表示多种加氢方式共用，所以应将mixed改为geom 这个解决了！ 万分感谢哈！ |
3楼2008-09-08 20:47:58
xi2004
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4楼2008-09-09 08:56:43
5楼2008-09-11 09:47:40
6楼2008-09-12 16:30:45
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
7楼2008-09-12 17:09:27
8楼2008-09-12 17:14:09
9楼2008-09-13 01:03:27