| 查看: 1950 | 回复: 5 | |||
[求助]
A类B类问题，求指导 已有2人参与
|
|
Alert level A SYMM001_ALERT_1_A _symmetry_cell_setting is missing The cell setting should be one of the following * triclinic * monoclinic * orthorhombic * tetragonal * rhombohedral * trigonal * hexagonal * cubic The following tests will not be performed. SYMMS_01,SYMMS_02 EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. 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 0.290 Additional refinement cycles may be required. PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as geom Check PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as mixed Check PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.29 Why ? PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do ! PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used value .... Please Do ! PLAT184_ALERT_1_A Missing _cell_measurement_theta_min value ...... Please Do ! PLAT185_ALERT_1_A Missing _cell_measurement_theta_max value ...... Please Do ! PLAT211_ALERT_2_A ADP of Atom O30 is N.P.D. or (nearly) 2D ... Please Check And 3 other PLAT211 Alerts PLAT211_ALERT_2_A ADP of Atom C51 is N.P.D. or (nearly) 2D ... Please Check PLAT211_ALERT_2_A ADP of Atom C70 is N.P.D. or (nearly) 2D ... Please Check PLAT211_ALERT_2_A ADP of Atom C27 is N.P.D. or (nearly) 2D ... Please Check PLAT213_ALERT_2_A Atom O69 has ADP max/min Ratio ..... 5.3 oblate And 2 other PLAT213 Alerts PLAT213_ALERT_2_A Atom C21 has ADP max/min Ratio ..... 5.1 oblate PLAT213_ALERT_2_A Atom C80 has ADP max/min Ratio ..... 5.1 oblate PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 381 Ang3 Alert level B PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by .. 107.13 Check PLAT051_ALERT_1_B Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 8.93 % PLAT213_ALERT_2_B Atom O14 has ADP max/min Ratio ..... 4.8 oblate And 3 other PLAT213 Alerts PLAT213_ALERT_2_B Atom O49 has ADP max/min Ratio ..... 4.2 oblate PLAT213_ALERT_2_B Atom O71 has ADP max/min Ratio ..... 5.0 prolat PLAT213_ALERT_2_B Atom C11 has ADP max/min Ratio ..... 4.9 prolat PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.03588 Ang. 自己只能解决前面填cif即可去掉的问题，已检查空间群没有问题，为什么还要这么多非正定，还要结构里有很多Q峰值大于3，如题求指导  BP~707~D1`97QSH($[]STAF.png [ Last edited by linhua0402313 on 2016-1-15 at 16:52 ] |
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109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
» 本主题相关价值贴推荐，对您同样有帮助:
- 消除催化零回复，感谢虫友来交流(七）
已经有16人回复
- 安捷伦XDB-C18柱似乎堵了，诚心求助HPLC高手，急！
已经有19人回复
- 名校硕士生谈考研捷径【转】
已经有3人回复
- 博士方向问题求助--机器人方向
已经有10人回复
- 博士毕业签工作这种算是调动吗？
已经有4人回复
- 青基，三个建议资助，为什么挂了？求各位给点意见！
已经有13人回复
xwnail2003
禁虫 (著名写手)
★ ★
感谢参与，应助指数 +1
liudanna: 金币+2, ★有帮助 2016-01-15 21:02:06
感谢参与，应助指数 +1
liudanna: 金币+2, ★有帮助 2016-01-15 21:02:06
|
本帖内容被屏蔽 |
2楼2016-01-15 20:48:24
|
嗯  |
3楼2016-01-15 21:01:57
|
本帖内容被屏蔽 |
4楼2016-01-15 23:49:02
forever1706
禁虫 (知名作家)
- 应助: 153 (高中生)
- 贵宾: 0.17
- 金币: 12411
- 散金: 2934
- 红花: 49
- 帖子: 7486
- 在线: 1066.6小时
- 虫号: 593939
- 注册: 2008-09-06
- 性别: GG
- 专业: 物理化学
5楼2016-01-26 13:04:43
forever1706
禁虫 (知名作家)
- 应助: 153 (高中生)
- 贵宾: 0.17
- 金币: 12411
- 散金: 2934
- 红花: 49
- 帖子: 7486
- 在线: 1066.6小时
- 虫号: 593939
- 注册: 2008-09-06
- 性别: GG
- 专业: 物理化学
6楼2016-01-26 13:05:41
