(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1854-o1855 [ doi:10.1107/S1600536804023219 ]

3-Hydroxypyridinium 3-(carboxymethoxy)phenoxyacetate

S. Gao, J.-W. Liu, L.-H. Huo, H. Zhao and S. W. Ng

Online 25 September 2004

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
R factor = 0.057
wR factor = 0.129
Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.790     0.978
            Tmin' and Tmax expected:      0.956     0.978
            RR' =      0.827
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.83       
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.23       
PLAT731_ALERT_1_C Bond    Calc     0.87(3), Rep   0.870(10) ......       3.00 su-Rat
              N1   -H1N     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.87(3), Rep   0.870(10) ......       3.00 su-Rat
              N1   -H1N     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.77(3), Rep   1.770(10) ......       3.00 su-Rat
              H1N  -O2      1.555   1.555                                       

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

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