(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2003). E59, m276-m279 [ doi:10.1107/S1600536803008547 ]
Dimethanoltetrakis[5,10,15,20-tetrakis(2,6-dichlorophenyl)porphinato]manganese(III) hexacyanooctaselenidorhenate(III) tridecahydrate

S.-M. Park, S. Kim, A. J. Lough, S.-J. Kim and Y. Kim

Online 30 April 2003
Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.017 Å
R factor = 0.071
wR factor = 0.196
Data-to-parameter ratio = 21.8
checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



ABSTM_02  Alert B The ratio of expected to reported Tmax/Tmin(RR) is > 1.50     
          Tmin and Tmax reported:      0.320     0.530                          
          Tmin and Tmax expected:      0.293     0.827                          
          RR =      1.706                                                       
          Please check that your absorption correction is appropriate.          

PLAT_420  Alert B D-H Without Acceptor       O2W    -   H2WA              ?

PLAT_420  Alert B D-H Without Acceptor       O2W    -   H2WB              ?

PLAT_420  Alert B D-H Without Acceptor       O4W    -   H4WB              ?


 Alert Level C:



CRYSC_01  Alert C The word below has not been recognised as a standard          
          identifier.                                                           
          plate                                                                 

CRYSC_01  Alert C No recognised colour has been given for crystal colour.       

PLAT_213  Alert C Atom C92     has ADP max/min Ratio ...........       3.30 prolate

PLAT_213  Alert C Atom C93     has ADP max/min Ratio ...........       3.60 prolate

PLAT_602  Alert C VERY LARGE Solvent Accessible VOID(S) in Structure      !

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:C190 H138 Cl32 Mn4 N22 O21 Re6  
          Atom count from the _atom_site data:  C190 H128 Cl32 Mn4 N22 O16 Re6  

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      1.561                            
          Tmax scaled      0.827 Tmin scaled      0.499                         

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    1                               
         From the CIF: _chemical_formula_sum  C190 H138 Cl32 Mn4 N22 O21 Re6 Se 
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C        190.00    190.00    0.00                                      
         H        138.00    128.00   10.00                                      
         Cl        32.00     32.00    0.00                                      
         Mn         4.00      4.00    0.00                                      
         N         22.00     22.00    0.00                                      
         O         21.00     16.00    5.00                                      
         Re         6.00      6.00    0.00                                      
         Se         8.00      8.00    0.00                                      
          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                    1               
         From the CIF: _chemical_formula_weight          6168.26                
         TEST: Calculate formula weight from _atom_site_*                       
         atom     mass    num     sum                                           
         C        12.01  190.00 2282.09                                         
         H         1.01  128.00  129.02                                         
         N        14.01   22.00  308.15                                         
         O        16.00   16.00  255.98                                         
         Mn       54.94    4.00  219.75                                         
         Se       78.96    8.00  631.68                                         
         Re      186.21    6.00 1117.24                                         
         Cl       35.45   32.00 1134.50                                         
         Calculated formula weight             6078.42                          
          The ratio of given/expected molecular weight as calculated            
          from the _atom_site* data lies outside                                
          the range 0.99 <> 1.01                                                


 0 Alert Level A = Potentially serious problem

 4 Alert Level B = Potential problem

 5 Alert Level C = Please check