(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o488 [ doi:10.1107/S1600536810003181 ]

5-Phenyl-3-(2-thienyl)-1,2,4-triazolo[3,4-a]isoquinoline

F. N. Khan, P. Manivel, K. Prabakaran, V. R. Hathwar and S. W. Ng

Online 30 January 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.057
wR factor = 0.128
Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      
PLAT048_ALERT_1_C MoietyFormula Not Given ........................          ?
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         10      

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           27.50
           From the CIF: _reflns_number_total               3670
           Count of symmetry unique reflns         2142
           Completeness (_total/calc)            171.34%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1528
           Fraction of Friedel pairs measured     0.713
           Are heavy atom types Z>Si present        yes
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      14.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         45      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   3 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
   3 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