Acta Cryst. (2006). E62, m3295-m3297  [ doi:10.1107/S1600536806046794 ]

Tetrakis[-2-(1,3-dithian-2-ylidene)-3-oxobutanoato-²O:O']bis[aquacopper(II)]

Z.-L. Xu, G.-B. Che and S. W. Ng

Online 15 November 2006

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.004 Å
• Disorder in main residue
• R factor = 0.034
• wR factor = 0.092
• Data-to-parameter ratio = 17.6

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.432     0.745
            Tmin(prime) and Tmax expected:      0.503     0.732
            RR(prime) =      0.844
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.82      
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.17 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.41 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C23     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cu1     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       8.00 Perc.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C2     -   C5     ...       1.35 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10      
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O2W  -H2W2    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O2W  -H4#     1.555   1.555                                      

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C32 H40 Cu2 O14 S8
            Atom count from _chemical_formula_moiety:C320 H360 Cu80 O120 S880
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 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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