(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o944-o946 [ doi:10.1107/S1600536805006823 ]

1,3-Diiodoazulene

X.-Y. Chen, J. R. Dias, D. R. Powell, J. D. Van Horn and T. C. Sandreczki

Online 18 March 2005

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.007 Å
R factor = 0.021
wR factor = 0.055
Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found



Alert level A
DIFF020_ALERT_1_A  _diffrn_standards_interval_count and
            _diffrn_standards_interval_time are missing. Number of measurements
            between standards or time (min) between standards.
DIFF022_ALERT_1_A  _diffrn_standards_decay_% is missing
            Percentage decrease in standards intensity.

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97       
PLAT432_ALERT_2_C Short Inter X...Y Contact  I2     ..  C10     ..       3.43 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  I2     ..  C4      ..       3.45 Ang.  
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.04       

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           26.00
           From the CIF: _reflns_number_total               1903
           Count of symmetry unique reflns          969
           Completeness (_total/calc)            196.39%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       934
           Fraction of Friedel pairs measured     0.964
           Are heavy atom types Z>Si present        yes

   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 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
   3 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