(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, o1168-o1170 [ doi:10.1107/S160053680101902X ]

Tetraphenylphosphonium 7-phenylethynyl-8-phenyl-7,8-nido-dicarbadecahydroundecaborate(1-)

G. M. Rosair, F. H. Schmidt and A. J. Welch

Online 17 November 2001

Key indicators

Single-crystal X-ray study
T = 160 K
Mean (C-C) = 0.005 Å
H-atom completeness 98%
Disorder in main residue
R factor = 0.087
wR factor = 0.181
Data-to-parameter ratio = 14.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           24.94                 
         From the CIF: _reflns_number_total              11336                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns        12778                           
         Completeness (_total/calc)             88.71%                          
          Alert B: < 90% complete (theta max?)

Author response: The crystal was weakly diffracting such that little was observed beyond 45 degrees in 2 theta so 2 theta max was reduced to 47 degrees to reduce the time for data collection. Recalculation at 2 theta max of 47 degrees gave: _diffrn_reflns_theta_full 23.5 _diffrn_measured_fraction_theta_full 0.991 Even with the reduction in max 2 theta, data collection took nearly 2 weeks and we had a very long queue for the machine at the time


 Alert Level C:



PLAT_301  Alert C Main Residue Disorder ........................       2.00 Perc.

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(72)  -   C(73)  =       1.44 Ang.

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(72') -   C(73') =       1.46 Ang.

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and the formula from the _atom_site* data.      
          Atom count from _chemical_formula_sum:C40 H40 B9 P1                   
          Atom count from the _atom_site data:  C40 H39 B9 P1                   

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C40 H40 B9 P                      
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C        160.00    160.00    0.00                                      
         H        160.00    156.00    4.00                                      
         B         36.00     36.00    0.00                                      
         P          4.00      4.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 3 Alert Level C = Please check