(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m64-m66 [ doi:10.1107/S1600536803001193 ]

A triclinic polymorph of octa-tert-butoxytetralithiumtetrasodium

W. Clegg, A. M. Drummond, S. T. Liddle and R. E. Mulvey

Online 24 January 2003

Key indicators

Single-crystal X-ray study
T = 160 K
Mean (C-C) = 0.003 Å
R factor = 0.036
wR factor = 0.094
Data-to-parameter ratio = 16.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



CRYSS_02  Alert B The value of _exptl_crystal_size_min is > 0.6                 
 Minimum crystal size given =   0.800

Author response: Crystals are difficult to handle and prone to damage on cutting, leading to poorer diffraction. Also, intensities are generally weak, so a larger crystal is preferred. Excellent R~int~ and final R values show there is no problem resulting from the crystal size.


 Alert Level C:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.00                 
         From the CIF: _reflns_number_total              22410                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns        23943                           
         Completeness (_total/calc)             93.60%                          
          Alert C: < 95% complete                                               

PLAT_601  Alert C Structure Contains Solvent Accessible VOIDS of      50.00 A   3


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 2 Alert Level C = Please check