(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2142-o2144 [ doi:10.1107/S1600536805018106 ]

6a-Methyl-7-phenylsulfonyl-6-phenylsulfonylmethyl-7,7a-dihydro-6aH-cyclopropa[d][1,2,3]triazolo[4,3-b]pyridazine acetone hemisolvate

A. Katrusiak and A. Katrusiak

Online 17 June 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.011 Å
R factor = 0.058
wR factor = 0.121
Data-to-parameter ratio = 13.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.92 Ratio 

Alert level B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
            Rint given   0.158
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 .........       0.16       
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         39 Perc. 
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.32 Ratio 
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         11       

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C19     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C32     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.01       
PLAT751_ALERT_4_C Bond    Calc     0.96000, Rep    0.959(8) ......  Senseless su    
              C31  -H31A    1.555   1.555                                       
PLAT751_ALERT_4_C Bond    Calc     0.96000, Rep    0.958(9) ......  Senseless su    
              C31  -H31B    1.555   1.555                                       
PLAT751_ALERT_4_C Bond    Calc     0.96000, Rep    0.963(9) ......  Senseless su    
              C31  -H31C    1.555   1.555                                       
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(7) ......  Senseless su    
              C32  -C31  -H31A    1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(8) ......  Senseless su    
              C32  -C31  -H31B    1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.8(8) ......  Senseless su    
              H31A -C31  -H31B    1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.2(8) ......  Senseless su    
              C32  -C31  -H31C    1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.4(9) ......  Senseless su    
              H31A -C31  -H31C    1.555   1.555   1.555                         
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.4(8) ......  Senseless su    
              H31B -C31  -H31C    1.555   1.555   1.555                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C3 H6 O                                                           

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C21.5 H21 N4 O4.5 S2
            Atom count from _chemical_formula_moiety:C20 H18 N4 O4 S2

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
  11 ALERT type 4 Improvement, methodology, query or suggestion