(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1389-o1390 [ doi:10.1107/S1600536804017751 ]

N,N'-Bis(p-tolyl)-2,2'-(m-phenylenedioxy)diacetamide

S.-S. Zhang, Y.-H. Wen, J. Liang and X.-M. Li

Online 24 July 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.085
wR factor = 0.257
Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for        C18     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for        C21     

Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -0.623
            Test value =     -0.600
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.627
            Test value =      0.600
DIFMX02_ALERT_1_C  The minimum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.257
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT084_ALERT_2_C High R2 Value ..................................       0.26       
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.63 e/A   3
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............      -0.62 e/A   3
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.21 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.73 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C19     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C20     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C22     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C23     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.09       
PLAT334_ALERT_2_C Small Average Benzene C-C Dist.  C18    -C23           1.35 Ang.  
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......         C1     
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......        C24     
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9A    ..  CG1     ..       2.80 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9B    ..  CG2     ..       2.88 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C24 H24 N2 O4                                                     

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 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
   6 ALERT type 4 Improvement, methodology, query or suggestion