(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, m457-m458 [ doi:10.1107/S1600536801014398 ]

Low-temperature structure of a twinned crystal of tris(2,4-pentanedionato)(1,10-phenanthroline)samarium(III)

U. K. Urs, K. Shalini, T. S. Cameron, S. A. Shivashankar and T. N. Guru Row

Online 20 September 2001

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.012 Å
R factor = 0.073
wR factor = 0.201
Data-to-parameter ratio = 15.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.04                 
         From the CIF: _reflns_number_total              23142                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         5098                           
         Completeness (_total/calc)            453.94%                          
          Alert A: > 15% excess reflns - sys abs data present?

Author response: The extra reflections are due to the fact that we collected both sets of twin reflections but many of these reflections are allocated to only one or the other of the two twins.


 1 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 0 Alert Level C = Please check