Acta Cryst. (2006). E62, m3049-m3051  [ doi:10.1107/S1600536806043418 ]

-1,4-Diazabicyclo[2.2.2]octane-²N:N'-bis[bis(O,O'-diisopropyl dithiophosphato-²S,S')cadmium(II)]

C. A. Ellis and E. R. T. Tiekink

Online 25 October 2006

Key indicators

• Single-crystal X-ray study
• T = 103 K
• Mean (C-C) = 0.012 Å
• R factor = 0.056
• wR factor = 0.117
• Data-to-parameter ratio = 21.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT036_ALERT_1_A No s.u. Given for Flack Parameter ..............          ?

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.96      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.76 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.36 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    -   S2      ..       6.03 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C19     
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         12      

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           26.00
           From the CIF: _reflns_number_total              10355
           Count of symmetry unique reflns         5378
           Completeness (_total/calc)            192.54%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4977
           Fraction of Friedel pairs measured     0.925
           Are heavy atom types Z>Si present        yes

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   0 ALERT type 5 Informative message, check

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