(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3297
[ doi:10.1107/S1600536812044868 ]

1-Benzyl-1H-benzotriazole 3-oxide monohydrate

P. Selvarathy Grace, S. R. Jebas, B. Ravindran Durai Nayagam and D. Schollmeyer

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.005 Å
R factor = 0.052
wR factor = 0.140
Data-to-parameter ratio = 10.2

checkCIF/PLATON results

No syntax errors found




Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.132
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0051 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           28.24
           From the CIF: _reflns_number_total               1677
           Count of symmetry unique reflns         1692
           Completeness (_total/calc)             99.11%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in CIF ...          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          2      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         18      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 ALERT level G = General information/check it is not something unexpected

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