(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1517-o1518 [ doi:10.1107/S1600536803020336 ]

3,7,8-Trihydroxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid (fulvic acid) methanol 0.75-solvate

J.-F. Wang, M.-J. Fang, H.-Q. Huang, G.-L. Li, W.-J. Su and Y.-F. Zhao

Online 24 September 2003

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.007 Å
R factor = 0.075
wR factor = 0.196
Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93       
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         49 Perc. 
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 ............       0.25 Ratio 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....       C11A     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.09       
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.51       
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.11       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT432_ALERT_2_C Short Inter X...Y Contact  O8A    ..  C9B      =       2.94 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  12 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
   5 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
   1 ALERT type 4 Improvement, methodology, query or suggestion