(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3442-o3443
[ doi:10.1107/S160053681204768X ]

2,6-Diamino-4-chloropyrimidine-benzoic acid (1/1)

K. Thanigaimani, N. C. Khalib, S. Arshad and I. A. Razak

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.036
wR factor = 0.101
Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.0      
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H2N3   ...          ?      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.594         16      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          5      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          83 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

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