(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o734-o736 [ doi:10.1107/S1600536803008936 ]

1,7-Dihydro-1,4,7,10-tetraazacyclododecanephosphine oxide iodide

B. Twamley, O. D. Gupta and J. M. Shreeve

Online 30 April 2003

Key indicators

Single-crystal X-ray study
T = 213 K
Mean (C-C) = 0.010 Å
Disorder in solvent or counterion
R factor = 0.047
wR factor = 0.116
Data-to-parameter ratio = 18.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_302  Alert C Anion/Solvent Disorder .......................      34.00 Perc.

PLAT_601  Alert C Structure Contains Solvent Accessible VOIDS of      94.00 A   3

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.36                 
         From the CIF: _reflns_number_total               1324                  
         Count of symmetry unique reflns          730                           
         Completeness (_total/calc)            181.37%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       594                           
         Fraction of Friedel pairs measured     0.814                           
         Are heavy atom types Z>Si present          yes                         
          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.          


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check