(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o142 [ doi:10.1107/S1600536808041263 ]

1-(2,6-Dichlorobenzoyl)-3-(3-methoxyphenyl)thiourea

M. Khawar Rauf, M. Bolte and A. Badshah

Online 17 December 2008

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.035
wR factor = 0.087
Data-to-parameter ratio = 18.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.83 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.81 Ratio

Alert level C
            Value of measurement temperature given =   173.000
            Value of melting point given =     0.000
PLAT213_ALERT_2_C Atom O2      has ADP max/min Ratio .............       3.10 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     --  C2      ..       6.05 su   
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.46      
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc.
PLAT430_ALERT_2_C Short Inter D...A Contact  O1     ..  O1      ..       2.85 Ang. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   5 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
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check