(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o180-o182 [ doi:10.1107/S1600536802000909 ]

N-HN hydrogen bonds in trimethoprim salicylate methanol solvate [trimethoprim is 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine]

P. Panneerselvam, N. Stanley and P. T. Muthiah

Online 25 January 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
H-atom completeness 86%
R factor = 0.063
wR factor = 0.216
Data-to-parameter ratio = 10.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



PLAT_353  Alert B Long  N-H Bond (0.87A)     N(2)   -   H(2B)  =       1.09 Ang.


 Alert Level C:



DIFMX_01  Alert C The maximum difference density is > 0.1*ZMAX*0.75             
          _refine_diff_density_max given =      0.621                           
          Test value =      0.600                                               

DIFMX_02  Alert C The minimum difference density is > 0.1*ZMAX*0.75             
          The relevant atom site should be identified.                          

PLAT_321  Alert C Check Hybridisation of  C(1A)  in solvent/ion           ?

PLAT_353  Alert C Long  N-H Bond (0.87A)     N(1)   -   H(1)   =       1.04 Ang.

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:C22 H28 N4 O7                   
          Atom count from the _atom_site data:  C22 H24 N4 O7                   

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    2                               
         From the CIF: _chemical_formula_sum  C22 H28 N4 O7                     
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         44.00     44.00    0.00                                      
         H         56.00     48.00    8.00                                      
         N          8.00      8.00    0.00                                      
         O         14.00     14.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 4 Alert Level C = Please check