Acta Cryst. (2012). E68, i52-i53
[ doi:10.1107/S1600536812026669 ]

Thallium(I) copper(I) thorium(IV) triselenide, TlCuThSe₃

L. A. Koscielski and J. A. Ibers

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (Se-Cu) = 0.001 Å
• R factor = 0.021
• wR factor = 0.046
• Data-to-parameter ratio = 19.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT923_ALERT_1_A S    values in the CIF and FCF Differ by .......     -1.186      

Alert level B
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:   TH1    --  TH1     ..       4.17 Ang. 
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:   TH1    --  TH1     ..       4.17 Ang. 
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:   TL1    --  CU1     ..       4.01 Ang. 
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:   TL1    --  TL1     ..       4.17 Ang. 
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:   SE1    --  TL1     ..       5.62 Ang. 
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:   SE1    --  TL1     ..       5.62 Ang. 
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:   SE2    --  TL1     ..       4.57 Ang. 
PLAT922_ALERT_1_B wR2 in the CIF and FCF Differ by ...............     0.0149      
PLAT927_ALERT_1_B Reported and Calculated  wR2 Differ by .........     0.0149      
PLAT928_ALERT_1_B Reported and Calculated    S value   Differ by .     -1.186      
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.971      
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   TL1    --  CU1     ..       3.74 Ang. 
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   TL1    --  CU1     ..       3.74 Ang. 
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   TL1    --  SE1     ..       3.77 Ang. 
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   TL1    --  SE1     ..       3.77 Ang. 
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   SE1    --  TL1     ..       3.77 Ang. 
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   CU1    --  TL1     ..       3.74 Ang. 
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   CU1    --  TL1     ..       3.74 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              Cu Se3 Th                                                        
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         14      
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.51 eA-3 

Alert level G
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          3      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?

   1 ALERT level A = Most likely a serious problem - resolve or explain
  11 ALERT level B = A potentially serious problem, consider carefully
  11 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   2 ALERT level G = General information/check it is not something unexpected

  18 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

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