(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1926 [ doi:10.1107/S1600536811025025 ]

5-(Pyridin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one

A. Alsubari, Y. Ramli, E. M. Essassi and H. Zouihri

Online 6 July 2011

Key indicators

Single-crystal X-ray study
T = 296 K, P = 0.0 kPa
Mean (C-C) = 0.002 Å
R factor = 0.036
wR factor = 0.085
Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          5      

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           28.88
           From the CIF: _reflns_number_total               2603
           Count of symmetry unique reflns         1377
           Completeness (_total/calc)            189.03%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1226
           Fraction of Friedel pairs measured     0.890
           Are heavy atom types Z>Si present         no
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2      
PLAT005_ALERT_5_G No _iucr_refine_instruction_details found in CIF          ?
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      

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

   0 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
   1 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check