(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, o1163-o1164 [ doi:10.1107/S1600536805009001 ]

5,5'-[(p-Phenylenedimethylene)dithio]bis(1-phenyl-1H-1,2,3,4-tetrazole)

W. Wang, B. Zhao, P.-W. Zheng and X.-M. Duan

Online 31 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.040
wR factor = 0.129
Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293       
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.55 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C21     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C1     -C6            1.37 Ang.  
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C17    -C22           1.36 Ang.  
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   0 ALERT type 4 Improvement, methodology, query or suggestion