(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1754 [ doi:10.1107/S1600536808025555 ]

Naphthalene-2,3-diol-imidazole (1/1)

Y.-T. Wang, G.-M. Tang and W.-Z. Wan

Online 13 August 2008

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.002 Å
R factor = 0.041
wR factor = 0.125
Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT705_ALERT_1_A D-H     Calc   0.910(15), Rep     1.03(2), Dev..       8.00 Sigma
              O2   -H2A     1.555   1.555                                      
PLAT706_ALERT_1_A H...A   Calc  28.364(16), Rep     1.78(2), Dev..    1661.50 Sigma
              H1B  -O2      1.555   7.755                                      
PLAT706_ALERT_1_A H...A   Calc   1.694(16), Rep     1.57(2), Dev..       7.75 Sigma
              H2A  -N1      1.555   1.555                                      
PLAT706_ALERT_1_A H...A   Calc    28.40(2), Rep     2.09(3), Dev..    1315.50 Sigma
              H2B  -O1      1.555   3.456                                      
PLAT707_ALERT_1_A D...A   Calc   28.483(5), Rep  2.6877(14), Dev..    5159.06 Sigma
              O1   -O2      1.555   7.755                                      
PLAT707_ALERT_1_A D...A   Calc   28.395(5), Rep  2.9185(19), Dev..    5095.30 Sigma
              N2   -O1      1.555   3.456                                      
PLAT708_ALERT_1_A D-H..A  Calc    96.7(10), Rep      166(2), Dev..      69.30 Sigma
              O1   -H1B  -O2      1.555   1.555   7.755                        
PLAT708_ALERT_1_A D-H..A  Calc    89.1(13), Rep      156(2), Dev..      51.46 Sigma
              N2   -H2B  -O1      1.555   1.555   3.456                        

Alert level C
PLAT705_ALERT_1_C D-H     Calc   0.895(14), Rep     0.92(2), Dev..       1.79 Sigma
              O1   -H1B     1.555   1.555                                      
PLAT737_ALERT_1_C D...A   Calc   28.483(5), Rep  2.6877(14) ......       3.57 su-Ra
              O1   -O2      1.555   7.755                                      
PLAT737_ALERT_1_C D...A   Calc   28.395(5), Rep  2.9185(19) ......       2.63 su-Ra
              N2   -O1      1.555   3.456                                      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      

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

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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