(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o904 [ doi:10.1107/S160053681100969X ]

4-Chloro-N-(4-nitrobenzoyl)benzenesulfonamide

P. A. Suchetan, S. Foro and B. T. Gowda

Online 19 March 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.029
wR factor = 0.071
Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT915_ALERT_3_B Low Friedel Pair Coverage ......................      45.09 Perc.
PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          1      
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) .....          3      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1      

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.37
           From the CIF: _reflns_number_total               2221
           Count of symmetry unique reflns         1640
           Completeness (_total/calc)            135.43%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       581
           Fraction of Friedel pairs measured     0.354
           Are heavy atom types Z>Si present        yes
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   3 ALERT level B = A potentially serious problem, consider carefully
   2 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

   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
   6 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