(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1148 [ doi:10.1107/S1600536811013377 ]

3-Cyclohexyl-1-(3,5-dinitrobenzoyl)thiourea

S. Saeed, N. Rashid, M. Sher, S. W. Ng and E. R. T. Tiekink

Online 16 April 2011

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.061
wR factor = 0.211
Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N1     --  C1'     ..       5.20 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N3     
PLAT245_ALERT_2_C U(iso) H1A     Smaller than U(eq) C1'     by ...       0.03 AngSq
PLAT245_ALERT_2_C U(iso) H2B     Smaller than U(eq) C3'     by ...       0.05 AngSq
PLAT245_ALERT_2_C U(iso) H4A     Smaller than U(eq) C4'     by ...       0.02 AngSq
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        103      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         13      
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for         C1     
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for         C2     
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for         C3     
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for         C5     
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for         C6     
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         25 Perc.
PLAT432_ALERT_2_G Short Inter X...Y Contact  S1     ..  C14     ..       3.22 Ang. 
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         25      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  10 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check