(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1540-o1541 [ doi:10.1107/S1600536808021776 ]

1-(4-Bromophenyl)-3-(4-ethoxyphenyl)prop-2-en-1-one

H.-K. Fun, P. S. Patil, S. M. Dharmaprakash and S. Chantrapromma

Online 19 July 2008

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.005 Å
R factor = 0.033
wR factor = 0.095
Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found




Alert level C
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98      

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           29.00
           From the CIF: _reflns_number_total               2620
           Count of symmetry unique reflns         1980
           Completeness (_total/calc)            132.32%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       640
           Fraction of Friedel pairs measured     0.323
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 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
   1 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check