(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o2057 [ doi:10.1107/S160053680803153X ]

2-Aminopyridinium 4-methylbenzoate dihydrate

Y. Liu and J. Li

Online 4 October 2008

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R factor = 0.032
wR factor = 0.089
Data-to-parameter ratio = 9.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C7     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels ..........          4      
PLAT757_ALERT_4_C D...A   Calc     2.70539, Rep    2.705(2) ......  Senseless su   
              O1W  -O2W     1.555   1.555                                      
PLAT757_ALERT_4_C D...A   Calc     2.75773, Rep    2.758(2) ......  Senseless su   
              O2W  -O1W     1.555   2.555                                      

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           26.99
           From the CIF: _reflns_number_total               1567
           Count of symmetry unique reflns         1581
           Completeness (_total/calc)             99.11%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          8      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   2 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
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check