(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o10-o11 [ doi:10.1107/S1600536809051149 ]

Diethyl 5-amino-2,4,6-triiodoisophthalate

J. Wu, M.-H. Xie, P. Zou, Y.-L. Liu and Y.-J. He

Online 4 December 2009

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.011 Å
R factor = 0.060
wR factor = 0.162
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT431_ALERT_2_B Short Inter HL..A Contact  I1A    ..  O4B     ..       3.14 Ang. 
PLAT431_ALERT_2_B Short Inter HL..A Contact  I1B    ..  O2A     ..       3.14 Ang. 

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.50 Ratio
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         11      
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C8B    -   C10B   ...       1.55 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  I2B    ..  O4A     ..       3.35 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  I3A    ..  O2B     ..       3.31 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  I3B    ..  O1A     ..       3.37 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         52      
PLAT234_ALERT_4_C Large Hirshfeld Difference C1A    --  C2A     ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O3B    --  C11B    ..       0.16 Ang. 
PLAT927_ALERT_1_C Reported and Calculated  wR2 * 100.0 Differ by .      -0.19      

Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      12.00      
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C4A    -C9A           1.42 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         84      
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          4      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         14      

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

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