(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o5462-o5463 [ doi:10.1107/S1600536806046150 ]

(E)-2-[(1,2,3-Thiadiazol-5-yl)iminomethyl]phenol

J.-S. Gao, S. Zhang, G.-F. Hou, Y.-J. Hou and P.-F. Yan

Online 8 November 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.029
wR factor = 0.090
Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  N2      ..       2.67 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           27.48
           From the CIF: _reflns_number_total               2054
           Count of symmetry unique reflns         1246
           Completeness (_total/calc)            164.85%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       808
           Fraction of Friedel pairs measured     0.648
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   2 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
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check