(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2338 [ doi:10.1107/S1600536810032307 ]

2-Amino-5-chloropyridinium 6-oxo-1,6-dihydropyridine-2-carboxylate 0.85-hydrate

M. Hemamalini and H.-K. Fun

Online 18 August 2010

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.036
wR factor = 0.113
Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

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           30.06
           From the CIF: _reflns_number_total               3632
           Count of symmetry unique reflns         2176
           Completeness (_total/calc)            166.91%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1456
           Fraction of Friedel pairs measured     0.669
           Are heavy atom types Z>Si present        yes
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       4.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          6      

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

   1 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check