(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1321-m1323 [ doi:10.1107/S1600536804019592 ]

A hexacoordinated aluminium complex with a new type of seven-membered chelate ring involving a cyclic phosphate ester

N. Satish Kumar, J. J. Vittal and K. C. Kumara Swamy

Online 28 August 2004

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
Disorder in solvent or counterion
R factor = 0.046
wR factor = 0.142
Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.85 Ratio 

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.632     0.831
            Tmin' and Tmax expected:      0.774     0.797
            RR' =      0.783
            Please check that your absorption correction is appropriate.
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 
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.78       
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.96       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.04       
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C20     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      53.00 A   3  

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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