(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2007). E63, o3669 [ doi:10.1107/S1600536807037075 ]

[1-(4-Chloro-2-fluorophenylsulfonyl)piperidin-4-yl]diphenylmethanol

S. B. Benakaprasad, S. Naveen, M. A. Sridhar, J. Shashidhara Prasad and K. S. Rangappa

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.004 Å
R factor = 0.047
wR factor = 0.152
Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93

Author Response: ....We have collected data on kappa IP diffractometer and processed using Denzo; and it is known that the DENZO image processing package has problems with certain strong reflections. They are often excluded from the data set leading to a lower value for the above parameter.


Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.03
           From the CIF: _diffrn_reflns_theta_full          25.03
           From the CIF: _reflns_number_total               3597
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3889
           Completeness (_total/calc)             92.49%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93      

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check