(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o717-o719 [ doi:10.1107/S1600536802009509 ]

Hydrogen-bonding patterns in trimethoprim trifluoroacetate

S. Francis, P. T. Muthiah, G. Bocelli and L. Righi

Online 8 June 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.059
wR factor = 0.188
Data-to-parameter ratio = 15.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           31.69                 
         From the CIF: _reflns_number_total               5238                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         6176                           
         Completeness (_total/calc)             84.81%                          
          Alert A: < 85% complete (theta max?)                                  


 Alert Level B:



PLAT_031  Alert B Refined Extinction parameter within range ....       1.93 Sigma


 Alert Level C:



DIFMX_01  Alert C The maximum difference density is > 0.1*ZMAX*0.75             
          _refine_diff_density_max given =      0.885                           
          Test value =      0.675                                               

DIFMX_02  Alert C The minimum difference density is > 0.1*ZMAX*0.75             
          The relevant atom site should be identified.                          

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           31.69                 
         From the CIF: _reflns_number_total               5238                  
         From the CIF: _diffrn_reflns_limit_ max hkl   13.   27.   14.          
         From the CIF: _diffrn_reflns_limit_ min hkl  -13.  -27.  -14.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl   15.   28.   14.                               
         Calculated minimum hkl  -15.  -28.  -14.                               
          ALERT: Expected hkl max differ from CIF values                        


 1 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 2 Alert Level C = Please check