(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, o1501-o1503 [ doi:10.1107/S1600536804018938 ]

1-Carboxymethyl-3-hydroxypyridinium chloride-3-hydroxypyridinium-1-acetate (1/1)

H. Zhao, L.-H. Huo, S. Gao, Z.-Y. Zhang, J.-G. Zhao and S. W. Ng

Online 7 August 2004

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
R factor = 0.033
wR factor = 0.090
Data-to-parameter ratio = 15.8

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:      0.709     0.930
            Tmin' and Tmax expected:      0.885     0.929
            RR' =      0.800
            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 .............       0.80       
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Rat
              O5   -H5O     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Rat
              O5   -H5O     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.68(3), Rep   1.680(10) ......       3.00 su-Rat
              H5O  -O2      1.555   1.555                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C7 H7 N O3                                                        
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              Cl                                                                

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.47
           From the CIF: _reflns_number_total               3484
           Count of symmetry unique reflns         1856
           Completeness (_total/calc)            187.72%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1628
           Fraction of Friedel pairs measured     0.877
           Are heavy atom types Z>Si present          yes

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

   4 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
   2 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion