(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o441-o442 [ doi:10.1107/S1600536803005166 ]

1H-Nicotinamidium 3,5-dinitrosalicylate

M. Koman, L. Martiska, D. Valigura and T. Glowiak

Online 14 March 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.040
wR factor = 0.110
Data-to-parameter ratio = 9.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



PLAT_305  Alert A Isolated Hydrogen Atom (Outside Bond Range ??)      <H(3')


 Alert Level B:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           65.10                 
         From the CIF: _reflns_number_total               2212                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         2466                           
         Completeness (_total/calc)             89.70%                          
          Alert B: < 90% complete (theta max?)                                  

PLAT_420  Alert B D-H Without Acceptor       O(2)   -  >H(3)              ?


 Alert Level C:



REFNR_01  Alert C Ratio of reflections to parameters is < 10 for a              
          centrosymmetric structure                                             
          sine(theta)/lambda                0.5883                              
          Proportion of unique data used    1.0000                              
          Ratio reflections to parameters   9.5758                              

THETM_01  Alert C The value of sine(theta_max)/wavelength is less than 0.590    
          Calculated sin(theta_max)/wavelength =    0.5883                      

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      1.127                            
          Tmax scaled      0.835 Tmin scaled      0.613                         


 1 Alert Level A = Potentially serious problem

 2 Alert Level B = Potential problem

 2 Alert Level C = Please check