(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o974-o976 [ doi:10.1107/S160053680500704X ]

17-Bromo-16-formyl-3-methoxyestra-1,3,5(10),16-tetraene

M. Watanabe, T. Matsumoto, S. Mataka and T. Thiemann

Online 18 March 2005

Key indicators

Single-crystal X-ray study
T = 123 K
Mean (C-C) = 0.003 Å
R factor = 0.023
wR factor = 0.061
Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.711     0.864
            Tmin and Tmax expected:      0.623     0.864
            RR =      1.141
            Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.14       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT734_ALERT_1_C Contact Calc  3.6165(14), Rep   3.6165(6) ......       2.33 su-Rat
              BR1  -BR1     1.555   2.546                                       
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.01       

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           27.50
           From the CIF: _reflns_number_total               3534
           Count of symmetry unique reflns         2132
           Completeness (_total/calc)            165.76%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1402
           Fraction of Friedel pairs measured     0.658
           Are heavy atom types Z>Si present        yes

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