(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o753-o755 [ doi:10.1107/S1600536803009474 ]

Disordered 2,2',3,3',4,6,6'-hepta-O-pivaloyl-,'-trehalose

T. C. Baddeley, S. M. Clow, P. J. Cox, I. G. Davidson, A. M. Murdoch and J. L. Wardell

Online 9 May 2003

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.009 Å
R factor = 0.078
wR factor = 0.234
Data-to-parameter ratio = 9.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



DIFMX_01  Alert C The maximum difference density is > 0.1*ZMAX*0.75             
          _refine_diff_density_max given =      0.689                           
          Test value =      0.600                                               

DIFMX_02  Alert C The minimum difference density is > 0.1*ZMAX*0.75             
          The relevant atom site should be identified.                          

PLAT_213  Alert C Atom C13'    has ADP max/min Ratio ...........       3.20 prolate

PLAT_601  Alert C Structure Contains Solvent Accessible VOIDS of      37.00 A   3

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           26.38                 
         From the CIF: _reflns_number_total               5812                  
         Count of symmetry unique reflns         5828                           
         Completeness (_total/calc)             99.73%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured         0                           
         Fraction of Friedel pairs measured     0.000                           
         Are heavy atom types Z>Si present           no                         
          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

 4 Alert Level C = Please check