(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, m576-m577 [ doi:10.1107/S1600536801018712 ]

Double cyclometallation of bis[3-(3-methoxyphenyl)pyrazol-1-yl]methane in a bis[(acetylacetonato)palladium(II)] complex

O. Juanes, J.-C. Rodriguez-Ubis and C. J. Pastor

Online 10 November 2001

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.008 Å
R factor = 0.033
wR factor = 0.088
Data-to-parameter ratio = 10.2

checkCIF results

No syntax errors found



ADDSYM reports no extra symmetry


 Alert Level A:



THETM_01  Alert A The value of sine(theta_max)/wavelength is less than 0.550    
          Calculated sin(theta_max)/wavelength =    0.5421

Author response: The calculated sin(theta_max)/wavelength is 0.5424. That value is because our four circle diffractometer, Bruker P4, has a problem and it is not posible to increase the 2theta angle more than 113.5 degrees. But the calculated sin(theta_max)/wavelength is very close to the limit 0.550

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      0.289                            
          Tmax scaled      0.225 Tmin scaled      0.099                         


 1 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 0 Alert Level C = Please check