(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o655 [ doi:10.1107/S1600536809006138 ]

5-(2,6-Dimethoxyphenoxy)-2-methylsulfanylmethyl-2H-tetrazole

N. Noroozi Pesyan, N. Omidkhah, M. Maghsoodi and B. O. Patrick

Online 28 February 2009

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.002 Å
R factor = 0.026
wR factor = 0.067
Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   173.000
            Value of melting point given =     0.000
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      

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           28.01
           From the CIF: _reflns_number_total               2873
           Count of symmetry unique reflns         1711
           Completeness (_total/calc)            167.91%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1162
           Fraction of Friedel pairs measured     0.679
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check