Acta Cryst. (2009). E65, m1050  [ doi:10.1107/S1600536809030700 ]

Tris(dibenzoylmethanido-²O,O')[(6S,8S)-(+)-7,7-dimethyl-3-(2-pyridyl)-5,6,7,8-tetrahydro-6,8-methanoisoquinoline-²N,N']gadolinium(III)

X.-L. Li and L.-F. He

Online 8 August 2009

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.009 Å
• R factor = 0.034
• wR factor = 0.074
• Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.06      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.65 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Gd1    --  O4      ..       6.76 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Gd1    --  N1      ..       5.15 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C14     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C44     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C59     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C60     
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      

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               9009
           Count of symmetry unique reflns         5100
           Completeness (_total/calc)            176.65%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3909
           Fraction of Friedel pairs measured     0.766
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G The Model has Chirality at C57     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C58     (Verify) ....          S      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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