(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1591 [ doi:10.1107/S1600536811020940 ]

N,N'-Bis(3-methylphenyl)succinamide dihydrate

B. S. Saraswathi, S. Foro and B. T. Gowda

Online 4 June 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
Disorder in main residue
R factor = 0.126
wR factor = 0.159
Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT410_ALERT_2_A Short Intra H...H Contact  H4     ..  H9'A    ..       1.74 Ang.

Author Response: The methyl group (C9) is disordered with respect to the 3 and 5 positions of the benzene ring and no real short intramolecular contacts are present.


Alert level B
PLAT303_ALERT_2_B Full Occupancy H-Atom  H5     with # Connections          3      

Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.126
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         47 Perc.
PLAT082_ALERT_2_C High R1 Value ..................................       0.13      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C5     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         28      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          5      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          5      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          1      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          9 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          3      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         10      

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

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