(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, o980-o982 [ doi:10.1107/S1600536805007415 ]

21-Acetoxy-17-4-pregnene-3,20-dione

R. Dey, S. Chanda, A. Pal and S. Roychowdhury

Online 18 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.054
wR factor = 0.155
Data-to-parameter ratio = 7.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.83

Author Response: The data was collected more than 15 years before and we don't have either any crystal or the material to re-crystallize.

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.86

Author Response: The data was collected more than 15 years before and we don't have either any crystal or the material to re-crystallize.


Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.63       
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293       
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C6     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C11     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C15     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       

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           71.04
           From the CIF: _reflns_number_total               1885
           Count of symmetry unique reflns         2272
           Completeness (_total/calc)             82.97%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion