Acta Cryst. (2002). E58, m33-m35  [ doi:10.1107/S1600536801021316 ]

{-1,4,7,10-Tetrakis[(S)-2-hydroxypropyl-O]-1,4,7,10-tetraazacyclododecane-⁴N}cadmium(II) salicylate perchlorate hemihydrate

C. B. Smith, S. F. Lincoln, M. R. Taylor and K. P. Wainwright

Online 22 December 2001

Key indicators

• Single-crystal X-ray study
• T = 168 K
• Mean (C-C) = 0.010 Å
• H-atom completeness 99%
• Disorder in solvent or counterion
• R factor = 0.037
• wR factor = 0.061
• Data-to-parameter ratio = 8.4

checkCIF results

No syntax errors found


 Alert Level A:



DIFF_020  Alert A _diffrn_standards_interval_count and                          
          _diffrn_standards_interval_time are missing. Number of measurements   
          between standards or time (min) between standards.                    


 Alert Level B:



PLAT_111  Alert B ADDSYM detects (pseudo) centre of symmetry ...         95 Perc Fit

PLAT_113  Alert B ADDSYM suggests Pseudo/New Spacegroup ........       P21/m

PLAT_213  Alert B Atom C1G     has ADP max/min Ratio ...........       4.60 oblate


 Alert Level C:



PLAT_162  Alert C Missing or Zero su (esd) on y-coordinate for .       CD

PLAT_214  Alert C Atom O8      (Anion/Solvent) ADP max/min Ratio       4.50 prolate

PLAT_302  Alert C Anion/Solvent Disorder .......................       8.00 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:C27 H50 Cd1 Cl1 N4 O11.5        
          Atom count from the _atom_site data:  C27 H49 Cd1 Cl1 N4 O11.5        

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  C27 H50 Cd1 Cl1 N4 O11.5          
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         54.00     54.00    0.00                                      
         H        100.00     98.00    2.00                                      
         Cd         2.00      2.00    0.00                                      
         Cl         2.00      2.00    0.00                                      
         N          8.00      8.00    0.00                                      
         O         23.00     23.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           26.41                 
         From the CIF: _reflns_number_total               3539                  
         Count of symmetry unique reflns         3565                           
         Completeness (_total/calc)             99.27%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured         0                           
         Fraction of Friedel pairs measured     0.000                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure                    


 1 Alert Level A = Potentially serious problem

 3 Alert Level B = Potential problem

 3 Alert Level C = Please check

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