(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4983-o4985 [ doi:10.1107/S160053680604150X ]

Cholesteryl phenylacetate

Y. J. Park

Online 13 October 2006

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (Wave) = 0.000 Å
R factor = 0.056
wR factor = 0.127
Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found




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           25.01
           From the CIF: _reflns_number_total               5117
           Count of symmetry unique reflns         3106
           Completeness (_total/calc)            164.75%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2011
           Fraction of Friedel pairs measured     0.647
           Are heavy atom types Z>Si present         no

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   0 ALERT level C = Check and explain
   1 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
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check