(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m61-m62 [ doi:10.1107/S1600536802001459 ]

Tetrakis(trimethylammonioacetato-O)copper(II) bis(hexafluorophosphate)

Y.-Y. Yang, X.-M. Chen and S. W. Ng

Online 31 January 2002

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.027
wR factor = 0.071
Data-to-parameter ratio = 6.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

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:   C20 H44 Cu1 F12 N4 O8 P2     
          Atom count from _chemical_formula_moiety:C5 H11 Cu1 F12 N1 O2 P2      

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.99                 
         From the CIF: _reflns_number_total                544                  
         Count of symmetry unique reflns          506                           
         Completeness (_total/calc)            107.51%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured        38                           
         Fraction of Friedel pairs measured     0.075                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure