(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o557-o558 [ doi:10.1107/S1600536805003223 ]

3-Benzyl-4-phenyl-1H-1,2,4-triazole-5(4H)-thione

F. Jian, Z. Bai, H. Xiao and K. Li

Online 5 February 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.005 Å
R factor = 0.039
wR factor = 0.109
Data-to-parameter ratio = 9.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT320_ALERT_2_C Check Hybridisation of  C7     in Main Residue .          ?     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C7     -   C8     ...       1.36 Ang.  

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.95
           From the CIF: _reflns_number_total               1605
           Count of symmetry unique reflns         1450
           Completeness (_total/calc)            110.69%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       155
           Fraction of Friedel pairs measured     0.107
           Are heavy atom types Z>Si present        yes

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