(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2001). E57, i75-i76 [ doi:10.1107/S1600536801012983 ]
Pentaamminenitrosylchromium(III) dichloride

H. Akashi, M. Mori and T. Shibahara

Online 10 August 2001
Key indicators

Single-crystal X-ray study
T = 273 K
Mean (O-N) = 0.008 Å
Disorder in main residue
R factor = 0.044
wR factor = 0.117
Data-to-parameter ratio = 17.7
checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



PLAT_301  Alert B Main Residue Disorder ........................      38.00 Perc.


 Alert Level C:



PLAT_302  Alert C Anion/Solvent Disorder .......................      50.00 Perc.

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and the formula from the _atom_site* data.      
          Atom count from _chemical_formula_sum:H15 Cl2 Cr1 N6 O1               
          Atom count from the _atom_site data:  H12.5 Cl1 Cr0.25 N2.5 O0.25     

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      1.189                            
          Tmax scaled      0.841 Tmin scaled      0.698                         

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  Cl2 Cr1 H15 N6 O1                 
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         Cl         8.00      4.00    4.00                                      
         Cr         4.00      1.00    3.00                                      
         H         60.00     50.00   10.00                                      
         N         24.00     10.00   14.00                                      
         O          4.00      1.00    3.00                                      
          Difference between formula and atom_site contents detected.           
          ALERT: Large difference may be due to a                               
          symmetry error - see SYMMG tests                                      

CHEMW_03                                                                        
         From the CIF: _cell_formula_units_Z                    4               
         From the CIF: _chemical_formula_weight           238.06                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         Cr       52.00    0.25   13.00                                         
         N        14.01    2.50   35.02                                         
         O        16.00    0.25    4.00                                         
         Cl       35.45    1.00   35.45                                         
         H         1.01   12.50   12.60                                         
         Calculated formula weight              100.07                          
          ALERT: The ratio of given/expected molecular weight as calculated     
          from the _atom_site* data lies outside                                
          the range 0.90 <> 1.10                                                


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 1 Alert Level C = Please check