(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m2978-m2980 [ doi:10.1107/S1600536806040189 ]

Carbonyl(8-hydroxyquinolinato)[tris(2,4-di-tert-butylphenyl)phosphite]rhodium(I) acetone hemisolvate

J. M. Janse van Rensburg, A. Roodt and A. Muller

Online 18 October 2006

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.004 Å
Disorder in solvent or counterion
R factor = 0.039
wR factor = 0.130
Data-to-parameter ratio = 22.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.36      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.18 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.55 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.41 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.08      
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      41.00 A   3 

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:   C53.5 H72 N1 O5.5 P1 Rh1
            Atom count from _chemical_formula_moiety:

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

   4 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check