(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o155 [ doi:10.1107/S160053681105358X ]

5-(3-Chlorophenylsulfanyl)-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carbaldehyde O-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime

H. Dai, S. Li, K.-P. Luo, J.-X. Fang and Y.-J. Shi

Online 17 December 2011

Key indicators

Single-crystal X-ray study
T = 113 K
Mean (C-C) = 0.006 Å
R factor = 0.088
wR factor = 0.273
Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found




Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.273
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.965      
PLAT084_ALERT_2_C High wR2 Value .................................       0.27      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0056 Ang  
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595        120      
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)          6      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.20      
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT153_ALERT_1_G The su's on the Cell Axes   are Equal ..........    0.00300 Ang. 
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          67 Perc.

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

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