(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o853 [ doi:10.1107/S1600536812006897 ]

2-(3-Aminopyridinium-1-yl)-3-carboxypropanoate monohydrate

G. Millán Corrales, D. Morales-Morales, S. Hernández-Ortega, J. J. Campos-Gaxiola and A. Cruz Enríquez

Online 24 February 2012

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.002 Å
R factor = 0.028
wR factor = 0.058
Data-to-parameter ratio = 11.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O2     --  C1      ..        7.1 su   

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           25.31
           From the CIF: _reflns_number_total               1868
           Count of symmetry unique reflns         1015
           Completeness (_total/calc)            184.04%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       853
           Fraction of Friedel pairs measured     0.840
           Are heavy atom types Z>Si present         no
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          8      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT792_ALERT_1_G Note: The Model has Chirality at C2     (Verify)          S      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          68 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   0 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check