(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o74-o76 [ doi:10.1107/S1600536801021304 ]

Bis(L-proline) hydrogen(1+) perchlorate

S. Pandiarajan, B. Sridhar and R. K. Rajaram

Online 22 December 2001

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
Disorder in solvent or counterion
R factor = 0.051
wR factor = 0.145
Data-to-parameter ratio = 7.0

checkCIF results

No syntax errors found



ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_202  Alert C Isotropic non-H Atoms in Anion/Solvent       =          1

PLAT_302  Alert C Anion/Solvent Disorder .......................       9.00 Perc.

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and _chemical_formula_moiety. This is           
          usually due to the moiety formula being in the wrong format.          
          Atom count from _chemical_formula_sum:   C10 H19 Cl1 N2 O8            
          Atom count from _chemical_formula_moiety:C10 H18 Cl1 N2 O8            

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           24.97                 
         From the CIF: _reflns_number_total               1420                  
         Count of symmetry unique reflns         1422                           
         Completeness (_total/calc)             99.86%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured         0                           
         Fraction of Friedel pairs measured     0.000                           
         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

 2 Alert Level C = Please check