Acta Cryst. (2009). E65, o2126-o2127  [ doi:10.1107/S1600536809031031 ]

Theophylline-gentisic acid (1/1)

S. Aitipamula, P. S. Chow and R. B. H. Tan

Online 8 August 2009

Key indicators

• Single-crystal X-ray study
• T = 110 K
• Mean (C-C) = 0.002 Å
• R factor = 0.046
• wR factor = 0.127
• Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.04      

Alert level G
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 

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

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

Copyright © International Union of Crystallography
IUCr Webmaster