24小时热门版块排行榜

返回列表

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

多多lxlgl

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 801.2
帖子: 272
在线: 105.9小时
虫号: 3400263
注册: 2014-09-05
性别: MM
专业: 绿色有机化学

[求助] cif出现错误怎么办，就差这个晶体的数据了已有1人参与

cif提示出现了下面这些错误，是什么意思？我也不懂怎么修正，应该怎么办呢？有没有大神能够帮忙一下，这个晶体很难才培养出来，不想放弃好不容易得到的数据，谢谢大家了

Alert level B
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ......    2.000 Sigma
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds ............... 0.01125 Ang.
Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
         Weighted R factor given 0.262
PLAT018_ALERT_1_C _diffrn_measured_fraction_theta_max .NE. *_full          ! Check
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................    0.26 Report
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax < 18) ........    6.36 Note
PLAT234_ALERT_4_C Large Hirshfeld Difference S1    --  O3    ..    0.19 Ang.
And 3 other PLAT234 Alerts
More ...PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of       S1 Check
And 3 other PLAT242 Alerts
More ...PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.594       5 Report
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite       2 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...       12 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............       2 Report
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT  Unusually Large    0.20 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records       1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records       2 Report
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)       293 Check
PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K)       293 Check
PLAT230_ALERT_2_G Hirshfeld Test Diff for S1    --  O4'    ..       7.7 s.u.
PLAT230_ALERT_2_G Hirshfeld Test Diff for F2    --  C10    ..       6.0 s.u.
PLAT242_ALERT_2_G Low 'MainMol' Ueq as Compared to Neighbors of       C10 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >F1    is Constrained at       0.6 Check
And 11 other PLAT300 Alerts
More ...PLAT301_ALERT_3_G Main Residue  Disorder ............ Percentage =       32 Note
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....       ! Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       91 Note
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) Still       55 %
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density          2 Note
0 ALERT level A = Most likely a serious problem - resolve or explain
2 ALERT level B = A potentially serious problem, consider carefully
  13 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  28 ALERT level G = General information/check it is not something unexpected

3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
8 ALERT type 3 Indicator that the structure quality may be low
  19 ALERT type 4 Improvement, methodology, query or suggestion
2 ALERT type 5 Informative message, check

回复此楼