(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o360 [ doi:10.1107/S1600536811000316 ]

Triamcinolone acetonide acetate

X. Lu, G.-P. Tang, J.-M. Gu and X.-R. Hu

Online 12 January 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.006 Å
R factor = 0.035
wR factor = 0.100
Data-to-parameter ratio = 7.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.19      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      35.00 A   3 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          5      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         13      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1      

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           25.01
           From the CIF: _reflns_number_total               2216
           Count of symmetry unique reflns         2234
           Completeness (_total/calc)             99.19%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C21     
PLAT791_ALERT_4_G Note: The Model has Chirality at C1     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C2     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C4     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C13    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C14    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C15    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C17    (Verify)          S      

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

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