(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o813-o814 [ doi:10.1107/S1600536804008785 ]

3-(1H-1,2,4-Triazol-3-ylsulfanylmethyl)benzoic acid

L. Han, Y.-F. Zhou, R.-H. Wang and M.-C. Hong

Online 24 April 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.058
wR factor = 0.133
Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.12 Ratio 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      12.00 Deg.  
              N1   -O2   -H2B     4.646   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       6.70 Deg.  
              O1   -N2   -H2A     3.456   1.555   1.555                         
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.20       

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           25.08
           From the CIF: _reflns_number_total               1827
           Count of symmetry unique reflns         1101
           Completeness (_total/calc)            165.94%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       726
           Fraction of Friedel pairs measured     0.659
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   3 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
   3 ALERT type 4 Improvement, methodology, query or suggestion