(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o121 [ doi:10.1107/S1600536809051873 ]

N-{4-[4-(4-Fluorophenyl)-1-methyl-2-[(R)-methylsulfinyl]-1H-imidazol-5-yl]-2-pyridyl}acetamide dihydrate

S. Bühler, D. Schollmeyer, D. Hauser, W. Albrecht and S. Laufer

Online 12 December 2009

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.004 Å
R factor = 0.046
wR factor = 0.099
Data-to-parameter ratio = 18.1

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTY03_ALERT_1_C  The _exptl_absorpt_correction_type has been given as none.
            However values have been given for Tmin and Tmax. Remove
            these if an absorption correction has not been applied.
  From the CIF: _exptl_absorpt_correction_T_min   0.903
  From the CIF: _exptl_absorpt_correction_T_max   0.979
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          5      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          7      

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.87
           From the CIF: _reflns_number_total               4628
           Count of symmetry unique reflns         2691
           Completeness (_total/calc)            171.98%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1937
           Fraction of Friedel pairs measured     0.720
           Are heavy atom types Z>Si present        yes

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

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