(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o688 [ doi:10.1107/S1600536810006380 ]

3-Chlorocholest-5-en-7-one

M. S. Khan, O. Sulaiman, R. Hashim, M. Hemamalini and H.-K. Fun

Online 27 February 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.038
wR factor = 0.097
Data-to-parameter ratio = 24.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT919_ALERT_3_B Reflection(s) # Likely Affected by the Beamstop           1      

Alert level C
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          9      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................      82.86 Perc.
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          9      

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           30.10
           From the CIF: _reflns_number_total               6524
           Count of symmetry unique reflns         3794
           Completeness (_total/calc)            171.96%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2730
           Fraction of Friedel pairs measured     0.720
           Are heavy atom types Z>Si present        yes
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.77 mm   
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C4      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C9      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C12     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C13     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C16     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C17     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C18     (Verify) ....          R      
PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su ..       0.05      

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
  11 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
  12 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check