| 查看: 1574 | 回复: 3 | |||
[交流]
【求助】CIF文件中有A. B. C. G. 类错误，想请坛里的高手帮忙精修一下！
|
| 如题！ 谢谢了 |
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204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:
- 求教：博后申请中外国教授发来email要求发送些学位文件请大家帮忙确认一下
已经有16人回复
- 有木有人用getcif.pl这个脚本把POSCAR转换为cif文件的
已经有4人回复
- 晶体解析熟手非专家交流室
已经有39人回复
- 请帮我精修一下晶体数据
已经有9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
- 初学者请各位高手帮忙看一下GSAS精修的结果，请指点
已经有14人回复
- 【求助】100金币求高手帮忙修一下粉末数据
已经有4人回复
- 【求助】check CIF时遇到的一个错误 高手请进来指导一下
已经有14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
- 【求助】cif check A,B类错误
已经有5人回复
» 抢金币啦！回帖就可以得到:
-
华西生物制药研究院招聘科研助理
+2/418
-
五大联赛看好哪支球队
+5/250
-
散金求好运
+1/203
-
上海交通大学张航课题组招聘博士后（电化学储能）
+1/93
-
山东征女友，坐标济南
+1/91
-
面上基金祈福
+1/52
-
上海交通大学张航课题组招聘博士后（电化学能量存储与转换）
+1/47
-
2026年财务管理、经济与信息技术国际会议 (FMEIT 2026)
+1/35
-
祈祷老公中国基
+1/19
-
坐标北京诚征男友
+1/17
-
pcold 原核表达载体
+1/13
-
2027环境工程博士申请
+1/9
-
出全新蔡司 Plan?APOCHROMAT 20×/0.8 平场复消色差物镜
+1/3
-
骨组织空间组学样本前处理关键要点：脱钙工艺对空间多组学数据质量的影响
+1/2
-
河海大学海洋环境污染与生态毒理学研究组招收2027级硕士生 及博士研究生
+1/2
-
清华大学环境课题组招聘环境工作专业客座生研究生2-3名（应用导向）
+1/2
-
北理工集成电路杰青团队 | 诚招科助理
+1/2
-
北理工集成电路杰青团队 | 诚招科助理
+1/2
-
【产品测评分享】体外转录产量不理想、dsRNA 副产物高？T7 RNA 聚合酶实测体验
+1/1
-
清华大学环境课题组招聘环境工作专业客座生研究生2-3名（应用导向）
+1/1
2楼2010-11-21 16:51:23
|
审稿人意见： There are some issues with the cif files. Level A alerts have to be answered in the cif AND dealt with in the paper. There is one A level alert in both cif files. In this case it would be appropriate to delete the "_exptl_crystal_density_meas"-line in the cif file, since you didn't measure the density experimentally. There is an issue with absorption correction as can be seen from the C level alerts. Please give the appropriate absorption correction method. Please correct the moiety formula and Z according to the corresponding C level alerts and use either an author response form for the other C level alerts to explain the problems or solve the problems. G level alerts are usually not very important, but deleting torsion angles from the cif file should be performed according to what is proposed in the G level alert section. CIF文件1检查： Alert level A DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 1.620 Measured density = 0.000 Alert level C ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none. However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied. From the CIF: _exptl_absorpt_correction_T_min 0.832 From the CIF: _exptl_absorpt_correction_T_max 0.890 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.50 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C2 - C5 ... 1.53 Ang. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT731_ALERT_1_C Bond Calc 0.84(2), Rep 0.839(9) ...... 2.22 su-Ra O5 -H5B 1.555 1.555 # 39 PLAT731_ALERT_1_C Bond Calc 0.84(2), Rep 0.840(9) ...... 2.22 su-Ra O6 -H6A 1.555 1.555 # 41 Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 12 PLAT154_ALERT_1_G The su’s on the Cell Angles are Equal (x 10000) 400 Deg. PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 35 O1 -NI1 -N1 -C15 -143.60 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 40 O1 -NI1 -N1 -C11 33.20 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 55 O7 -NI1 -N2 -C6 -153.20 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 60 O7 -NI1 -N2 -C10 26.50 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 64 N1 -NI1 -O1 -C4 38.30 1.30 1.555 1.555 1.555 1.555 CIF文件2检查： Alert level A DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 1.692 Measured density = 0.000 Alert level B PLAT731_ALERT_1_B Bond Calc 0.85(5), Rep 0.853(10) ...... 5.00 su-Ra O6 -H6A 1.555 1.555 # 80 Alert level C ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none. However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied. From the CIF: _exptl_absorpt_correction_T_min 0.882 From the CIF: _exptl_absorpt_correction_T_max 0.896 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.01 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C30 - C34 ... 1.53 Ang. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ? PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.849(10) ...... 3.00 su-Ra O4 -H4A 1.555 1.555 # 77 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.847(10) ...... 3.00 su-Ra O5 -H5A 1.555 1.555 # 78 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.838(10) ...... 3.00 su-Ra O5 -H5B 1.555 1.555 # 79 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.839(10) ...... 3.00 su-Ra O10 -H10A 1.555 1.555 # 81 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.842(10) ...... 3.00 su-Ra O10 -H10B 1.555 1.555 # 82 Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 8 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cd1 ....... 2.04 |
3楼2010-11-22 16:07:32
4楼2010-11-22 19:13:21
