Acta Cryst. (2003). E59, i101-i102  [ doi:10.1107/S1600536803013035 ]

A gadolinium and niobium oxide sulfide, Gd₃NbS₃O₄

H. Kabbour, L. Cario, C. Deudon and A. Meerschaut

Online 24 June 2003

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (Nb-O) = 0.005 Å
• R factor = 0.030
• wR factor = 0.061
• Data-to-parameter ratio = 30.7

checkCIF results

No syntax errors found


 Alert Level A:



PLAT_111  Alert A ADDSYM Detects (Pseudo) Centre of Symmetry .....        100 PerFit

PLAT_112  Alert A ADDSYM Detects Additional (Pseudo) Symm. Elem...          m

PLAT_113  Alert A ADDSYM Suggests Possible Pseudo/New Spacegroup .          Pnma

 Alert Level C:



STRVAL_01                                                                       
         From the CIF: _refine_ls_abs_structure_Flack    0.554                  
         From the CIF: _refine_ls_abs_structure_Flack_su    0.014               
           Alert C Flack test results are ambiguous.                            

General Notes



ABSTM_02  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10             
          Tmin and Tmax reported:      0.192     0.641                          
          Tmin and Tmax expected:      0.130     0.639                          
          RR =      1.466                                                       
          Please check that your absorption correction is appropriate.          

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           34.96                 
         From the CIF: _reflns_number_total               3130                  
         Count of symmetry unique reflns         1672                           
         Completeness (_total/calc)            187.20%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      1458                           
         Fraction of Friedel pairs measured     0.872                           
         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.          


 3 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check

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