(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m96-m97 [ doi:10.1107/S160053680302854X ]

Bis(4-benzoyl-3-methyl-1-phenyl-1H-pyrazol-5-onato)diethanolcadmium(II)

H.-Z. Xu, Y.-Q. Zhu, X. Zhang and H.-L. Zhu

Online 19 December 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.041
wR factor = 0.084
Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       8.31 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.60 Ratio 
PLAT360_ALERT_2_A Short  C(sp3)-C(sp3) Bond  C18    -   C19      =       1.20 Ang.  

Alert level C
PLAT213_ALERT_2_C Atom C19     has ADP max/min Ratio .............       3.10 prolat
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C4     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         O3     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C6     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C18     
PLAT320_ALERT_2_C Check Hybridisation of  C18    in Main Residue .          ?     
PLAT331_ALERT_2_C Small Av. Phenyl C-C Dist. C1     -   C6       =       1.37 Ang.  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            O1  -CD1 -O1  -C7    121.00100.00   2.666   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8     
            O2  -CD1 -O2  -C11  -177.00100.00   2.666   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         15     
            O3  -CD1 -O3  -C18   119.00100.00   2.666   1.555   1.555   1.555   

   3 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   0 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