(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o521 [ doi:10.1107/S1600536811002777 ]

2-(Biphenyl-4-yloxy)acetic acid

E.-J. Wang and G.-Y. Chen

Online 29 January 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.047
wR factor = 0.139
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          2      

Alert level C
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          6      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          2      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          2      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         17      

Alert level G
PLAT432_ALERT_2_G Short Inter X...Y Contact  O3     ..  C1      ..       2.99 Ang. 
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

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