(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o2174-o2176 [ doi:10.1107/S1600536804026819 ]

Hyperolactone C

S. L. Crockett, W. Schühly, F. Belaj and I. A. Khan

Key indicators

Single-crystal X-ray study
T = 95 K
Mean (C-C) = 0.009 Å
R factor = 0.068
wR factor = 0.154
Data-to-parameter ratio = 7.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.26       
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          6       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          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           25.00
           From the CIF: _reflns_number_total               1270
           Count of symmetry unique reflns         1277
           Completeness (_total/calc)             99.45%
           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

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 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
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion