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cifÌáʾ³öÏÖÁËÏÂÃæÕâЩ´íÎó£¬ÊÇʲôÒâ˼£¿ÎÒÒ²²»¶®ÔõôÐÞÕý£¬Ó¦¸ÃÔõô°ìÄØ£¿ÓÐûÓдóÉñÄܹ»°ïæһÏ£¬Õâ¸ö¾§ÌåºÜÄѲÅÅàÑø³öÀ´£¬²»Ïë·ÅÆúºÃ²»ÈÝÒ׵õ½µÄÊý¾Ý£¬Ð»Ð»´ó¼ÒÁË 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 |
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