(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m419-m420 [ doi:10.1107/S1600536804005318 ]

Anhydrous sodium naproxen

Y.-s. Kim, D. VanDerveer, R. W. Rousseau and A. P. Wilkinson

Online 20 March 2004

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.049
wR factor = 0.131
Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.56 Ratio 

Alert level C
PLAT024_ALERT_4_C Merging of Friedel Data Preferred for Z<=Si ....          !
PLAT032_ALERT_4_C Std Uncertainty in Flack Parameter too High ....       0.40       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.71 mm    
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.69 Ratio 
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.28 Ratio 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      39.41 Deg.  
              O1B  -C12B -NA1     1.555   1.555   2.545                         

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           26.84
           From the CIF: _reflns_number_total               4036
           Count of symmetry unique reflns         2853
           Completeness (_total/calc)            141.47%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1183
           Fraction of Friedel pairs measured     0.415
           Are heavy atom types Z>Si present           no

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

   4 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
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion