(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m3287-m3288 [ doi:10.1107/S1600536806044436 ]

[(1,2:5,6-)-Cycloocta-1,5-diene]bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiolato]platinum(II)

G. Rivera, H. Torrens and S. Bernès

Online 15 November 2006

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.009 Å
Disorder in main residue
R factor = 0.032
wR factor = 0.071
Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         C7

Author Response: ... A constant feature found in perfluorinated molecules is that F atoms have significantly higher displacement parameters than their carrier C atoms. In the present case differences in parameters are magnified due to the disorder on CF~3~ groups.


Alert level B
PLAT213_ALERT_2_B Atom F712    has ADP max/min Ratio .............       4.60 prola
PLAT213_ALERT_2_B Atom F732    has ADP max/min Ratio .............       4.40 prola
PLAT220_ALERT_2_B Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       3.85 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C10     

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.180     0.290
            Tmin and Tmax expected:      0.140     0.292
            RR =      1.292
            Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.31      
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT213_ALERT_2_C Atom F711    has ADP max/min Ratio .............       3.10 prola
PLAT213_ALERT_2_C Atom F721    has ADP max/min Ratio .............       3.20 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.82 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Pt1

PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.35      
PLAT301_ALERT_3_C Main Residue  Disorder .........................      13.00 Perc.
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C8     -   C11_a  ...       1.38 Ang. 

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

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