| 查看: 1008 | 回复: 8 | |||
| 当前主题已经存档。 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
请高手指点几个CIF的几个A级错误
|
|||
|
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 -------------------------------------------------------------------------------- |
回复此楼» 猜你喜欢
在MOF中，有没有羧基参加配位的情况
已经有2人回复
-
招2026年入学上海交通大学博士生，急！！！
已经有1人回复
-
无机化学论文润色/翻译怎么收费?
已经有265人回复
-
理论计算合作
已经有0人回复
-
求高校合作
已经有1人回复
-
27级无机化学申博自荐
已经有2人回复
-
Chemdraw免费软件
已经有0人回复
-
单晶结构解析，各类疑难晶体数据处理和答疑
已经有38人回复
-
这个水相反应有没有催化剂促进发生
已经有4人回复
-
Mn Me3TACN
已经有5人回复
6楼2008-09-12 16:30:45
★ ★
lingzi326(金币+2,VIP+0):感谢热心回复~~~
lingzi326(金币+2,VIP+0):感谢热心回复~~~
|
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
|
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
至尊木虫 (职业作家)
- CMEI: 10
- 应助: 125 (高中生)
- 金币: 16770.9
- 散金: 12393
- 红花: 222
- 帖子: 4161
- 在线: 436.9小时
- 虫号: 354550
- 注册: 2007-04-24
- 专业: 结构化学
4楼2008-09-09 08:56:43
20