(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m357-m359 [ doi:10.1107/S160053680201067X ]

1,4-Butanediammonium tetrachloromercurate(II)

M. Amami, R. Zouari, A. Ben Salah and H. Burzlaff

Online 29 June 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.018 Å
R factor = 0.036
wR factor = 0.073
Data-to-parameter ratio = 14.0

checkCIF results

No syntax errors found


 Alert Level B:



THETM_01  Alert B The value of sine(theta_max)/wavelength is less than 0.575    
          Calculated sin(theta_max)/wavelength =    0.5599

Author response: It is noticed that zero intensity was observed for the reflections at higher angles, which is a characteristic behavior of this family of organo-metallic compound (Spengler et al., 1998, Zouari et al.1998).

PLAT_112  Alert B ADDSYM Detects Additional (Pseudo) Symm. Elem.          A

Author response: The symmetry of these first layer of the structure taken alone is A2/m. The 4DA chains building the second layer of the structure have only the P21/c symmetry.


 Alert Level C:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           23.45                 
         From the CIF: _reflns_number_total                741                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns          802                           
         Completeness (_total/calc)             92.39%                          
          Alert C: < 95% complete                                               


 0 Alert Level A = Potentially serious problem

 2 Alert Level B = Potential problem

 1 Alert Level C = Please check