(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o161 [ doi:10.1107/S1600536811053463 ]

(2-Anilino-4-methylthiazol-5-yl)(4-chlorophenyl)methanone

J.-J. Liu, R.-L. Zheng, S.-Y. Yang and Y.-M. Xie

Online 17 December 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.047
wR factor = 0.110
Data-to-parameter ratio = 13.8

checkCIF/PLATON results

No syntax errors found




Alert level B
            Crystal system given = monoclinic
PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) .....         14      

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C14C   --  C15C    ..        6.0 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C1A     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0041 Ang  

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
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    
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          3      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          46 Perc.

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

   2 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
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check