(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o664-o666 [ doi:10.1107/S1600536805004526 ]

1,6-Anhydro-2-iodo-2-deoxy--D-glucopyranose (Iodolevoglucosan)

D. Gehle, U. Flörke and K. Krohn

Online 12 February 2005

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.004 Å
R factor = 0.020
wR factor = 0.049
Data-to-parameter ratio = 18.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.27       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3A    ..  I1      ..       3.26 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4A    ..  I1      ..       3.28 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5A    ..  I1      ..       3.17 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6A    ..  I1      ..       3.21 Ang.  

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           28.08
           From the CIF: _reflns_number_total               1852
           Count of symmetry unique reflns         1098
           Completeness (_total/calc)            168.67%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       754
           Fraction of Friedel pairs measured     0.687
           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

   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
   5 ALERT type 4 Improvement, methodology, query or suggestion