(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m359-m360 [ doi:10.1107/S1600536803009723 ]

Dichlorobis(triphenylphosphine oxide)magnesium

B. E. Kucera, M. M. Olmstead, R. S. Tanke and S. M. Kauzlarich

Online 23 May 2003

Key indicators

Single-crystal X-ray study
T = 90 K
Mean (C-C) = 0.002 Å
R factor = 0.023
wR factor = 0.061
Data-to-parameter ratio = 24.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           30.00                 
         From the CIF: _reflns_number_total               4774                  
         From the CIF: _diffrn_reflns_limit_ max hkl   26.   45.   13.          
         From the CIF: _diffrn_reflns_limit_ min hkl  -26.  -45.  -13.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl   29.   45.   13.                               
         Calculated minimum hkl  -29.  -45.  -13.                               
          ALERT: Expected hkl max differ from CIF values                        

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           30.00                 
         From the CIF: _reflns_number_total               4774                  
         Count of symmetry unique reflns         2524                           
         Completeness (_total/calc)            189.14%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      2250                           
         Fraction of Friedel pairs measured     0.891                           
         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.