(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o1455-o1457 [ doi:10.1107/S1600536802021487 ]

S,S'-(But-2-yne-1,4-diyl)bis(L-cysteine) monohydrate

Y.-M. Shi and W.-Q. Zhang

Online 30 November 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.043
wR factor = 0.094
Data-to-parameter ratio = 6.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_736  Alert C H...A   Calc     1.98(4), Rep   1.982(12) ....       3.33 su-Ratio
                     H1B  -O2      1.555   1.445

PLAT_736  Alert C H...A   Calc     2.05(5), Rep   2.053(13) ....       3.85 su-Ratio
                     H1C  -O1      1.555   1.545

PLAT_741  Alert C Bond    Calc     0.85(2), Rep     0.85000 ....    Missing s.u.
                     N1   -H1A     1.555   1.555

PLAT_741  Alert C Bond    Calc     0.85(4), Rep     0.85000 ....    Missing s.u.
                     N1   -H1B     1.555   1.555

PLAT_741  Alert C Bond    Calc     0.85(6), Rep     0.85000 ....    Missing s.u.
                     N1   -H1C     1.555   1.555

PLAT_745  Alert C D-H     Calc     0.85(4), Rep     0.85000 ....    Missing su
                     N1   -H1B     1.555   1.555

PLAT_745  Alert C D-H     Calc     0.85(6), Rep     0.85000 ....    Missing su
                     N1   -H1C     1.555   1.555

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      0.922                            
          Tmax scaled      0.922 Tmin scaled      0.810                         

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           26.32                 
         From the CIF: _reflns_number_total               1262                  
         Count of symmetry unique reflns          921                           
         Completeness (_total/calc)            137.02%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       341                           
         Fraction of Friedel pairs measured     0.370                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure                    


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 7 Alert Level C = Please check