(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2003). E59, o1535-o1537 [ doi:10.1107/S1600536803017148 ]

3-Phenyl-5-p-tolyl-4-(3,4,5-trimethoxybenzylamino)-4H-1,2,4-triazole

S. Isik, B. C. Olcay, A. Agar and S. Sasmaz

Online 24 September 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.070
wR factor = 0.224
Data-to-parameter ratio = 21.7

checkCIF/PLATON results

No syntax errors found




Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      0.877
            Test value =      0.800
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       0.88 e/A   3
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N2     -   N3       =      12.00 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C1     -   C3       =      10.95 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C2     -   C9       =      12.31 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C5     -   C6       =      10.28 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C10    -   C11      =       7.60 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C12    -   C15      =       8.05 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C13    -   C14      =       9.46 su    

Alert level C
CHEMW01_ALERT_1_C  The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account.
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         42 Perc. 
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.80 mm    
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.85       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.65 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.78 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     -   C8       =       5.05 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C4     -   C5       =       6.30 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C12    -   C13      =       6.36 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C5     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C3     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C12     

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C25 H25 N4 O3
            Atom count from the _atom_site data:  C25 H26 N4 O3
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C25 H25 N4 O3
           TEST: Compare cell contents of formula and atom_site data
 
           atom    Z*formula  cif sites diff
           C        100.00    100.00    0.00
           H        100.00    104.00   -4.00
           N         16.00     16.00    0.00
           O         12.00     12.00    0.00

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

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