(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o315 [ doi:10.1107/S1600536810054449 ]

1-(4-Chlorophenyl)-3-(2-methoxyanilino)propan-1-one

L. Llovera, P. Anzenbacher, S. E. López and T. González

Online 12 January 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.077
wR factor = 0.198
Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1     ...          ?      
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         43      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        391      
PLAT951_ALERT_1_C Reported and Calculated Kmax Values Differ by ..          2      
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by ..          3      

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           28.04
           From the CIF: _reflns_number_total               3035
           From the CIF: _diffrn_reflns_limit_ max hkl    8.   13.   34.
           From the CIF: _diffrn_reflns_limit_ min hkl   -8.  -17.  -34.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl    9.   19.   37.
           Calculated minimum hkl   -9.  -19.  -37.
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
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

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