(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o1446-o1448 [ doi:10.1107/S160053680202189X ]

2-(p-Bromophenylhydrazono)-3-oxobutanoic acid

S. M. Prasad, S. C. Gupta and A. Rani

Online 30 November 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.011 Å
R factor = 0.071
wR factor = 0.186
Data-to-parameter ratio = 13.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



CHEMS_01  Alert B The sum formula contains elements in the wrong order.         
          Br precedes C                                                         
          Sequence must be C, H, then alphabetical.                             

PLAT_031  Alert B Refined Extinction Parameter within Range ....       1.64 Sigma


 Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10     
          Tmin and Tmax reported:      0.756     0.989                          
          Tmin and Tmax expected:      0.355     0.526                          
          RR =      1.133                                                       
          Please check that your absorption correction is appropriate.          

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           69.88                 
         From the CIF: _reflns_number_total               1912                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         2064                           
         Completeness (_total/calc)             92.64%                          
          Alert C: < 95% complete                                               

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced      
          by the scaled T values. Since the ratio of scaled T's is              
          identical to the ratio of reported T values, the scaling does         
          not imply a change to the absorption corrections used in the          
          study.                                                                
          Ratio of Tmax expected/reported      0.532                            
          Tmax scaled      0.526 Tmin scaled      0.402                         

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           69.88                 
         From the CIF: _reflns_number_total               1912                  
         From the CIF: _diffrn_reflns_limit_ max hkl    8.    8.   11.          
         From the CIF: _diffrn_reflns_limit_ min hkl    0.   -8.  -11.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl    8.    8.   13.                               
         Calculated minimum hkl   -8.   -8.  -13.                               
          ALERT: Expected hkl max differ from CIF values                        


 0 Alert Level A = Potentially serious problem

 2 Alert Level B = Potential problem

 2 Alert Level C = Please check