| 查看: 3561 | 回复: 4 | ||
冰糖雪李金虫 (小有名气)
|
[求助]
checkcif检查出来有A,B,C,G类错误 已有3人参与
|
|
本人初做晶体，最近做出来一个晶体拿去检查cif文件时，出现A,B,C和G类错误，请高手指点！ Alert level A 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 2.749 Additional refinement cycles may be required. PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 2983.72 Check PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 87.20 % PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do ! PLAT213_ALERT_2_A Atom C17 has ADP max/min Ratio ..... 8.0 oblate PLAT234_ALERT_4_A Large Hirshfeld Difference C22 -- C23 .. 0.36 Ang. PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??) H36B Check PLAT355_ALERT_3_A Long O-H (X0.82,N0.98A) O36 - H36A ... 1.16 Ang. PLAT415_ALERT_2_A Short Inter D-H..H-X H36A .. H36B .. 1.40 Ang. PLAT417_ALERT_2_A Short Inter D-H..H-D H23A .. H24A .. 1.33 Ang. Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.8 Ratio PLAT234_ALERT_4_B Large Hirshfeld Difference C6 -- C7 .. 0.28 Ang. PLAT241_ALERT_2_B High Ueq as Compared to Neighbors for ..... C22 Check PLAT242_ALERT_2_B Low Ueq as Compared to Neighbors for ..... C21 Check PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0325 Ang. PLAT415_ALERT_2_B Short Inter D-H..H-X H12A .. H19B .. 1.98 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O19 - H19B ... Please Check PLAT915_ALERT_3_B Low Friedel Pair Coverage ...................... 46 % PLAT926_ALERT_1_B Reported and Calculated R1 Differ by ......... 0.0053 Check PLAT927_ALERT_1_B Reported and Calculated wR2 Differ by ......... 0.0167 Check Alert level C STRVA01_ALERT_2_C Chirality of atom sites is inverted? From the CIF: _refine_ls_abs_structure_Flack 0.860 From the CIF: _refine_ls_abs_structure_Flack_su 0.030 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT052_ALERT_1_C Info on Absorption Correction Method Not Given . Please Do ! PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ... Please Check PLAT054_ALERT_1_C Medium Crystal Dimension Missing (or Error) ... Please Check PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ... Please Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check PLAT213_ALERT_2_C Atom O20 has ADP max/min Ratio ..... 3.1 prolat PLAT213_ALERT_2_C Atom C4 has ADP max/min Ratio ..... 3.3 prolat PLAT213_ALERT_2_C Atom C22 has ADP max/min Ratio ..... 3.4 prolat PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.8 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.5 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference Eu2 -- O10 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O16 -- C29 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C10 -- C11 .. 0.20 Ang. PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O1 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O7 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O11 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... O17 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C7 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... Eu1 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... Eu2 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C1 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C3 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C6 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C11 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C23 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C27 Check PLAT243_ALERT_4_C High ’Solvent’ Ueq as Compared to Neighbors of C38 Check PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C10 - C11 ... 1.40 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C37 - C38 ... 1.36 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C22 - C23 ... 1.18 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.53 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C36 H54 Eu3 O22 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 9 Why ? PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 PLAT928_ALERT_1_C Reported and Calculated S value Differ by . 0.120 PLAT975_ALERT_2_C Positive Residual Density at 0.65A from O24 . 0.65 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.93A from O16 . 0.52 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 1.08A from O21 . 0.51 eA-3 Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C1 H1 Eu1 O1 Atom count from the _atom_site data: C1.583333 H2.625 Eu0.125 O1 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 21 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 9 PLAT004_ALERT_5_G Polymeric Structure Found with Dimension ....... 1 Info PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.04 Ratio PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.12 Ratio PLAT774_ALERT_1_G Suspect X-Y Bond in CIF: EU2 -- EU1 .. 4.14 Ang. PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 98 Note |
回复此楼» 猜你喜欢
中南大学化学化工学院易小艺教授课题组招收2026级博士研究生（第二轮）
已经有0人回复
-
求助
已经有1人回复
-
无机化学论文润色/翻译怎么收费?
已经有144人回复
-
0703化学26考研调剂，一志愿南昌大学
已经有2人回复
-
有没有化学、材料专业的同学需要调剂 考虑天津高效的可以邮件或者私信
已经有1人回复
-
26年博士招生
已经有16人回复
-
江西理工大学功能晶态材料方向刘遂军课题组招收2026年秋季入学博士研究生
已经有11人回复
-
宁夏大学团簇新材料团队招收材料/化学/化工专业博士生
已经有0人回复
-
MIL-101有单晶样品吗
已经有1人回复
-
已删除
已经有3人回复
-
收调剂研究生
已经有2人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 我的CIF好多A.B类错误 求高手帮忙看下是哪些原因
已经有5人回复
- checkcif后，有两个C类错误，请问怎么处理
已经有5人回复
- 求助啊，懂的帮我看一下有错误没有，check cif
已经有4人回复
- 【求助】一些A、B类错误求解
已经有15人回复
- checkcif中出现的A类、B类问题怎么解
已经有4人回复
- checkcif 时出现错误，怎么回事呀？？？
已经有6人回复
- 请问C类错误如何解决？有这样的C类错误可以发Acta C吗？谢谢
已经有7人回复
- checkcif后，B、C类错误如何解决？
已经有4人回复
- help A 类错误
已经有4人回复
- check cif 出现的问题
已经有3人回复
- 新手求助pubcif添加图片问题以及checkcif时的C类和G类问题
已经有8人回复
- checkcif后出现如下提示，请问这样的数据可以发acta c吗？R1=0.02
已经有7人回复
- 急求解决一晶体cif文件A类和B类错误，200金币感谢！
已经有3人回复
- checkcif A类与B类问题求答案
已经有3人回复
- Checkcif有A类和B类错误，是不是要修正啊，要不然就发不了文章？
已经有3人回复
- 【求助】C 类和G类错误求助[100金币]
已经有3人回复
- 【交流】常见A、B类错误及解决办法大收集
已经有61人回复
- 【交流】check cif网站有问题了？
已经有11人回复
- 【请教】请教各位关于C，G类错误要不要修改
已经有6人回复
- 【求助】怎样修改五个B类错误
已经有3人回复
- 【请教】在checkcif中出现a和b错误，应该如何修改？
已经有5人回复
- 【请教】请教3个B错误，谢谢
已经有3人回复
- 【求助】cif check A,B类错误
已经有5人回复
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
2楼2013-12-19 17:46:39
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
3楼2013-12-20 05:09:23
sunzan
至尊木虫 (知名作家)
- 应助: 210 (大学生)
- 金币: 41116.5
- 散金: 252
- 红花: 69
- 帖子: 5718
- 在线: 930.5小时
- 虫号: 1125699
- 注册: 2010-10-18
- 性别: GG
- 专业: 配位化学
4楼2014-03-08 18:22:02
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2014-03-09 02:12:09
