(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1044-o1045 [ doi:10.1107/S1600536806004910 ]

6,6-Dithiobis(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazolium) dichloride methanol solvate dihydrate

B.-Z. Song, J. Song, G.-C. Wang and W.-D. Wang

Online 15 February 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.035
wR factor = 0.091
Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT726_ALERT_1_A H...A   Calc     6.02000, Rep     2.32000 Dev...       3.70 Ang.  
              H1A  -CL2     1.555   1.555                                       
PLAT726_ALERT_1_A H...A   Calc    10.31000, Rep     1.90000 Dev...       8.41 Ang.  
              H2A  -O3      1.555   1.555                                       
PLAT726_ALERT_1_A H...A   Calc    16.41000, Rep     2.29000 Dev...      14.12 Ang.  
              H2B  -CL1     1.555   3.656                                       
PLAT727_ALERT_1_A D...A   Calc    5.714(2), Rep     3.13000 Dev...       2.58 Ang.  
              O1   -CL2     1.555   1.555                                       
PLAT727_ALERT_1_A D...A   Calc   10.647(4), Rep     2.84000 Dev...       7.81 Ang.  
              O2   -O3      1.555   1.555                                       
PLAT727_ALERT_1_A D...A   Calc   15.851(5), Rep     3.17000 Dev...      12.68 Ang.  
              O2   -CL1     1.555   3.656                                       
PLAT728_ALERT_1_A D-H..A  Calc       64.00, Rep      166.00 Dev...     102.00 Deg.  
              O1   -H1A  -CL2     1.555   1.555   1.555                         
PLAT728_ALERT_1_A D-H..A  Calc      108.00, Rep      163.00 Dev...      55.00 Deg.  
              O2   -H2A  -O3      1.555   1.555   1.555                         
PLAT728_ALERT_1_A D-H..A  Calc       50.00, Rep      165.00 Dev...     115.00 Deg.  
              O2   -H2B  -CL1     1.555   1.555   3.656                         

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT747_ALERT_1_C D...A   Calc    5.714(2), Rep     3.13000 ......    Missing su    
              O1   -CL2     1.555   1.555                                       
PLAT747_ALERT_1_C D...A   Calc   10.647(4), Rep     2.84000 ......    Missing su    
              O2   -O3      1.555   1.555                                       
PLAT747_ALERT_1_C D...A   Calc   15.851(5), Rep     3.17000 ......    Missing su    
              O2   -CL1     1.555   3.656                                       
PLAT747_ALERT_1_C D...A   Calc    3.079(2), Rep     3.08000 ......    Missing su    
              O3   -CL2     1.555   1.555                                       
PLAT747_ALERT_1_C D...A   Calc    3.308(2), Rep     3.31000 ......    Missing su    
              O3   -CL1     1.555   1.555                                       

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

  17 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
   1 ALERT type 4 Improvement, methodology, query or suggestion