(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o792-o793 [ doi:10.1107/S1600536812005806 ]

4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid dimethylformamide monosolvate

H.-K. Fun, S. Chantrapromma, A. S. Dayananda, H. S. Yathirajan and S. Thomas

Online 24 February 2012

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.058
wR factor = 0.144
Data-to-parameter ratio = 21.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT213_ALERT_2_C Atom O2              has ADP max/min Ratio .....        3.8 prola
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...        3.1 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        5.3 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          N4     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C22     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2      
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          5      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         52      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          2      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          3      
PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ...          1      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 ALERT level G = General information/check it is not something unexpected

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