(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o211-o214 [ doi:10.1107/S1600536802001174 ]

Bis(L-tyrosinium) sulfate monohydrate

B. Sridhar, N. Srinivasan and R. K. Rajaram

Online 31 January 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
Disorder in solvent or counterion
R factor = 0.030
wR factor = 0.084
Data-to-parameter ratio = 8.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_302  Alert C Anion/Solvent Disorder .......................      14.00 Perc.

PLAT_746  Alert C H...A   Calc     2.08(7), Rep     2.08000 ....    Missing s.u.
                     H1W  -O2      1.555   2.646

PLAT_746  Alert C H...A   Calc     2.08(7), Rep     2.08000 ....    Missing s.u.
                     H1W  -O2      1.555   2.646

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           24.98                 
         From the CIF: _reflns_number_total               2455                  
         Count of symmetry unique reflns         2083                           
         Completeness (_total/calc)            117.86%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       372                           
         Fraction of Friedel pairs measured     0.179                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure                    


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check